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{
"id": "jvasp-107263",
"created_at": "2022-09-04T14:37:00.844324Z",
"updated_at": "2022-09-04T14:37:00.844346Z",
"structure_string": "Ba1 Mg2 In2\n1.0\n4.569038 -0.022807 -5.492423\n-0.614700 4.527557 -5.492423\n0.020020 0.022807 7.144398\nBa Mg In\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500001 Mg\n0.250000 0.750001 0.500001 Mg\n0.383829 0.383829 0.000000 In\n0.616172 0.616171 0.000001 In\n",
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{
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"structure_string": "Zn1 B2 Ir2\n1.0\n2.934399 0.000000 -0.670699\n-0.153298 2.930392 -0.670699\n-0.020627 -0.021734 6.664304\nZn B Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250001 0.500000 B\n0.249999 0.750000 0.499999 B\n0.372630 0.372632 0.745263 Ir\n0.627368 0.627369 0.254736 Ir\n",
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{
"id": "jvasp-107374",
"created_at": "2022-09-04T14:37:00.291864Z",
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"structure_string": "Sr1 Fe2 N2\n1.0\n3.374859 -0.000159 0.000303\n-1.687337 2.922162 -0.000064\n-0.000536 -0.000118 6.171253\nSr Fe N\n1 2 2\ndirect\n-0.000001 -0.000000 0.499999 Sr\n0.666695 0.333314 0.112452 Fe\n0.333304 0.666686 0.887545 Fe\n0.666679 0.333332 0.802081 N\n0.333319 0.666667 0.197921 N\n",
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"elements": [
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"volume": 60.85853054082443,
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"formula_full": "Sr1 Fe2 N2",
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"spacegroup": 164
},
{
"id": "jvasp-106810",
"created_at": "2022-09-04T14:37:00.285407Z",
"updated_at": "2022-09-04T14:37:00.285436Z",
"structure_string": "Er1 Si2 Pt2\n1.0\n3.913070 -0.026915 -4.316211\n-0.602232 3.866543 -4.316211\n0.023208 0.026915 5.825913\nEr Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.249999 0.500000 Si\n0.250001 0.750000 0.500000 Si\n0.633475 0.633473 -0.000001 Pt\n0.366525 0.366525 -0.000000 Pt\n",
"nsites": 5,
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"elements": [
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"Pt"
],
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"density": 11.45266437596731,
"density_atomic": 0.056200930391679164,
"volume": 88.96649868878818,
"volume_molar": 10.715375560564757,
"formula_full": "Er1 Si2 Pt2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-5008",
"created_at": "2022-09-04T14:37:05.968300Z",
"updated_at": "2022-09-04T14:37:05.968309Z",
"structure_string": "Ce2 Sb1 O2\n1.0\n3.834542 -0.000000 -1.077890\n-0.302995 3.822552 -1.077890\n-0.114547 -0.123986 6.952045\nCe Sb O\n2 1 2\ndirect\n0.653907 0.653908 0.307816 Ce\n0.346090 0.346091 0.692183 Ce\n0.000000 0.000000 0.000000 Sb\n0.249998 0.749999 0.499999 O\n0.749999 0.249999 0.499999 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.143982581130547,
"density_atomic": 0.04956564598307588,
"volume": 100.87632070219044,
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"formula_full": "Ce2 Sb1 O2",
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"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-2685",
"created_at": "2022-09-04T14:37:00.378639Z",
"updated_at": "2022-09-04T14:37:00.378668Z",
"structure_string": "Rb2 Pt1 S2\n1.0\n3.526533 0.000000 1.044122\n1.256718 5.850218 2.232931\n0.026900 0.017143 6.386654\nRb Pt S\n2 1 2\ndirect\n0.807678 0.692321 0.692321 Rb\n0.192321 0.307679 0.307678 Rb\n0.000000 0.000000 0.000000 Pt\n0.500000 0.788255 0.211745 S\n0.500000 0.211745 0.788254 S\n",
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"volume": 131.48616204766319,
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{
"id": "jvasp-102622",
"created_at": "2022-09-04T14:36:50.301397Z",
"updated_at": "2022-09-04T14:36:50.301418Z",
"structure_string": "Nd4 Ge4 Ru2\n1.0\n5.328305 -0.004342 2.763368\n3.558079 3.966223 2.763368\n-0.007386 -0.003293 10.624468\nNd Ge Ru\n4 4 2\ndirect\n0.003835 0.003835 0.325988 Nd\n-0.003836 -0.003835 0.674012 Nd\n0.815132 0.815132 0.108552 Nd\n0.184867 0.184868 0.891449 Nd\n0.654473 0.654474 0.431558 Ge\n0.345526 0.345527 0.568443 Ge\n0.505848 0.505849 0.127784 Ge\n0.494150 0.494152 0.872217 Ge\n0.723957 0.723958 0.624038 Ru\n0.276042 0.276042 0.375963 Ru\n",
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"density": 7.901682996157799,
"density_atomic": 0.04448580985895173,
"volume": 224.79078231252507,
