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{
"id": "jvasp-40677",
"created_at": "2022-09-04T14:37:53.597840Z",
"updated_at": "2022-09-04T14:37:53.597860Z",
"structure_string": "Li6 Mn5 Co1 O12\n1.0\n4.990931 -0.016429 -0.024323\n2.072783 4.540049 0.038018\n1.055500 0.917625 9.876412\nLi Mn Co O\n6 5 1 12\ndirect\n0.365353 0.044908 0.764269 Li\n0.032785 0.713963 0.764873 Li\n0.271359 0.649152 0.237894 Li\n0.634645 0.955093 0.235731 Li\n0.728639 0.350849 0.762106 Li\n0.967213 0.286038 0.235127 Li\n0.330092 0.329889 -0.000071 Mn\n0.167737 0.664902 0.501899 Mn\n0.500000 0.000000 0.500000 Mn\n0.669907 0.670111 0.000072 Mn\n0.832261 0.335099 0.498101 Mn\n0.000000 0.000000 0.000000 Co\n0.186714 0.942414 0.613963 O\n0.051855 0.322450 0.882991 O\n0.147395 0.391852 0.387134 O\n0.283591 0.012566 0.116957 O\n0.716408 0.987435 0.883043 O\n0.521359 0.275508 0.612483 O\n0.346488 0.687205 0.898918 O\n0.653511 0.312796 0.101082 O\n0.478640 0.724494 0.387518 O\n0.813285 0.057587 0.386038 O\n0.852603 0.608149 0.612867 O\n0.948143 0.677551 0.117010 O\n",
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"formula_full": "Li6 Mn5 Co1 O12",
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{
"id": "jvasp-99397",
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"structure_string": "Ti1 Al1 Fe2\n1.0\n2.922812 -0.000000 0.000000\n0.000000 2.922812 0.000000\n-0.000000 0.000000 5.776879\nTi Al Fe\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.249898 Fe\n0.500000 0.500000 0.750102 Fe\n",
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"volume": 49.35089515445782,
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"formula_full": "Ti1 Al1 Fe2",
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{
"id": "jvasp-40698",
"created_at": "2022-09-04T14:37:54.862976Z",
"updated_at": "2022-09-04T14:37:54.863002Z",
"structure_string": "Li6 Mn5 Co1 O12\n1.0\n5.044339 -0.009975 0.198739\n-2.161245 -4.561866 -0.127897\n-1.482593 0.414646 -10.199827\nLi Mn Co O\n6 5 1 12\ndirect\n0.718158 0.976039 0.214454 Li\n0.056461 0.653042 0.219616 Li\n0.626907 0.698836 0.786365 Li\n0.281842 0.023960 0.785547 Li\n0.373092 0.301163 0.213636 Li\n0.943539 0.346957 0.780385 Li\n0.669337 0.332876 0.000194 Mn\n0.831447 0.668402 0.500012 Mn\n0.500000 -0.000001 0.500000 Mn\n0.330662 0.667123 0.999806 Mn\n0.168553 0.331597 0.499989 Mn\n0.000000 0.000000 0.000000 Co\n0.759379 0.962599 0.396003 O\n0.996654 0.296519 0.116863 O\n0.863968 0.332777 0.592909 O\n0.666381 0.042872 0.884444 O\n0.333619 0.957127 0.115557 O\n0.427453 0.293385 0.395851 O\n0.660449 0.620487 0.116877 O\n0.339551 0.379512 0.883123 O\n0.572547 0.706614 0.604150 O\n0.240621 0.037401 0.603997 O\n0.136032 0.667222 0.407092 O\n0.003345 0.703481 0.883137 O\n",
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"elements": [
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],
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"density_atomic": 0.10270561391752277,
"volume": 233.67758669232123,
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"formula_full": "Li6 Mn5 Co1 O12",
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"formula_anonymous": "AB5C6D12",
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"spacegroup": 2
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{
"id": "jvasp-41056",
"created_at": "2022-09-04T14:37:38.752250Z",
"updated_at": "2022-09-04T14:37:38.752267Z",
"structure_string": "Hf1 Al1 Rh2\n1.0\n-0.000003 3.148334 3.148336\n3.148338 -0.000003 3.148337\n3.148333 3.148329 0.000002\nHf Al Rh\n1 1 2\ndirect\n0.750000 0.750001 0.750000 Hf\n0.250000 0.250000 0.250000 Al\n0.000001 0.999999 0.000001 Rh\n0.500000 0.500002 0.499999 Rh\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Hf1 Al1 Rh2",
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"spacegroup": 225
},
{
"id": "jvasp-21600",
"created_at": "2022-09-04T14:38:33.283582Z",
"updated_at": "2022-09-04T14:38:33.283613Z",
"structure_string": "Hf4 Si4 Pt4\n1.0\n3.913813 -0.000000 0.000000\n0.000000 6.598828 0.000000\n0.000000 0.000000 7.578291\nHf Si Pt\n4 4 4\ndirect\n0.749999 0.474320 0.322497 Hf\n0.250000 0.025681 0.822497 Hf\n0.749999 0.974320 0.177503 Hf\n0.250000 0.525681 0.677503 Hf\n0.250000 0.259784 0.121876 Si\n0.250000 0.759784 0.378124 Si\n0.749999 0.740216 0.878124 Si\n0.749999 0.240216 0.621876 Si\n0.250000 0.646705 0.066389 Pt\n0.250000 0.146705 0.433611 Pt\n0.749999 0.853296 0.566389 Pt\n0.749999 0.353295 0.933611 Pt\n",
"nsites": 12,
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"density": 13.631039437967528,
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"volume": 195.72132976543486,
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{
