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{
"id": "mp-752892",
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{
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{
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"structure_string": "Ti2 Al1 Ni1\n1.0\n0.000000 3.111776 3.111776\n3.111776 0.000000 3.111776\n3.111776 3.111776 0.000000\nTi Al Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ni\n",
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{
"id": "mp-14928",
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"structure_string": "Sc4 Mn2 Se8\n1.0\n0.000000 5.575356 5.575356\n5.575356 0.000000 5.575356\n5.575356 5.575356 0.000000\nSc Mn Se\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Sc\n0.625000 0.125000 0.125000 Sc\n0.125000 0.625000 0.125000 Sc\n0.125000 0.125000 0.625000 Sc\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Mn\n0.369113 0.892661 0.369113 Se\n0.880887 0.880887 0.357339 Se\n0.357339 0.880887 0.880887 Se\n0.880887 0.880887 0.880887 Se\n0.892661 0.369113 0.369113 Se\n0.369113 0.369113 0.369113 Se\n0.369113 0.369113 0.892661 Se\n0.880887 0.357339 0.880887 Se\n",
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"formula_full": "Sc4 Mn2 Se8",
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{
"id": "mp-673705",
"created_at": "2022-09-04T14:45:09.567942Z",
"structure_string": "Sn4 P4 Se12\n1.0\n7.729164 0.000000 0.000000\n0.000000 7.764427 0.000000\n0.000000 4.595587 10.069724\nSn P Se\n4 4 12\ndirect\n0.879253 0.770687 0.249917 Sn\n0.379253 0.229313 0.250083 Sn\n0.620747 0.770687 0.749917 Sn\n0.120747 0.229313 0.750083 Sn\n0.631531 0.976713 0.052227 P\n0.131531 0.023287 0.447773 P\n0.868469 0.976713 0.552227 P\n0.368469 0.023287 0.947773 P\n0.329338 0.547502 0.665227 Se\n0.187353 0.091496 0.078518 Se\n0.214892 0.734065 0.451656 Se\n0.714892 0.265935 0.048344 Se\n0.687353 0.908504 0.421482 Se\n0.829338 0.452498 0.834773 Se\n0.170662 0.547502 0.165227 Se\n0.312647 0.091496 0.578518 Se\n0.285108 0.734065 0.951656 Se\n0.785108 0.265935 0.548344 Se\n0.812647 0.908504 0.921482 Se\n0.670662 0.452498 0.334773 Se\n",
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{
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"created_at": "2022-09-04T14:45:09.570930Z",
"structure_string": "As4 C3\n1.0\n4.608255 0.000000 0.000000\n0.000000 4.608255 0.000000\n0.000000 0.000000 4.608255\nAs C\n4 3\ndirect\n0.728171 0.271829 0.271829 As\n0.271829 0.271829 0.728171 As\n0.271829 0.728171 0.271829 As\n0.728171 0.728171 0.728171 As\n0.000000 0.000000 0.500000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.500000 0.000000 C\n",
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{
"id": "mp-1227329",
"created_at": "2022-09-04T14:45:09.537993Z",
"structure_string": "Ca1 Cd1 C2 O6\n1.0\n5.810664 -2.520311 0.000000\n5.810664 2.520311 0.000000\n4.717507 0.000000 4.226218\nCa Cd C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cd\n0.248857 0.248857 0.248857 C\n0.751143 0.751143 0.751143 C\n0.990686 0.250504 0.507165 O\n0.507165 0.990686 0.250504 O\n0.250504 0.507165 0.990686 O\n0.009314 0.749496 0.492835 O\n0.492835 0.009314 0.749496 O\n0.749496 0.492835 0.009314 O\n",
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{
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{
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"structure_string": "Ca4 Ti1 Mn3 O12\n1.0\n3.832835 0.000000 0.000000\n0.000000 7.639092 0.000000\n0.000000 0.000000 7.639092\nCa Ti Mn O\n4 1 3 12\ndirect\n0.500000 0.252217 0.252217 Ca\n0.500000 0.252217 0.747783 Ca\n0.500000 0.747783 0.252217 Ca\n0.500000 0.747783 0.747783 Ca\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.253823 O\n0.000000 0.000000 0.746177 O\n0.000000 0.500000 0.249930 O\n0.000000 0.500000 0.750070 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.253823 0.000000 O\n0.000000 0.249930 0.500000 O\n0.000000 0.746177 0.000000 O\n0.000000 0.750070 0.500000 O\n",
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{
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{
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"total_magnetization": 0.0042197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.338000Z",
"spacegroup": 58
},
{
"id": "mp-484",
"created_at": "2022-09-04T14:45:09.621543Z",
"structure_string": "Te6 As4\n1.0\n2.034612 7.500733 0.000000\n-2.034612 7.500733 0.000000\n0.000000 0.986730 10.093023\nTe As\n6 4\ndirect\n0.957662 0.957662 0.287854 Te\n0.042338 0.042338 0.712146 Te\n0.217917 0.217917 0.335594 Te\n0.782083 0.782083 0.664406 Te\n0.630203 0.630203 0.030672 Te\n0.369797 0.369797 0.969328 Te\n0.374631 0.374631 0.439505 As\n0.625369 0.625369 0.560495 As\n0.794741 0.794741 0.140899 As\n0.205259 0.205259 0.859101 As\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Te",
"As"
],
"chemical_system": "As-Te",
"density": 5.742207915849349,
"density_atomic": 0.03246111501506192,
"volume": 308.06089055659396,
"volume_molar": 18.551860455827637,
"formula_full": "Te6 As4",
"formula_reduced": "Te3As2",
"formula_anonymous": "A2B3",
"energy": -37.64533892,
"energy_per_atom": -3.764533892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.64533892,
"band_gap": 0.4326000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.948000Z",
"spacegroup": 12
}
]
}