115065'5,10,15,25,30,35,40,45,50,55,60,65,70,75,80,85,90''-116.5177994,-116.91230407,-116.80224087,-116.79145043,-116.79230083,-116.79533342,-116.79365944,-116.79274241,-116.79263267,-116.79263267,-116.79264602,-116.79268363,-116.79266697,-116.7926549,-116.79265752,-116.7926536,-116.79265351''500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200,1250,1300,1350,1400''-116.90314029,-116.91230407,-116.91262457,-116.9088477,-116.9054258,-116.90189063,-116.89846693,-116.89783467,-116.89848061,-116.89863035,-116.89773268,-116.89642244,-116.89530157,-116.89463215,-116.89449993,-116.89458538,-116.89466325,-116.89458776,-116.89437992'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-20471_PBEBO'https://www.materialsproject.org/materials/mp-20471''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-20471_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"21.583472174938034,21.58375098941579,30.709424676877326,30.709615538149677,30.709907749057884,30.710500271251874,37.846772760373895,37.84742480946611,37.8485632751205,41.01049004852479,43.98426438832422,43.984855141642065,49.502038923526634,49.50243015489731,49.502443552946154,49.502822637807455,49.50348361310151,49.50388823380824,54.598267807659944,54.59857554440433,54.599249432972584,54.599381509659224,54.60028946418314,63.955242525307774,63.95567647182977,63.95634085078811,63.957688031905896,76.77812847553818,76.77823285324398,76.77825378474634,76.77936136087921,76.77979325264478,76.78038548655279,76.78163929169665,80.87495271310407,97.00048748372068,133.06238339187487,133.06539080120066,133.0659802492434,153.27112981638908,153.27473333962305,153.2760153846656,153.27971015448074""4.117290660056709,4.117238104185226,2.9113953230656455,2.9113776639105624,2.911350627962008,2.911295808200923,2.377155569004802,2.3771161145978064,2.3770472312569404,2.2007854103742956,2.0586453300283547,2.058619052092613,1.841328835286541,1.8413151994545558,1.841314732487925,1.8413015202263743,1.8412784837267318,1.841264382085008,1.6808968225698184,1.6808880764567937,1.6808689243898403,1.680865170798218,1.6808393674360234,1.4556976615328228,1.4556888319552812,1.455675313981004,1.4556479041004615,1.2414206890166632,1.241419261783215,1.2414189755718452,1.2414038311402915,1.2413979258039693,1.2413898281997662,1.2413726854012157,1.1885580572989032,1.0293226650141774,0.8404440382283969,0.8404344621949201,0.840432585399109,0.7923779576424441,0.7923720381992688,0.7923699324171112,0.7923638643082941""4.265302101590838,2.13258986738083,4.119784177594184,2.059860063336016,2.0598110332051562,4.119423236766446,4.617349440610691,9.234259663964593,4.61674643108122,0.5233200332902185,7.662821414699644,3.831262852030435,0.6567616786759055,0.6567472272370465,0.6567467323428192,0.6567327299930659,0.6567083163360189,0.6566933719378123,0.7566467570619904,0.7566346152643852,0.7566080278124034,0.7566028170358244,0.7565669971242132,2.390948855089727,1.1954505422110357,1.1954139747132178,2.3906796612203762,1.0975730724909027,1.097569277214554,0.5487842580641805,1.0975282452213042,1.097512542643811,1.0974910111189198,0.5487227149752695,0.5924887492762155,0.9104783840795483,0.5087979275728185,0.5088284244984173,0.5088344024203123,0.7649271449369842,0.6410302060053783,0.7650684458260048,0.7651753409264991"JVASP-23429"DFT-SCF,JVASP-23429.zip,https://ndownloader.figshare.com/files/23285552;""JVASP-23429"U4Si6Tc7"U4Si6Tc7"Si,Tc,U"Si,Tc,U"3OptB88vdW"OptB88vdW"-0.5356-6.86925229m-3mIm-3mcubic8.238.238.2390.090.090.07.137.137.13109.47109.