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{
"id": "mp-1184428",
"created_at": "2022-09-04T14:47:03.763145Z",
"structure_string": "Gd2 Cu1 Os1\n1.0\n0.000000 3.462860 3.462860\n3.462860 0.000000 3.462860\n3.462860 3.462860 0.000000\nGd Cu Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Os\n",
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{
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{
"id": "mp-11597",
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"formula_full": "Nd1 B1 Pt3",
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"updated_at": "2021-11-28T01:35:01.043000Z",
"spacegroup": 99
},
{
"id": "mp-1215668",
"created_at": "2022-09-04T14:47:13.704206Z",
"structure_string": "Zn1 Cu2 Sn1 Se2 S2\n1.0\n0.000000 3.975163 5.621511\n3.938752 0.000000 5.621511\n3.938752 3.975163 0.000000\nZn Cu Sn Se S\n1 2 1 2 2\ndirect\n0.009069 0.009069 0.990931 Zn\n0.239338 0.239338 0.260662 Cu\n0.739338 0.739338 0.760662 Cu\n0.505598 0.505598 0.494402 Sn\n0.106466 0.627819 0.372181 Se\n0.627819 0.106466 0.893534 Se\n0.379365 0.893007 0.620635 S\n0.893007 0.379365 0.106993 S\n",
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"density": 5.030281410516711,
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"volume": 176.03403287595071,
"volume_molar": 13.251271556618034,
"formula_full": "Zn1 Cu2 Sn1 Se2 S2",
"formula_reduced": "ZnCu2Sn(SeS)2",
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{
"id": "mp-1222780",
"created_at": "2022-09-04T14:40:52.077539Z",
"structure_string": "La3 Y3\n1.0\n17.758974 -1.843385 0.000000\n17.758974 1.843385 0.000000\n17.567630 0.000000 3.187097\nLa Y\n3 3\ndirect\n0.001529 0.001529 0.001529 La\n0.499726 0.499726 0.499726 La\n0.610653 0.610653 0.610653 La\n0.110135 0.110135 0.110135 Y\n0.887703 0.887703 0.887703 Y\n0.390254 0.390254 0.390254 Y\n",
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"elements": [
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"density": 5.438591690974972,
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"formula_full": "La3 Y3",
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"updated_at": "2021-11-28T01:35:02.202000Z",
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{
"id": "mp-5597",
"created_at": "2022-09-04T14:41:25.784064Z",
"structure_string": "Ca1 Fe2 P2\n1.0\n-1.915008 1.915008 4.969556\n1.915008 -1.915008 4.969556\n1.915008 1.915008 -4.969556\nCa Fe P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.640747 0.640747 0.000000 P\n0.359253 0.359253 0.000000 P\n",
"nsites": 5,
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"volume": 72.89852907845557,
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"formula_full": "Ca1 Fe2 P2",
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"updated_at": "2021-11-28T01:35:23.140000Z",
"spacegroup": 139
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{
"id": "mp-1216607",
"created_at": "2022-09-04T14:45:55.119636Z",
"structure_string": "Tm2 Ge2 Pd2\n1.0\n2.180187 5.182974 0.000000\n-2.180187 5.182974 0.000000\n0.000000 4.608096 5.163263\nTm Ge Pd\n2 2 2\ndirect\n0.543049 0.543049 0.217375 Tm\n0.456951 0.456951 0.782625 Tm\n0.840367 0.840367 0.211418 Ge\n0.159633 0.159633 0.788582 Ge\n0.177511 0.177511 0.371184 Pd\n0.822489 0.822489 0.628816 Pd\n",
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"density": 9.904306975476752,
"density_atomic": 0.05141907167695371,
"volume": 116.68822101059499,
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"formula_full": "Tm2 Ge2 Pd2",
"formula_reduced": "TmGePd",
"formula_anonymous": "ABC",
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{
"id": "mp-973960",
"created_at": "2022-09-04T14:42:14.962502Z",
"structure_string": "K1 Sc1 O3\n1.0\n4.210657 0.000000 0.000000\n0.000000 4.210657 0.000000\n0.000000 0.000000 4.210657\nK Sc O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 74.65340065311048,
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"formula_full": "K1 Sc1 O3",
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{
"id": "mp-1112328",
"created_at": "2022-09-04T14:41:36.292072Z",
"structure_string": "Cs1 K2 Al1 Br6\n1.0\n0.000000 5.879192 5.879192\n5.879192 0.000000 5.879192\n5.879192 5.879192 0.000000\nCs K Al Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.785541 0.214459 0.214459 Br\n0.214459 0.214459 0.785541 Br\n0.214459 0.785541 0.785541 Br\n0.214459 0.785541 0.214459 Br\n0.785541 0.214459 0.785541 Br\n0.785541 0.785541 0.214459 Br\n",
"nsites": 10,
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"volume": 406.4273503407868,
"volume_molar": 24.475627124660523,
"formula_full": "Cs1 K2 Al1 Br6",
"formula_reduced": "CsK2AlBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.98677398,
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{
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{
"id": "mp-865010",
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"structure_string": "Hf1 Ga1 Ru2\n1.0\n0.000000 3.141911 3.141911\n3.141911 0.000000 3.141911\n3.141911 3.141911 0.000000\nHf Ga Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "Hf1 Ga1 Ru2",
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"energy": -33.98545548,
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{
"id": "mp-1220158",
"created_at": "2022-09-04T14:46:06.210744Z",
"structure_string": "Nd1 Mn1 Fe1 Ge2\n1.0\n-1.988476 1.988476 5.459831\n1.988476 -1.988476 5.459831\n1.988476 1.988476 -5.459831\nNd Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Fe\n0.622875 0.622875 0.000000 Ge\n0.377125 0.377125 0.000000 Ge\n",
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"volume": 86.3534908393813,
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"formula_full": "Nd1 Mn1 Fe1 Ge2",
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"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:37:25.538000Z",
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]
}