80035'5,15,20,30,35,40,45,50,55,60''-133.51322355,-136.59922442,-136.77563408,-136.85508354,-136.85585761,-136.85585761,-136.85619256,-136.85619256,-136.85619962,-136.85621121''500,550,600,650,700,750,800,850,900,950,1000,1050''-133.48701755,-133.51322355,-133.531605,-133.53717356,-133.5377364,-133.53678368,-133.53726446,-133.53625122,-133.53593354,-133.53650513,-133.53632627,-133.53578625'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-556744_PBEBO'https://www.materialsproject.org/materials/mp-556744''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-556744_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"14.836756759595033,14.86343835590929,15.802004417768657,17.470185702762635,17.509929391953612,19.689135173577785,21.130433996465403,21.18087838275767,21.74099480563074,21.77321887277072,22.465579277080735,22.962375817099375,23.596177891464343,24.756651324319808,24.802842455391524,25.300232424356626,25.86051382105434,25.907506666518167,26.97994578038138,27.503397279216806,27.987652133466945,28.573880133051805,29.53505474844714,29.984589133301146,29.99365014880632,30.093693225705184,30.559261793924087,31.81568908557423,32.32284123765809,32.838638151029286,33.159550814083076,35.363843899043474,36.63062306767995,36.95750015749599,38.848756310438695,38.9058477989281,38.968377087477016,39.302069858850196,40.39042122463333,42.89204012020468,44.68529497914825,45.26829451568883,45.73439804425886,47.35365762686803,48.2748723383298,50.174274841417464,54.1037759560588,54.99469330554368,56.45847554297452,58.21983907020424""5.970862192500597,5.960203817185615,5.608246051087537,5.07630958140876,5.064876985352389,4.508938291759172,4.204530492510881,4.194630872483222,4.087814080187751,4.081836991433528,3.9575820752359903,3.8730710219085083,3.7704547168388505,3.5962818130087535,3.5896889671767256,3.5202343217144985,3.4452240222254735,3.439081384457262,3.304766362904627,3.2430473764874987,3.188026141958548,3.1239397107040534,3.0244282366307504,2.9801019085928075,2.9792222710043768,2.9695457907802187,2.9253581484501976,2.812643633951516,2.769661920457976,2.727328330964139,2.701663908386113,2.53815479070438,2.4532359762913494,2.4322855323656243,2.3181211885868453,2.3148509492920306,2.311280457003847,2.292422409444962,2.2331283279683474,2.108502074544167,2.027964485814166,2.0031936396465913,1.9838571816988155,1.9197293673366984,1.8852273584194252,1.8182241986267422,1.6950851072558346,1.6697150048175808,1.6298505322818797,1.584668362615372""0.8302916635238458,2.48356809953229,4.371627865476088,0.5270429499282201,0.8670716486827982,2.46130927230934,1.2974443689534048,1.2680920733818983,1.9767613686725298,0.7294195906452123,1.634603750702123,2.548486855492903,0.8666193855015194,2.852822720660149,1.512643597299113,1.2978361125441662,1.848855678962378,0.5182549720397325,7.922421352269127,2.095788205743455,3.268513445213229,1