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{
"id": "mp-1110944",
"created_at": "2022-09-04T14:43:19.136506Z",
"structure_string": "K2 Pr1 Cu1 I6\n1.0\n0.000000 5.990722 5.990722\n5.990722 0.000000 5.990722\n5.990722 5.990722 0.000000\nK Pr Cu I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.760458 0.239542 0.239542 I\n0.239542 0.239542 0.760458 I\n0.239542 0.760458 0.760458 I\n0.239542 0.760458 0.239542 I\n0.760458 0.239542 0.760458 I\n0.760458 0.760458 0.239542 I\n",
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{
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"elements": [
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"formula_full": "Li1 Mg14 Mo1",
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},
{
"id": "mp-1173027",
"created_at": "2022-09-04T14:39:40.045053Z",
"structure_string": "Al4 C1 O1\n1.0\n3.019380 0.000000 -1.141218\n-1.775647 4.231757 4.431827\n0.268078 -0.973856 5.274142\nAl C O\n4 1 1\ndirect\n0.372458 0.871698 0.001519 Al\n0.643274 0.870433 0.545683 Al\n0.297385 0.327080 0.940610 Al\n0.683686 0.456053 0.455265 Al\n0.656465 0.651544 0.009843 C\n0.346732 0.073192 0.547080 O\n",
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"volume": 79.74195162133007,
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"formula_full": "Al4 C1 O1",
"formula_reduced": "Al4CO",
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"updated_at": "2021-11-28T01:34:39.051000Z",
"spacegroup": 8
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{
"id": "mp-1078818",
"created_at": "2022-09-04T14:48:04.803370Z",
"structure_string": "Mg4 Ni2 H4\n1.0\n4.429550 0.000000 0.000000\n0.000000 4.429550 0.000000\n0.000000 0.000000 6.367302\nMg Ni H\n4 2 4\ndirect\n0.500000 0.000000 0.250000 Mg\n0.000000 0.500000 0.250000 Mg\n0.500000 0.000000 0.750000 Mg\n0.000000 0.500000 0.750000 Mg\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.745988 0.254012 0.500000 H\n0.254012 0.745988 0.500000 H\n0.754012 0.754012 0.000000 H\n0.245988 0.245988 0.000000 H\n",
"nsites": 10,
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"chemical_system": "H-Mg-Ni",
"density": 2.9060373404312525,
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"volume": 124.93227987610464,
"volume_molar": 7.523597748816175,
"formula_full": "Mg4 Ni2 H4",
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"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:38:25.658000Z",
"spacegroup": 136
},
{
"id": "mp-1099934",
"created_at": "2022-09-04T14:41:35.614013Z",
"structure_string": "Ca1 Co1 O3\n1.0\n3.763490 0.000000 0.000000\n0.000000 3.763490 0.000000\n0.000000 0.000000 3.763490\nCa Co O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"density_atomic": 0.09379889131312123,
"volume": 53.30553410603655,
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"formula_full": "Ca1 Co1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:29.102000Z",
"spacegroup": 221
},
{
"id": "mp-1245796",
"created_at": "2022-09-04T14:40:33.136668Z",
"structure_string": "Ca1 Re1 N2\n1.0\n5.682541 0.411089 0.258839\n4.592143 3.372312 0.258839\n4.592143 1.690945 2.929197\nCa Re N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Re\n0.763259 0.763259 0.763259 N\n0.236741 0.236741 0.236741 N\n",
"nsites": 4,
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],
"chemical_system": "Ca-N-Re",
"density": 9.06040107612768,
"density_atomic": 0.08582517332606447,
"volume": 46.6063725243329,
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"formula_full": "Ca1 Re1 N2",
"formula_reduced": "CaReN2",
"formula_anonymous": "ABC2",
"energy": -33.38851314,
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"updated_at": "2021-11-28T01:34:54.850000Z",
"spacegroup": 166
},
{
"id": "mp-1025001",
"created_at": "2022-09-04T14:48:09.656406Z",
"structure_string": "Er1 Ni4 Au1\n1.0\n0.000000 3.472655 3.472655\n3.472655 0.000000 3.472655\n3.472655 3.472655 0.000000\nEr Ni Au\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.625611 0.625611 0.625611 Ni\n0.625611 0.625611 0.123168 Ni\n0.625611 0.123168 0.625611 Ni\n0.123168 0.625611 0.625611 Ni\n0.000000 0.000000 0.000000 Au\n",
"nsites": 6,
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"elements": [
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"density": 11.875732420949735,
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"volume": 83.75580433513082,
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"formula_full": "Er1 Ni4 Au1",
"formula_reduced": "ErNi4Au",
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"updated_at": "2021-11-28T01:38:27.600000Z",
"spacegroup": 216
},
{
"id": "mp-1187417",
"created_at": "2022-09-04T14:46:13.351325Z",
"structure_string": "Ti2 Mo1 Pd1\n1.0\n0.000000 3.153609 3.153609\n3.153609 0.000000 3.153609\n3.153609 3.153609 0.000000\nTi Mo Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"density": 7.891304421681062,
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"volume": 62.72685807926449,
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"formula_full": "Ti2 Mo1 Pd1",
"formula_reduced": "Ti2MoPd",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "mp-551451",
"created_at": "2022-09-04T14:42:07.648485Z",
"structure_string": "Fe1 Bi1 O3\n1.0\n5.430644 0.000000 0.000000\n2.288260 4.955744 0.000000\n2.113503 1.410659 4.904916\nFe Bi O\n1 1 3\ndirect\n0.271751 0.273533 0.283309 Fe\n0.008204 0.039124 0.010625 Bi\n0.009684 0.181800 0.598896 O\n0.604299 0.004128 0.187857 O\n0.220061 0.615416 0.033314 O\n",
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{
"id": "mp-33975",
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"structure_string": "Cu2 As2 Se4\n1.0\n-2.896925 2.896925 5.944842\n2.896925 -2.896925 5.944842\n2.896925 2.896925 -5.944842\nCu As Se\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.750000 0.250000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.875000 0.405802 0.030802 Se\n0.155802 0.125000 0.530802 Se\n0.375000 0.844198 0.969198 Se\n0.594198 0.625000 0.469198 Se\n",
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{
"id": "mp-1184538",
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{
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"created_at": "2022-09-04T14:46:03.810460Z",
"structure_string": "Mg8 Si4\n1.0\n5.516721 0.000000 0.000000\n-2.571055 6.420568 0.000000\n-2.740764 -1.900192 6.973186\nMg Si\n8 4\ndirect\n0.684831 0.260579 0.811334 Mg\n0.148422 0.564599 0.718086 Mg\n0.013819 0.047550 0.630643 Mg\n0.381198 0.053198 0.366090 Mg\n0.535226 0.560287 0.511155 Mg\n0.387538 0.358008 0.073720 Mg\n0.914701 0.248110 0.253275 Mg\n0.809963 0.844465 0.935866 Mg\n0.652525 0.825745 0.249791 Si\n0.373024 0.967181 0.969045 Si\n0.971005 0.653482 0.369273 Si\n0.128328 0.617265 0.111833 Si\n",
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"formula_full": "Mg8 Si4",
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}