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{
"id": "jvasp-25722",
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"structure_string": "K4 Sn2 Au4 S8\n1.0\n7.265704 -0.074557 -0.017080\n3.024454 7.640471 -0.002826\n1.199169 2.596330 8.764951\nK Sn Au S\n4 2 4 8\ndirect\n0.777077 0.819395 0.424252 K\n0.222922 0.180605 0.575748 K\n0.027101 0.258747 0.080365 K\n0.972898 0.741252 0.919634 K\n0.627088 0.274162 0.807594 Sn\n0.372911 0.725837 0.192406 Sn\n0.742272 0.330678 0.420582 Au\n0.473248 0.276161 0.173248 Au\n0.526752 0.723839 0.826751 Au\n0.257727 0.669322 0.579417 Au\n0.232415 0.916873 0.366418 S\n0.728571 0.587667 0.220270 S\n0.767585 0.083126 0.633582 S\n0.283374 0.928686 0.934079 S\n0.213172 0.494658 0.254014 S\n0.271429 0.412333 0.779730 S\n0.716625 0.071314 0.065921 S\n0.786828 0.505342 0.745985 S\n",
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{
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{
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"updated_at": "2022-09-04T14:38:41.707133Z",
"structure_string": "In5 Cu1 Te8\n1.0\n7.666641 -0.023791 -0.001626\n-2.555036 7.228398 -0.001626\n-0.009077 -0.012793 8.830190\nIn Cu Te\n5 1 8\ndirect\n0.510413 0.489587 -0.000000 In\n0.990682 0.009318 0.500000 In\n0.501058 0.498942 0.500000 In\n0.511089 0.010792 0.242117 In\n0.989208 0.488912 0.757882 In\n0.998038 0.001962 -0.000000 Cu\n0.898928 0.642115 0.026242 Te\n0.387949 0.106925 0.531280 Te\n0.357885 0.101073 0.973757 Te\n0.893075 0.612052 0.468719 Te\n0.839457 0.098849 0.768388 Te\n0.332321 0.611257 0.247430 Te\n0.901151 0.160542 0.231611 Te\n0.388743 0.667680 0.752570 Te\n",
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{
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"created_at": "2022-09-04T14:38:30.657752Z",
"updated_at": "2022-09-04T14:38:30.657779Z",
"structure_string": "Na6 In4 P6 O24\n1.0\n6.382485 0.011830 -1.891717\n-2.748884 8.534764 -0.257511\n0.001991 -0.018999 8.970201\nNa In P O\n6 4 6 24\ndirect\n0.000000 0.500000 0.500000 Na\n0.750001 0.723471 0.276529 Na\n0.750000 0.014245 0.985754 Na\n0.500000 0.500000 0.500000 Na\n0.250001 0.985754 0.014246 Na\n0.250000 0.276529 0.723471 Na\n0.654911 0.070691 0.382094 In\n0.845090 0.617905 0.929309 In\n0.154911 0.382094 0.070691 In\n0.345090 0.929308 0.617906 In\n0.133603 0.136105 0.340081 P\n0.633603 0.340081 0.136105 P\n0.250000 0.725183 0.274817 P\n0.866398 0.863894 0.659919 P\n0.366398 0.659919 0.863895 P\n0.750000 0.274817 0.725183 P\n0.672267 0.934325 0.592243 O\n0.172266 0.592242 0.934326 O\n0.327734 0.065674 0.407757 O\n0.827735 0.407757 0.065674 O\n0.781935 0.260315 0.560872 O\n0.668119 0.439405 0.286795 O\n0.718066 0.439127 0.739685 O\n0.218066 0.739685 0.439128 O\n0.281935 0.560872 0.260315 O\n0.543862 0.154502 0.746327 O\n0.956139 0.253672 0.845498 O\n0.456139 0.845497 0.253673 O\n0.043862 0.746327 0.154502 O\n0.168118 0.286795 0.439405 O\n0.583068 0.666762 0.993525 O\n0.416933 0.333237 0.006475 O\n0.083068 0.993524 0.666763 O\n0.378392 0.834716 0.839217 O\n0.121609 0.160782 0.165283 O\n0.621609 0.165283 0.160782 O\n0.878392 0.839217 0.834717 O\n0.831882 0.713204 0.560595 O\n0.916933 0.006475 0.333237 O\n0.331882 0.560594 0.713204 O\n",
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{
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"created_at": "2022-09-04T14:38:55.413860Z",
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"structure_string": "Pr4 Al18 Ir6\n1.0\n7.614784 -0.006181 0.000000\n-3.740032 6.633034 0.000000\n-0.000000 -0.000000 9.682644\nPr Al Ir\n4 18 6\ndirect\n0.995519 0.670435 0.250000 Pr\n0.004480 0.329564 0.750000 Pr\n0.670435 0.995519 0.250000 Pr\n0.329564 0.004480 0.750000 Pr\n0.454758 0.661122 0.750000 Al\n0.545242 0.338878 0.250000 Al\n0.661122 0.454758 0.750000 Al\n0.338878 0.545242 0.250000 Al\n0.334668 0.334668 0.951005 Al\n0.665332 0.665332 0.048995 Al\n0.665332 0.665332 0.451005 Al\n0.334668 0.334668 0.548994 Al\n0.335113 0.003030 0.071835 Al\n0.664886 0.996970 0.571835 Al\n0.003030 0.335113 0.428165 Al\n0.335113 0.003030 0.428165 Al\n0.996970 0.664886 0.571835 Al\n0.996970 0.664886 0.928165 Al\n0.003030 0.335113 0.071835 Al\n0.868523 0.868523 0.750000 Al\n0.131477 0.131477 0.250000 Al\n0.664886 0.996970 0.928165 Al\n0.000000 0.000000 0.000000 Ir\n0.670605 0.329395 -0.000000 Ir\n0.329395 0.670605 -0.000000 Ir\n0.329395 0.670605 0.500000 Ir\n0.670605 0.329395 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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{
