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{
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{
"id": "mp-567931",
"created_at": "2022-09-04T14:42:49.801847Z",
"structure_string": "In2 Si2 Te6\n1.0\n3.585543 -6.210342 0.000000\n3.585543 6.210342 0.000000\n0.000000 0.000000 7.500619\nIn Si Te\n2 2 6\ndirect\n0.666667 0.333333 0.500000 In\n0.333333 0.666667 0.500000 In\n0.000000 0.000000 0.344764 Si\n0.000000 0.000000 0.655236 Si\n0.000000 0.662804 0.243714 Te\n0.337196 0.337196 0.243714 Te\n0.000000 0.337196 0.756286 Te\n0.337196 0.000000 0.756286 Te\n0.662804 0.000000 0.243714 Te\n0.662804 0.662804 0.756286 Te\n",
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{
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"formula_full": "Na8 Cr2 O6",
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{
"id": "mp-1224948",
"created_at": "2022-09-04T14:42:49.335635Z",
"structure_string": "Ga8 B4 O18\n1.0\n2.892019 7.649892 0.000000\n-2.892019 7.649892 0.000000\n0.000000 7.572825 7.942095\nGa B O\n8 4 18\ndirect\n0.496597 0.999372 0.499464 Ga\n0.999372 0.496597 0.499464 Ga\n0.342714 0.342714 0.635513 Ga\n0.667734 0.667734 0.344433 Ga\n0.996574 0.493387 0.008654 Ga\n0.493387 0.996574 0.008654 Ga\n0.477535 0.477535 0.736804 Ga\n0.484986 0.484986 0.178823 Ga\n0.999261 0.999261 0.206143 B\n0.999916 0.999916 0.780642 B\n0.769408 0.769408 0.731707 B\n0.279656 0.279656 0.224362 B\n0.571190 0.983353 0.659013 O\n0.983353 0.571190 0.659013 O\n0.439687 0.015732 0.342009 O\n0.015732 0.439687 0.342009 O\n0.299404 0.299404 0.850672 O\n0.701052 0.701052 0.148769 O\n0.877593 0.877593 0.344742 O\n0.125102 0.125102 0.658020 O\n0.854933 0.272428 0.133361 O\n0.272428 0.854933 0.133361 O\n0.139997 0.729164 0.843511 O\n0.729164 0.139997 0.843511 O\n0.752172 0.752172 0.871937 O\n0.235554 0.235554 0.138549 O\n0.362478 0.362478 0.421902 O\n0.642922 0.642922 0.600748 O\n0.500985 0.500985 0.538736 O\n0.409713 0.409713 0.106575 O\n",
"nsites": 30,
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"elements": [
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"chemical_system": "B-Ga-O",
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"volume": 351.4159902520543,
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"formula_full": "Ga8 B4 O18",
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"formula_anonymous": "A2B4C9",
"energy": -213.23750371000003,
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"spacegroup": 8
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{
"id": "mp-1017143",
"created_at": "2022-09-04T14:42:49.336275Z",
"structure_string": "Mg12 Bi2 Sb2\n1.0\n5.366242 0.000000 0.000000\n0.000000 6.181520 0.000000\n0.000000 0.000000 11.971977\nMg Bi Sb\n12 2 2\ndirect\n0.000000 0.754711 0.087106 Mg\n0.000000 0.245289 0.087106 Mg\n0.000000 0.000000 0.323985 Mg\n0.500000 0.249982 0.409302 Mg\n0.500000 0.750018 0.409302 Mg\n0.500000 0.000000 0.174884 Mg\n0.000000 0.254711 0.587106 Mg\n0.000000 0.745289 0.587106 Mg\n0.000000 0.500000 0.823985 Mg\n0.500000 0.749982 0.909302 Mg\n0.500000 0.250018 0.909302 Mg\n0.500000 0.500000 0.674884 Mg\n0.500000 0.500000 0.139229 Bi\n0.500000 0.000000 0.639229 Bi\n0.000000 0.500000 0.369086 Sb\n0.000000 0.000000 0.869086 Sb\n",
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"density": 3.9854260133605783,
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"volume": 397.1288211258988,
"volume_molar": 14.947285379206404,
"formula_full": "Mg12 Bi2 Sb2",
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"spacegroup": 38
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{
"id": "mp-1080815",
"created_at": "2022-09-04T14:42:49.338989Z",
"structure_string": "Zr3 Sn3 Rh3\n1.0\n3.706464 -6.419785 0.000000\n3.706464 6.419785 0.000000\n0.000000 0.000000 3.664738\nZr Sn Rh\n3 3 3\ndirect\n0.397925 0.397925 0.500000 Zr\n0.602075 0.000000 0.500000 Zr\n0.000000 0.602075 0.500000 Zr\n0.732787 0.732787 0.000000 Sn\n0.267213 0.000000 0.000000 Sn\n0.000000 0.267213 0.000000 Sn\n0.666667 0.333333 0.000000 Rh\n0.333333 0.666667 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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"volume": 174.4026971646163,
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"formula_full": "Zr3 Sn3 Rh3",
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{
"id": "mp-1018811",
"created_at": "2022-09-04T14:42:49.341131Z",
"structure_string": "Nb2 Ge2 Sb2\n1.0\n3.749156 0.000000 0.000000\n0.000000 3.749156 0.000000\n0.000000 0.000000 8.295126\nNb Ge Sb\n2 2 2\ndirect\n0.000000 0.500000 0.754862 Nb\n0.500000 0.000000 0.245138 Nb\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.385981 Sb\n0.500000 0.000000 0.614019 Sb\n",
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"spacegroup": 129
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{
"id": "mp-557163",
"created_at": "2022-09-04T14:42:49.342687Z",
"structure_string": "Ta2 Pb2 F14\n1.0\n7.433929 0.000000 0.000000\n0.000000 4.995808 0.000000\n0.000000 0.483230 6.874387\nTa Pb F\n2 2 14\ndirect\n0.750000 0.533654 0.782342 Ta\n0.250000 0.466346 0.217658 Ta\n0.250000 0.014453 0.683619 Pb\n0.750000 0.985547 0.316381 Pb\n0.250000 0.645327 0.949362 F\n0.469477 0.673382 0.211307 F\n0.969477 0.326618 0.788693 F\n0.578569 0.800948 0.641198 F\n0.750000 0.404828 0.512089 F\n0.250000 0.595172 0.487911 F\n0.750000 0.354673 0.050638 F\n0.921431 0.800948 0.641198 F\n0.421431 0.199052 0.358802 F\n0.250000 0.171006 0.049213 F\n0.078569 0.199052 0.358802 F\n0.530523 0.326618 0.788693 F\n0.750000 0.828994 0.950787 F\n0.030523 0.673382 0.211307 F\n",
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}
]
}