47109.47173410.745"n;a""Si,0.752,0.907,0.000,0.000,1.659;Si,0.752,0.907,0.000,0.000,1.659;Si,0.752,0.907,0.000,0.000,1.659;Si,0.753,0.908,0.000,0.000,1.662;Si,0.753,0.908,0.000,0.000,1.662;Si,0.752,0.907,0.000,0.000,1.659;Tc,0.436,6.432,5.320,0.000,12.188;Tc,0.437,6.432,5.311,0.000,12.180;Tc,0.437,6.432,5.311,0.000,12.180;Tc,0.436,6.437,5.311,0.000,12.184;Tc,0.360,6.440,5.194,0.000,11.993;Tc,0.436,6.432,5.320,0.000,12.188;Tc,0.436,6.437,5.311,0.000,12.184;U,2.185,5.864,1.483,2.576,12.109;U,2.190,5.855,1.517,2.480,12.042;U,2.192,5.853,1.530,2.393,11.968;U,2.193,5.855,1.530,2.418,11.996"279.1960.7"272\n16.46934 0.0 0.0 0.0 16.46934 0.0 0.0 0.0 16.46934\nSi -7.1448 -1.4604 1.0899\nSi -7.1448 -1.4604 9.3246\nSi -7.1448 6.7743 1.0899\nSi -7.1448 6.7743 9.3246\nSi 1.0899 -1.4604 1.0899\nSi 1.0899 -1.4604 9.3246\nSi 1.0899 6.7743 1.0899\nSi 1.0899 6.7743 9.3246\nSi -7.1448 -7.1448 6.7743\nSi -7.1448 -7.1448 15.0089\nSi -7.1448 1.0899 6.7743\nSi -7.1448 1.0899 15.0089\nSi 1.0899 -7.1448 6.7743\nSi 1.0899 -7.1448 15.0089\nSi 1.0899 1.0899 6.7743\nSi 1.0899 1.0899 15.0089\nSi -7.1448 -7.1448 3.6402\nSi -7.1448 -7.1448 11.8748\nSi -7.1448 1.0899 3.6402\nSi -7.1448 1.0899 11.8748\nSi 1.0899 -7.1448 3.6402\nSi 1.0899 -7.1448 11.8748\nSi 1.0899 1.0899 3.6402\nSi 1.0899 1.0899 11.8748\nSi -1.4604 -7.1448 1.0899\nSi -1.4604 -7.1448 9.3246\nSi -1.4604 1.0899 1.0899\nSi -1.4604 1.0899 9.3246\nSi 6.7743 -7.1448 1.0899\nSi 6.7743 -7.1448 9.3246\nSi 6.7743 1.0899 1.0899\nSi 6.7743 1.0899 9.3246\nSi -4.5945 -7.1448 1.0899\nSi -4.5945 -7.1448 9.3246\nSi -4.5945 1.0899 1.0899\nSi -4.5945 1.0899 9.3246\nSi 3.6402 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5.822790462778746 -2.3771448769043886\n-6.362916e-10 -1.1020894e-09 7.131433627113587\nU Tc Si\n4 7 6\nCartesian\n1.680895 2.911395 1.1885750000000002\n-1.680895 2.911395 -1.18857\n0.0 0.0 3.565715\n3.36179 0.0 -1.18857\n0.8404475 4.3670925 -1.1885675\n0.0 2.911395 3.5657175\n0.0 0.0 0.0\n2.5213425000000003 1.4556975 3.5657175\n-2.320643628532157 4.019471922331263 3.2818863750243\n3.3617900000000005 2.911395 -1.1885675\n-1.041146371467843 1.803318077668737 1.4724036249756993\n2.082292742936469 4.5184850400000006e-13 1.4724036249756998\n4.641287257063531 -4.5184850400000006e-13 3.2818863750243006\n2.3206436285321574 4.019471922332166 -3.281879472025432\n1.0411463714678433 1.803318077667833 -1.4724005279745664\n4.202237500000001 1.4556975 1.1885750000000002\n-0.8404475 4.3670925 1.1885750000000002\n""CIF file written using JARVIS-Tools package.\ndata_U4Si6Tc7\n_symmetry_space_group_name_H-M 'Im-3m'\n_cell_length_a 7.13143\n_cell_length_b 7.13143\n_cell_length_c 7.13143\n_cell_angle_alpha 109.471\n_cell_angle_beta 109.471\n_cell_angle_gamma 109.471\n\n_symmetry_Int_Tables_number 229\n_chemical_formula_structural U4Si6Tc7\n_chemical_formula_sum Si6Tc7U4\n_cell_volume 279.19560281416307\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_fract_occupancy\n Si Si1 1 -0.00000 0.69030 0.69030 1\n Si Si2 1 0.30970 0.30970 0.00000 1\n Si Si3 1 0.69030 0.69030 -0.00000 1\n Si Si4 1 0.69030 -0.00000 0.69030 1\n Si Si5 1 0.30970 0.00000 0.30970 1\n Si Si6 1 0.00000 0.30970 0.30970 1\n Tc Tc1 1 0.50000 0.75000 0.25000 1\n Tc Tc2 1 0.25000 0.50000 0.75000 1\n Tc Tc3 1 0.00000 -0.00000 0.00000 1\n Tc Tc4 1 0.25000 0.75000 0.50000 1\n Tc Tc5 1 0.75000 0.25000 0.50000 1\n Tc Tc6 1 0.75000 0.50000 0.25000 1\n Tc Tc7 1 0.50000 0.25000 0.75000 1\n U U1 1 0.50000 -0.00000 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