.7148508404431992,3.437046087728209,1.9140462478108693,0.7750185888440557,2.1818153830591087,5.388756176123287,1.3568028585736658,1.2039304564805564,0.5578123606199514,1.3451691452178733,1.698238680630021,0.614759533526916,0.5752607964626186,1.6949755034982124,1.5071074698597262,0.5070085137025786,0.9152856787678507,0.6063775977813749,0.5365853813301409,0.6183635014416828,1.0115544293938206,0.9034761727630969,1.1912036781452389,2.1852839479230526,2.676123715383069,0.529352395639152,0.6531574968751926,0.5114519427907364,1.5638398818839743"JVASP-25798"DFT-SCF,JVASP-25798.zip,https://ndownloader.figshare.com/files/23291645;""JVASP-25798"TlInSiS4"TlInSiS4"Tl,In,Si,S"Tl,In,Si,S"4OptB88vdW"OptB88vdW"-0.64567-2.4561662mmmPnmaorthorhombic7.5411.9416.7890.090.090.016.787.5411.9490.090.090.056564.181"n;a""Tl,1.303,0.117,9.664,0.0,11.085;Tl,1.299,0.124,9.665,0.0,11.088;Tl,1.299,0.124,9.665,0.0,11.088;Tl,1.303,0.117,9.664,0.0,11.085;Tl,1.299,0.124,9.665,0.0,11.088;Tl,1.303,0.117,9.664,0.0,11.085;Tl,1.303,0.117,9.664,0.0,11.085;Tl,1.299,0.124,9.665,0.0,11.088;In,0.782,0.703,9.943,0.0,11.427;In,0.782,0.703,9.943,0.0,11.428;In,0.782,0.703,9.943,0.0,11.428;In,0.782,0.703,9.943,0.0,11.428;In,0.782,0.703,9.943,0.0,11.427;In,0.782,0.703,9.943,0.0,11.427;In,0.782,0.703,9.943,0.0,11.428;In,0.782,0.703,9.943,0.0,11.427;Si,0.687,0.830,0.000,0.0,1.517;Si,0.687,0.823,0.000,0.0,1.510;Si,0.687,0.823,0.000,0.0,1.510;Si,0.687,0.830,0.000,0.0,1.517;Si,0.687,0.830,0.000,0.0,1.517;Si,0.687,0.823,0.000,0.0,1.510;Si,0.687,0.830,0.000,0.0,1.517;Si,0.687,0.823,0.000,0.0,1.510;S,1.365,2.377,0.000,0.0,3.741;S,1.366,2.408,0.000,0.0,3.774;S,1.365,2.377,0.000,0.0,3.741;S,1.361,2.405,0.000,0.0,3.766;S,1.368,2.415,0.000,0.0,3.783;S,1.362,2.403,0.000,0.0,3.765;S,1.363,2.402,0.000,0.0,3.765;S,1.361,2.405,0.000,0.0,3.766;S,1.365,2.377,0.000,0.0,3.741;S,1.362,2.403,0.000,0.0,3.765;S,1.366,2.378,0.000,0.0,3.744;S,1.362,2.403,0.000,0.0,3.765;S,1.366,2.378,0.000,0.0,3.744;S,1.362,2.403,0.000,0.0,3.765;S,1.363,2.402,0.000,0.0,3.765;S,1.366,2.378,0.000,0.0,3.744;S,1.363,2.402,0.000,0.0,3.765;S,1.361,2.405,0.000,0.0,3.766;S,1.361,2.405,0.000,0.0,3.766;S,1.365,2.377,0.000,0.0,3.741;S,1.366,2.378,0.000,0.0,3.744;S,1.361,2.405,0.000,0.0,3.766;S,1.361,2.405,0.000,0.0,3.766;S,1.368,2.415,0.000,0.0,3.783;S,1.368,2.415,0.000,0.0,3.783;S,1.368,2.415,0.000,0.0,3.783;S,1.361,2.405,0.000,0.0,3.766;S,1.366,2.408,0.000,0.0,3.774;S,1.366,2.408,0.000,0.0,3.774;S,1.361,2.405,0.000,0.0,3.766;S,1.363,2.402,0.000,0.0,3.765;S,1.366,2.408,0.000,0.0,3.774"1511.0640.353"112\n15.08186 0.0 0.0 0.0 11.94173 0.0 0.0 0.0 16.77995\nTl -5.6557 -1.6371 1.0315\nTl 1.8852 -1.6371 1.0315\nTl -5.6557 -5.5622 2.8327\nTl 1.8852 -5.5622 2.8327\nTl -5.6557 -0.4087 11.2226\nTl 1.8852 -0.4087 11.2226\nTl -5.6557 -4.3338 9.4215\nTl 1.8852 -4.3338 9.4215\nTl -1.8852 5.5622 13.9473\nTl 5.6557 5.5622 13.9473\nTl -1.8852 1.6371 15.7484\nTl 5.6557 1.6371 15.7484\nTl -1.8852 4.3338 7.3584\nTl 5.6557 4.3338 7.3584\nTl -1.8852 0.4087 5.5573\nTl 5.6557 0.4087 5.5573\nIn -0.0551 -2.6514 14.2306\nIn 7.4859 -2.6514 14.2306\nIn -7.4859 3.3195 10.9393\nIn 0.0551 3.3195 10.9393\nIn -3.8255 2.6514 2.5493\nIn 3.7154 2.6514 2.5493\nIn -0.0551 -3.3195 5.8406\nIn 7.4859 -3.3195 5.8406\nIn -3.7154 -3.3195 5.8406\nIn 3.8255 -3.3195 5.8406\nIn -3.8255 3.3195 10.9393\nIn 3.7154 3.3195 10.9393\nIn -3.7154 -2.6514 14.2306\nIn 3.8255 -2.6514 14.2306\nIn -7.4859 2.6514 2.5493\nIn 0.0551 2.6514 2.5493\nSi -1.8852 -3.8108 0.2829\nSi 5.6557 -3.8108 0.2829\nSi -1.8852 -3.4812 11.2191\nSi 5.6557 -3.4812 11.2191\nSi -5.6557 3.4812 5.5609\nSi 1.8852 3.4812 5.5609\nSi -1.8852 -2.1601 8.6728\nSi 5.6557 -2.1601 8.6728\nSi -5.6557 2.1601 8.1071\nSi 1.8852 2.1601 8.1071\nSi -5.6557 2.4897 13.9509\nSi 1.8852 2.4897 13.9509\nSi -5.6557 3.8108 16.4971\nSi 1.8852 3.8108 16.4971\nSi -1.8852 -2.4897 2.8291\nSi 5.6557 -2.4897 2.8291\nS -1.8852 -4.9287 5.7361\nS 5.6557 -4.9287 5.7361\nS -5.6557 4.6102 14.4763\nS 1.8852 4.6102 14.4763\nS -5.6557 1.0422 2.6539\nS 1.8852 1.0422 2.6539\nS -3.6687 -4.1473 12.1859\nS 3.8722 -4.1473 12.1859\nS -1.8852 -1.6903 0.8072\nS 5.6557 -1.6903 0.8072\nS -0.0874 -4.3731 16.0678\nS 7.4535 -4.3731 16.0678\nS -7.4535 1.5978 9.1021\nS 0.0874 1.5978 9.1021\nS -3.8722 1.8235 12.9841\nS 3.6687 1.8235 12.9841\nS -5.6557 4.9287 11.0438\nS 1.8852 4.9287 11.0438\nS -7.4535 4.3731 0.7121\nS 0.0874 4.3731 0.7121\nS -1.8852 4.7803 10.7862\nS 5.6557 4.7803 10.7862\nS -3.683 -1.5978 7.6779\nS 3.8579 -1.5978 7.6779\nS -5.6557 -1.1906 14.3837\nS 1.8852 -1.1906 14.3837\nS -3.8579 1.5978 9.1021\nS 3.683 1.5978 9.1021\nS -3.683 -4.3731 16.0678\nS 3.8579 -4.3731 16.0678\nS -5.6557 -4.7803 5.9937\nS 1.8852 -4.7803 5.9937\nS -0.0874 -1.5978 7.6779\nS 7.4535 -1.5978 7.6779\nS -7.4391 4.1473 4.5941\nS 0.1018 4.1473 4.5941\nS -0.1018 -1.8235 3.7959\nS 7.4391 -1.8235 3.7959\nS -1.8852 -1.0422 14.1261\nS 5.6557 -1.0422 14.1261\nS -1.8852 1.1906 2.3962\nS 5.6557 1.1906 2.3962\nS -3.8722 4.1473 4.5941\nS 3.6687 4.1473 4.5941\nS -7.4391 1.8235 12.9841\nS 0.1018 1.8235 12.9841\nS -1.8852 -4.2806 9.1972\nS 5.6557 -4.2806 9.1972\nS -5.6557 4.2806 7.5828\nS 1.8852 4.2806 7.5828\nS -5.6557 1.6903 15.9727\nS 1.8852 1.6903 15.9727\nS -0.1018 -4.1473 12.1859\nS 7.4391 -4.1473 12.1859\nS -1.8852 -1.3607 10.6936\nS 5.6557 -1.3607 10.6936\nS -1.8852 -4.6102 2.3036\nS 5.6557 -4.6102 2.3036\nS -3.6687 -1.8235 3.7959\nS 3.8722 -1.8235 3.7959\nS -3.8579 4.3731 0.7121\nS 3.683 4.3731 0.7121\nS -5.6557 1.3607 6.0864\nS 1.8852 1.3607 6.0864\n""Tl6In6Si6S64\n1.0\n15.08186 0.0 0.0\n0.0 11.94173 0.0\n0.0 0.0 16.77995\nTl In Si S\n16 16 16 64\nCartesian\n1.8852325 4.333811942487954 1.0315405882481745\n13.196627500000002 6.379518463704395 5.557314559705457\n5.6556975000000005 6.379518463704395 