"volume_molar": 13.537217326365443,
"formula_full": "Nd4 Ge4 Ru2",
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"spacegroup": 12
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{
"id": "jvasp-50724",
"created_at": "2022-09-04T14:37:00.451100Z",
"updated_at": "2022-09-04T14:37:00.451126Z",
"structure_string": "Li1 Fe2 P2\n1.0\n-0.000000 3.755921 -0.000000\n1.877962 -1.877962 4.548849\n3.755921 -0.000000 0.000000\nLi Fe P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.500000 0.250000 Fe\n0.750000 0.500000 0.749999 Fe\n0.626638 0.253276 0.373361 P\n0.373362 0.746724 0.626638 P\n",
"nsites": 5,
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],
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"density": 4.672838568781616,
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"volume": 64.170351549112,
"volume_molar": 7.728857792948729,
"formula_full": "Li1 Fe2 P2",
"formula_reduced": "Li(FeP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.7523664,
"spacegroup": 139
},
{
"id": "jvasp-13983",
"created_at": "2022-09-04T14:37:00.520299Z",
"updated_at": "2022-09-04T14:37:00.520325Z",
"structure_string": "Sc4 Al2 Si4\n1.0\n6.622298 -0.000000 -0.000000\n0.000000 6.622298 0.000000\n0.000000 0.000000 4.006162\nSc Al Si\n4 2 4\ndirect\n0.824193 0.675808 0.500000 Sc\n0.175807 0.324193 0.500000 Sc\n0.675808 0.175807 0.500000 Sc\n0.324193 0.824193 0.500000 Sc\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.626639 0.873362 0.000000 Si\n0.373362 0.126638 0.000000 Si\n0.873362 0.373362 0.000000 Si\n0.126638 0.626639 0.000000 Si\n",
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"density": 3.271453814096863,
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"volume": 175.68955667061053,
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"formula_full": "Sc4 Al2 Si4",
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"spacegroup": 127
},
{
"id": "jvasp-50848",
"created_at": "2022-09-04T14:37:05.771411Z",
"updated_at": "2022-09-04T14:37:05.771430Z",
"structure_string": "Pr8 S8 O4\n1.0\n0.000000 7.143038 0.002706\n7.254654 0.000000 0.000000\n0.000000 -1.291975 -8.522252\nPr S O\n8 8 4\ndirect\n0.750876 0.443357 0.136757 Pr\n0.250876 0.056642 0.136757 Pr\n0.687689 0.866401 0.417572 Pr\n0.187689 0.633598 0.417572 Pr\n0.812310 0.366401 0.582427 Pr\n0.312310 0.133599 0.582427 Pr\n0.749124 0.943357 0.863242 Pr\n0.249124 0.556642 0.863243 Pr\n0.472120 0.224497 0.921128 S\n0.972121 0.275502 0.921128 S\n0.061301 0.854181 0.675988 S\n0.561301 0.645818 0.675988 S\n0.027879 0.724497 0.078871 S\n0.938698 0.145819 0.324011 S\n0.527879 0.775502 0.078871 S\n0.438698 0.354181 0.324011 S\n0.649311 0.088309 0.617492 O\n0.850688 0.588309 0.382507 O\n0.350688 0.911690 0.382507 O\n0.149311 0.411691 0.617493 O\n",
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"density": 5.444051390875205,
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"formula_full": "Pr8 S8 O4",
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"spacegroup": 14
},
{
"id": "jvasp-27528",
"created_at": "2022-09-04T14:37:00.772953Z",
"updated_at": "2022-09-04T14:37:00.772976Z",
"structure_string": "Dy8 S8 O4\n1.0\n0.000000 6.859173 0.013756\n6.898543 0.000000 0.000000\n0.000000 -1.354055 -8.141381\nDy S O\n8 8 4\ndirect\n0.249518 0.054422 0.137391 Dy\n0.250482 0.554422 0.862609 Dy\n0.750482 0.945578 0.862608 Dy\n0.749518 0.445578 0.137391 Dy\n0.320707 0.143163 0.576744 Dy\n0.179293 0.643163 0.423256 Dy\n0.679293 0.856837 0.423255 Dy\n0.820707 0.356837 0.576744 Dy\n0.924289 0.133987 0.319036 S\n0.530119 0.777686 0.076812 S\n0.969881 0.277686 0.923187 S\n0.469881 0.222314 0.923187 S\n0.575711 0.633987 0.680963 S\n0.424289 0.366013 0.319036 S\n0.030119 0.722314 0.076812 S\n0.075711 0.866013 0.680963 S\n0.350234 0.912914 0.383079 O\n0.649766 0.087086 0.616920 O\n0.149767 0.412914 0.616920 O\n0.850234 0.587085 0.383079 O\n",
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"formula_full": "Dy8 S8 O4",
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"spacegroup": 14
},
{
"id": "jvasp-2394",
"created_at": "2022-09-04T14:37:00.843438Z",
"updated_at": "2022-09-04T14:37:00.843464Z",
"structure_string": "Na2 Hg1 O2\n1.0\n3.306724 -0.000000 -0.821929\n-0.204301 3.300406 -0.821929\n0.019485 0.020728 7.141041\nNa Hg O\n2 1 2\ndirect\n0.676792 0.676794 0.353585 Na\n0.323206 0.323208 0.646414 Na\n0.000000 0.000000 0.000000 Hg\n0.850518 0.850521 0.701040 O\n0.149479 0.149480 0.298960 O\n",
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}
]
}