"id": "jvasp-88041",
"created_at": "2022-09-04T14:36:13.701739Z",
"updated_at": "2022-09-04T14:36:13.701772Z",
"structure_string": "Na4 Sr2 P8 O24\n1.0\n5.000683 0.000000 0.000000\n-0.000000 9.889241 -0.000000\n-0.000000 0.000000 9.889241\nNa Sr P O\n4 2 8 24\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.250000 0.250000 Sr\n0.500000 0.750000 0.750000 Sr\n0.000000 0.963214 0.250000 P\n0.000000 0.463214 0.750000 P\n0.000000 0.750000 0.463214 P\n0.000000 0.750000 0.036786 P\n0.000000 0.036786 0.750000 P\n0.000000 0.250000 0.536786 P\n0.000000 0.536786 0.250000 P\n0.000000 0.250000 0.963214 P\n0.771563 0.312878 0.037449 O\n0.771563 0.037449 0.187122 O\n0.771563 0.462551 0.312878 O\n0.771563 0.812878 0.962551 O\n0.228437 0.687122 0.962551 O\n0.771563 0.962551 0.687122 O\n0.771563 0.687122 0.537448 O\n0.228437 0.812878 0.537448 O\n0.771563 0.187122 0.462551 O\n0.771563 0.537448 0.812878 O\n0.228437 0.312878 0.462551 O\n0.867101 0.640115 0.140115 O\n0.228437 0.462551 0.187122 O\n0.228437 0.187122 0.037449 O\n0.867101 0.140115 0.859885 O\n0.867101 0.359885 0.640115 O\n0.867101 0.859885 0.359885 O\n0.228437 0.962551 0.812878 O\n0.132899 0.859885 0.140115 O\n0.132899 0.359885 0.859885 O\n0.132899 0.140115 0.640115 O\n0.132899 0.640115 0.359885 O\n0.228437 0.037449 0.312878 O\n0.228437 0.537448 0.687122 O\n",
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{
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"created_at": "2022-09-04T14:38:30.643019Z",
"updated_at": "2022-09-04T14:38:30.643046Z",
"structure_string": "Pr10 Al4 Ru6\n1.0\n-4.964268 4.964268 4.964268\n4.964268 -4.964268 4.964268\n4.964268 4.964268 -4.964268\nPr Al Ru\n10 4 6\ndirect\n0.250000 0.684314 0.434314 Pr\n0.286163 0.500001 0.000000 Pr\n0.500001 0.000000 0.286163 Pr\n0.213837 0.213837 0.213837 Pr\n0.815687 0.065687 0.750000 Pr\n0.000000 0.286163 0.500001 Pr\n0.684314 0.434314 0.250000 Pr\n0.434314 0.250000 0.684314 Pr\n0.750000 0.815687 0.065687 Pr\n0.065687 0.750000 0.815687 Pr\n0.591854 0.591854 0.591854 Al\n0.500001 0.000000 0.908146 Al\n0.908146 0.500001 0.000000 Al\n0.000000 0.908146 0.500001 Al\n0.631315 0.750000 0.381314 Ru\n0.250001 0.118685 0.868686 Ru\n0.750000 0.381314 0.631315 Ru\n0.868686 0.250001 0.118685 Ru\n0.118685 0.868686 0.250001 Ru\n0.381314 0.631315 0.750000 Ru\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Ru"
],
"chemical_system": "Al-Pr-Ru",
"density": 7.205429860491474,
"density_atomic": 0.040869972618280466,
"volume": 489.35682406242495,
"volume_molar": 14.734878381852392,
"formula_full": "Pr10 Al4 Ru6",
"formula_reduced": "Pr5Al2Ru3",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 2.9951476350000004,
"spacegroup": 199
},
{
"id": "jvasp-37732",
"created_at": "2022-09-04T14:38:35.878985Z",
"updated_at": "2022-09-04T14:38:35.879005Z",
"structure_string": "Tm12 Al8\n1.0\n8.094059 0.000000 0.000000\n0.000000 8.094059 0.000000\n0.000000 0.000000 7.472787\nTm Al\n12 8\ndirect\n0.500000 0.000000 0.250000 Tm\n0.296844 0.296844 0.500000 Tm\n0.703158 0.703158 0.500000 Tm\n0.796843 0.203156 0.000000 Tm\n0.849892 0.150108 0.500000 Tm\n0.150108 0.849892 0.500000 Tm\n0.203156 0.796843 0.000000 Tm\n0.349892 0.349892 0.000000 Tm\n0.500000 0.000000 0.750000 Tm\n0.000000 0.500000 0.750000 Tm\n0.000000 0.500000 0.250000 Tm\n0.650108 0.650108 0.000000 Tm\n0.380167 0.619833 0.696467 Al\n0.119833 0.119833 0.196466 Al\n0.880167 0.880167 0.196466 Al\n0.380167 0.619833 0.303534 Al\n0.619833 0.380167 0.303534 Al\n0.880167 0.880167 0.803534 Al\n0.119833 0.119833 0.803534 Al\n0.619833 0.380167 0.696467 Al\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Tm",
"Al"
],
"chemical_system": "Al-Tm",
"density": 7.608082281134179,
"density_atomic": 0.04085212579711514,
"volume": 489.57060641902615,
"volume_molar": 14.741315519069675,
"formula_full": "Tm12 Al8",
"formula_reduced": "Tm3Al2",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.5126356700000003,
"spacegroup": 136
}
]
}