5.557314559705457\n13.196627500000002 10.304676942487955 7.3584344117518246\n5.6556975000000005 10.304676942487955 7.3584344117518246\n5.6556975000000005 7.6079180575120455 15.748409411751824\n13.196627500000002 11.533076536295605 13.947289559705457\n5.6556975000000005 11.533076536295605 13.947289559705457\n13.196627500000002 7.6079180575120455 15.748409411751824\n1.8852325 1.6370530575120452 9.421515588248175\n9.4261625 5.562211536295605 11.222635440294543\n1.8852325 5.562211536295605 11.222635440294543\n9.4261625 0.4086534637043952 2.8326604402945432\n1.8852325 0.4086534637043952 2.8326604402945432\n9.4261625 4.333811942487954 1.0315405882481745\n9.4261625 1.6370530575120452 9.421515588248175\n11.366474251508727 2.6513870235680326 5.84063899166055\n7.596009251508726 8.622252023568032 2.549336008339449\n0.05507925150872599 8.622252023568032 2.549336008339449\n11.366474251508727 3.3194779764319673 14.230613991660551\n3.825544251508726 3.3194779764319673 14.230613991660551\n11.256315748491273 9.290342976431967 10.939311008339448\n3.7153857484912733 9.290342976431967 10.939311008339448\n3.825544251508726 2.6513870235680326 5.84063899166055\n7.596009251508726 9.290342976431967 10.939311008339448\n7.485850748491274 2.6513870235680326 5.84063899166055\n11.256315748491273 8.622252023568032 2.549336008339449\n3.7153857484912733 8.622252023568032 2.549336008339449\n0.05507925150872599 9.290342976431967 10.939311008339448\n15.026780748491275 3.3194779764319673 14.230613991660551\n7.485850748491274 3.3194779764319673 14.230613991660551\n15.026780748491275 2.6513870235680326 5.84063899166055\n9.4261625 8.13091798428751 8.107120206625545\n13.196627500000002 3.4811855243992116 2.829086471120794\n5.6556975000000005 3.4811855243992116 2.829086471120794\n9.4261625 9.78167701571249 16.497095206625545\n1.8852325 9.78167701571249 16.497095206625545\n9.4261625 8.460544475600788 13.950863528879205\n1.8852325 8.460544475600788 13.950863528879205\n1.8852325 8.13091798428751 8.107120206625545\n13.196627500000002 3.8108120157124885 8.672829793374454\n5.6556975000000005 3.8108120157124885 8.672829793374454\n9.4261625 9.452050524399212 5.560888528879206\n1.8852325 9.452050524399212 5.560888528879206\n13.196627500000002 2.4896794756007887 11.219061471120794\n5.6556975000000005 2.4896794756007887 11.219061471120794\n13.196627500000002 2.1600529842875114 0.28285479337445496\n5.6556975000000005 2.1600529842875114 0.28285479337445496\n0.1017817990243673 7.79439425757613 12.984055364800952\n11.209613200975634 10.11820074242387 4.594080364800951\n3.6686832009756336 10.11820074242387 4.594080364800951\n13.196627500000002 7.161425191006089 2.3962375524299757\n5.6556975000000005 7.161425191006089 2.3962375524299757\n13.196627500000002 4.928688465074075 14.126098235446142\n7.439148200975634 4.14733574242387 3.7958946351990486\n14.980078200975633 