"id": "jvasp-52494",
"created_at": "2022-09-04T14:37:45.424559Z",
"updated_at": "2022-09-04T14:37:45.424572Z",
"structure_string": "Sm1 Th4 O10\n1.0\n5.610257 -2.805130 -2.805274\n0.000000 -0.000000 5.610548\n-2.805130 -5.610257 -2.805274\nSm Th O\n1 4 10\ndirect\n0.200000 0.800001 0.400000 Sm\n0.002350 0.001380 0.000412 Th\n0.397650 0.598621 0.799589 Th\n0.599589 0.400970 0.202350 Th\n0.800412 0.199032 0.597650 Th\n0.098517 0.151919 0.701814 O\n0.098517 0.648413 0.701814 O\n0.501814 0.253404 0.501483 O\n0.501814 0.749898 0.501483 O\n0.700000 0.550002 0.900000 O\n0.700000 0.050001 0.900000 O\n0.301483 0.448082 0.098186 O\n0.301483 0.951588 0.098186 O\n0.898186 0.850105 0.298517 O\n0.898186 0.346599 0.298517 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 9.316791912844932,
"density_atomic": 0.06795326967852569,
"volume": 220.73993011612563,
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"formula_full": "Sm1 Th4 O10",
"formula_reduced": "SmTh4O10",
"formula_anonymous": "AB4C10",
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"spacegroup": 87
},
{
"id": "jvasp-36300",
"created_at": "2022-09-04T14:37:27.729348Z",
"updated_at": "2022-09-04T14:37:27.729376Z",
"structure_string": "Co1 N1\n1.0\n2.003393 2.003393 0.000000\n2.003393 -0.000000 -2.003393\n0.000000 2.003393 -2.003393\nCo N\n1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.499999 0.499999 0.499999 N\n",
"nsites": 2,
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"elements": [
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"density_atomic": 0.12436596499628551,
"volume": 16.08157022751148,
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"spacegroup": 225
},
{
"id": "jvasp-85330",
"created_at": "2022-09-04T14:36:02.109313Z",
"updated_at": "2022-09-04T14:36:02.109344Z",
"structure_string": "Rb2 C4 I6 N4\n1.0\n4.335466 -0.000000 0.000000\n0.000000 6.700739 0.000000\n0.000000 0.000000 16.116922\nRb C I N\n2 4 6 4\ndirect\n0.144678 0.250000 0.750000 Rb\n0.855323 0.750000 0.250000 Rb\n0.290500 0.750000 0.048110 C\n0.290500 0.750000 0.451890 C\n0.709501 0.250000 0.951890 C\n0.709501 0.250000 0.548110 C\n0.890427 0.250000 0.429457 I\n0.229408 0.250000 0.250000 I\n0.109574 0.750000 0.570543 I\n0.109574 0.750000 0.929457 I\n0.890427 0.250000 0.070543 I\n0.770593 0.750000 0.750000 I\n0.383294 0.750000 0.116244 N\n0.616706 0.250000 0.883756 N\n0.383294 0.750000 0.383756 N\n0.616706 0.250000 0.616244 N\n",
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"formula_full": "Rb2 C4 I6 N4",
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{
"id": "jvasp-69978",
"created_at": "2022-09-04T14:35:52.698323Z",
"updated_at": "2022-09-04T14:35:52.698341Z",
"structure_string": "Be1 Sb1 P4\n1.0\n0.000000 3.958875 3.958875\n3.958875 -0.000000 3.958875\n3.958875 3.958875 -0.000000\nBe Sb P\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Sb\n0.054770 0.648410 0.648410 P\n0.648410 0.648410 0.648410 P\n0.648410 0.054770 0.648410 P\n0.648410 0.648410 0.054770 P\n",
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"formula_full": "Be1 Sb1 P4",
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{
"id": "jvasp-15493",
"created_at": "2022-09-04T14:36:13.381141Z",
"updated_at": "2022-09-04T14:36:13.381159Z",
"structure_string": "Sm1 B1 Rh3\n1.0\n4.231346 0.000000 -0.000000\n-0.000000 4.231346 -0.000000\n0.000000 0.000000 4.231346\nSm B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
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},
{
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"structure_string": "Lu1 Mn4 Al8\n1.0\n-4.375033 4.375033 2.470656\n4.375033 -4.375033 2.470656\n4.375033 4.375033 -2.470656\nLu Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Lu\n-0.000001 -0.000001 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000001 0.500000 0.000000 Mn\n0.500000 0.000001 0.000000 Mn\n-0.000000 0.660420 0.660420 Al\n-0.000000 0.339579 0.339579 Al\n0.660420 -0.000000 0.660420 Al\n0.339579 -0.000000 0.339579 Al\n0.500001 0.717219 0.217218 Al\n0.500000 0.282782 0.782782 Al\n0.717219 0.500001 0.217218 Al\n0.282782 0.500000 0.782782 Al\n",
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{
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"created_at": "2022-09-04T14:36:34.737046Z",
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"structure_string": "Pr1 Nd1 Ir2\n1.0\n4.360966 0.000000 2.517805\n1.453655 4.111558 2.517805\n0.000000 -0.000000 5.035609\nPr Nd Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.499999 Nd\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.749999 Ir\n",
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}
]
}