4.14733574242387 3.7958946351990486\n7.642711799024368 7.79439425757613 12.984055364800952\n7.642711799024368 10.11820074242387 4.594080364800951\n0.1017817990243673 10.11820074242387 4.594080364800951\n14.994440132691349 4.373065702684849 7.677865543259286\n5.6556975000000005 4.928688465074075 14.126098235446142\n5.6556975000000005 1.6903075372885352 9.197187748154725\n1.8852325 7.661172537288534 15.972737251845274\n1.8852325 10.251422462711465 7.582762251845273\n9.4261625 10.251422462711465 7.582762251845273\n7.453510132691347 4.373065702684849 7.677865543259286\n9.4261625 7.661172537288534 15.972737251845274\n7.439148200975634 1.82352925757613 12.185869635199047\n14.980078200975633 1.82352925757613 12.185869635199047\n5.6556975000000005 4.61018770152653 10.69358748962208\n13.196627500000002 4.61018770152653 10.69358748962208\n5.6556975000000005 1.3606772984734714 2.303612489622081\n13.196627500000002 1.3606772984734714 2.303612489622081\n3.8722467990243667 4.14733574242387 3.7958946351990486\n11.413176799024367 4.14733574242387 3.7958946351990486\n3.6830451326913476 10.34393070268485 0.7121094567407136\n11.223975132691347 10.34393070268485 0.7121094567407136\n13.196627500000002 1.6903075372885352 9.197187748154725\n9.4261625 1.1905601910060886 5.993737447570024\n11.413176799024367 1.82352925757613 12.185869635199047\n11.398814867308653 1.5977992973151511 16.067840543259287\n5.6556975000000005 1.0421765349259244 5.7361232354461436\n13.196627500000002 1.0421765349259244 5.7361232354461436\n1.8852325 10.581052701526529 14.476337510377919\n9.4261625 10.581052701526529 14.476337510377919\n1.8852325 7.013041534925924 2.653851764553856\n9.4261625 7.013041534925924 2.653851764553856\n3.8722467990243667 1.82352925757613 12.185869635199047\n1.8852325 7.3315422984734715 6.086362510377919\n5.6556975000000005 4.280557462711465 0.807212748154726\n13.196627500000002 4.280557462711465 0.807212748154726\n7.453510132691347 1.5977992973151511 16.067840543259287\n14.994440132691349 1.5977992973151511 16.067840543259287\n0.08741986730865263 7.56866429731515 9.102084456740712\n7.628349867308653 7.56866429731515 9.102084456740712\n3.6686832009756336 7.79439425757613 12.984055364800952\n11.209613200975634 7.79439425757613 12.984055364800952\n1.8852325 10.899553465074074 11.043826764553858\n9.4261625 10.899553465074074 11.043826764553858\n0.08741986730865263 10.34393070268485 0.7121094567407136\n7.628349867308653 10.34393070268485 0.7121094567407136\n5.6556975000000005 10.751169808993911 10.786212552429975\n13.196627500000002 10.751169808993911 10.786212552429975\n3.8578848673086528 4.373065702684849 7.677865543259286\n11.398814867308653 4.373065702684849 7.677865543259286\n1.8852325 4.780304808993913 14.383712447570025\n9.4261625 4.780304808993913 14.383712447570025\n3.6830451326913476 7.56866429731515 9.102084456740712\n11.223975132691347 7.56866429731515 9.102084456740712\n3.8578848673086528 1.5977992973151511 16.067840543259287\n1.8852325 1.1905601910060886 5.993737447570024\n9.4261625 7.3315422984734715 6.086362510377919\n""Tl8In8Si8S32\n1.0\n7.5409321346038745 -0.0 0.0\n-0.0 11.941729617495414 0.0\n0.0 0.0 16.779948088058596\nTl In Si S\n8 8 8 32\nCartesian\n1.8852325 4.333811942487954 1.0315405882481774\n1.8852325 0.4086534637043952 2.832660440294546\n1.8852325 5.562211536295606 11.222635440294546\n1.8852325 1.6370530575120452 9.421515588248186\n5.6556975000000005 11.533076536295603 13.947289559705453\n5.6556975000000005 7.6079180575120455 15.748409411751814\n5.6556975000000005 10.304676942487955 7.358434411751829\n5.6556975000000005 6.379518463704396 5.5573145597054605\n0.05507925150872002 8.62225202356804 2.5493360083394494\n3.8255442515087252 3.3194779764319673 14.230613991660555\n3.71538574849128 9.29034297643196 10.939311008339445\n3.8255442515087252 2.651387023568035 5.8406389916605495\n0.05507925150872002 9.29034297643196 10.939311008339445\n3.71538574849128 8.62225202356804 2.5493360083394494\n7.485850748491275 3.3194779764319673 14.230613991660555\n7.485850748491275 2.651387023568035 5.8406389916605495\n1.8852325 8.460544475600788 13.950863528879204\n5.6556975000000005 3.4811855243992116 2.82908647112079\n1.8852325 9.781677015712486 16.49709520662554\n1.8852325 8.130917984287514 8.107120206625542\n5.6556975000000005 3.8108120157124894 8.67282979337446\n1.8852325 9.452050524399212 5.560888528879208\n5.6556975000000005 2.4896794756007887 11.219061471120796\n5.6556975000000005 2.1600529842875114 0.28285479337445774\n0.10178179902436667 10.118200742423872 4.594080364800953\n7.439148200975634 4.147335742423874 3.795894635199046\n5.6556975000000005 4.928688465074073 14.126098235446156\n5.6556975000000005 7.161425191006089 2.3962375524299806\n3.668683200975636 10.118200742423872 4.594080364800953\n0.10178179902436667 7.794394257576127 12.984055364800946\n1.8852325 10.251422462711465 7.58276225184527\n7.453510132691348 4.37306570268485 7.677865543259278\n1.8852325 7.661172537288534 15.972737251845265\n7.439148200975634 1.82352925757613 12.185869635199053\n5.6556975000000005 4.610187701526526 10.693587489622077\n5.6556975000000005 1.3606772984734727 2.3036124896220715\n3.8722467990243667 4.147335742423874 3.795894635199046\n5.6556975000000005 1.6903075372885357 9.197187748154734\n1.8852325 1.1905601910060848 5.993737447570016\n3.8722467990243667 1.82352925757613 12.185869635199053\n3.68304513269135 7.568664297315156 9.10208445674071\n1.8852325 4.7803048089939155 14.38371244757002\n3.857884867308652 4.37306570268485 7.677865543259278\n5.6556975000000005 10.751169808993911 10.78621255242998\n0.08741986730864972 10.343930702684844 0.7121094567407169\n1.8852325 10.89955346507408 11.043826764553843\n3.668683200975635 7.794394257576127 12.984055364800946\n0.08741986730864972 7.568664297315156 9.10208445674071\n7.453510132691348 1.5977992973151511 16.067840543259287\n5.6556975000000005 4.280557462711465 0.8072127481547288\n3.68304513269135 10.343930702684844 0.7121094567407169\n1.8852325 7.013041534925919 2.653851764553854\n1.8852325 10.581052701526529 14.476337510377922\n5.6556975000000005 1.0421765349259244 5.736123235446146\n3.857884867308652 1.5977992973151511 16.067840543259287\n1.8852325 7.3315422984734715 6.086362510377923\n""CIF file written using JARVIS-Tools package.\ndata_TlInSiS4\n_symmetry_space_group_name_H-M 'Pnma'\n_cell_length_a 7.54093\n_cell_length_b 11.9417\n_cell_length_c 16.7799\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\n\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural TlInSiS4\n_chemical_formula_sum Tl8In8Si8S32\n_cell_volume 1511.0640697227598\n_cell_formula_units_Z 8\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 In In1 1 0.00730 0.72203 0.15193 1\n In In2 1 0.50730 0.27797 0.84807 1\n In In3 1 0.49270 0.77797 0.65193 1\n In In4 1 0.50730 0.22203 0.34807 1\n In In5 1 0.99270 0.22203 0.34807 1\n In In6 1 0.49270 0.72203 0.15193 1\n In In7 1 0.00730 0.77797 0.65193 1\n In In8 1 0.99270 0.27797 0.84807 1\n S S1 1 0.98650 0.34730 0.22622 1\n S S2 1 0.25000 0.09970 0.35720 1\n S S3 1 0.51159 0.13380 0.95756 1\n S S4 1 0.48841 0.63380 0.54244 1\n S S5 1 0.25000 0.40030 0.85720 1\n S S6 1 0.51159 0.36620 0.45756 1\n S S7 1 0.75000 0.90030 0.64280 1\n S S8 1 0.01350 0.84730 0.27378 1\n S S9 1 0.98841 0.36620 0.45756 1\n S S10 1 0.75000 0.41273 0.84184 1\n S S11 1 0.51350 0.15270 0.72622 1\n S S12 1 0.48650 0.84730 0.27378 1\n S S13 1 0.01350 0.65270 0.77378 1\n S S14 1 0.01159 0.86620 0.04244 1\n S S15 1 0.75000 0.14155 0.54811 1\n S S16 1 0.25000 0.85845 0.45189 1\n S S17 1 0.25000 0.64155 0.95189 1\n S S18 1 0.98650 0.15270 0.72622 1\n S S19 1 0.75000 0.38606 0.63728 1\n S S20 1 0.75000 0.11394 0.13728 1\n S S21 1 0.51350 0.34730 0.22622 1\n S S22 1 0.75000 0.59970 0.14280 1\n S S23 1 0.25000 0.91273 0.65816 1\n S S24 1 0.25000 0.61394 0.36272 1\n S S25 1 0.01159 0.63380 0.54244 1\n S S26 1 0.98841 0.13380 0.95756 1\n S S27 1 0.75000 0.35845 0.04811 1\n S S28 1 0.48841 0.86620 0.04244 1\n S S29 1 0.25000 0.58727 0.15816 1\n S S30 1 0.25000 0.88606 0.86272 1\n S S31 1 0.75000 0.08727 0.34184 1\n S S32 1 0.48650 0.65270 0.77378 1\n Si Si1 1 0.75000 0.18088 0.01686 1\n Si Si2 1 0.75000 0.20849 0.66860 1\n Si Si3 1 0.25000 0.79151 0.33140 1\n Si Si4 1 0.75000 0.31912 0.51686 1\n Si Si5 1 0.25000 0.70849 0.83140 1\n Si Si6 1 0.25000 0.81912 0.98314 1\n Si Si7 1 0.75000 0.29151 0.16860 1\n Si Si8 1 0.25000 0.68088 0.48314 1\n Tl Tl1 1 0.75000 0.53422 0.33119 1\n Tl Tl2 1 0.75000 0.86291 0.43853 1\n Tl Tl3 1 0.75000 0.63709 0.93853 1\n Tl Tl4 1 0.75000 0.96578 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