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{
"id": "mp-730",
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{
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"spacegroup": 15
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{
"id": "mp-1118",
"created_at": "2022-09-04T14:45:09.849468Z",
"structure_string": "Si4 Ni8\n1.0\n3.733962 0.000000 0.000000\n0.000000 4.982977 0.000000\n0.000000 0.000000 7.068000\nSi Ni\n4 8\ndirect\n0.250000 0.289214 0.614334 Si\n0.750000 0.710786 0.385666 Si\n0.250000 0.789214 0.885666 Si\n0.750000 0.210786 0.114334 Si\n0.250000 0.458234 0.294834 Ni\n0.750000 0.541766 0.705166 Ni\n0.250000 0.958234 0.205166 Ni\n0.750000 0.041766 0.794834 Ni\n0.250000 0.329511 0.940006 Ni\n0.750000 0.670489 0.059994 Ni\n0.250000 0.829511 0.559994 Ni\n0.750000 0.170489 0.440006 Ni\n",
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{
"id": "mp-542029",
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"structure_string": "Ti12 Al8 Ni4 O4\n1.0\n0.000000 5.689475 5.689475\n5.689475 0.000000 5.689475\n5.689475 5.689475 0.000000\nTi Al Ni O\n12 8 4 4\ndirect\n0.565584 0.934416 0.565584 Ti\n0.315584 0.684416 0.684416 Ti\n0.684416 0.315584 0.315584 Ti\n0.315584 0.684416 0.315584 Ti\n0.684416 0.684416 0.315584 Ti\n0.315584 0.315584 0.684416 Ti\n0.565584 0.565584 0.934416 Ti\n0.934416 0.565584 0.565584 Ti\n0.565584 0.934416 0.934416 Ti\n0.934416 0.934416 0.565584 Ti\n0.684416 0.315584 0.684416 Ti\n0.934416 0.565584 0.934416 Ti\n0.332901 0.332901 0.332901 Al\n0.248704 0.917099 0.917099 Al\n0.917099 0.248704 0.917099 Al\n0.917099 0.917099 0.248704 Al\n0.332901 0.001296 0.332901 Al\n0.332901 0.332901 0.001296 Al\n0.001296 0.332901 0.332901 Al\n0.917099 0.917099 0.917099 Al\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n",
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"formula_full": "Ti12 Al8 Ni4 O4",
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{
"id": "mp-760923",
"created_at": "2022-09-04T14:45:09.880577Z",
"structure_string": "Co6 O8 F4\n1.0\n4.572483 0.000000 0.000000\n0.488937 5.390840 0.000000\n0.609550 0.670311 7.433434\nCo O F\n6 8 4\ndirect\n0.458441 0.139882 0.818137 Co\n0.541559 0.860118 0.181863 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.990812 0.324366 0.165786 Co\n0.009188 0.675634 0.834214 Co\n0.822851 0.042233 0.280745 O\n0.692291 0.198834 0.601496 O\n0.696217 0.874671 0.935248 O\n0.695359 0.536006 0.271034 O\n0.307709 0.801166 0.398504 O\n0.303783 0.125329 0.064752 O\n0.304641 0.463994 0.728966 O\n0.177149 0.957767 0.719255 O\n0.808022 0.718113 0.587619 F\n0.809003 0.382225 0.927345 F\n0.190997 0.617775 0.072655 F\n0.191978 0.281887 0.412381 F\n",
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"formula_full": "Co6 O8 F4",
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{
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"structure_string": "Ta8 Be4 O24\n1.0\n4.942651 0.000000 0.000000\n0.000000 7.430950 0.000000\n0.000000 0.000000 11.530349\nTa Be O\n8 4 24\ndirect\n0.105522 0.496461 0.132967 Ta\n0.105522 0.003539 0.132967 Ta\n0.605522 0.996461 0.367033 Ta\n0.605522 0.503539 0.367033 Ta\n0.394478 0.496461 0.632967 Ta\n0.394478 0.003539 0.632967 Ta\n0.894478 0.996461 0.867033 Ta\n0.894478 0.503539 0.867033 Ta\n0.400807 0.250000 0.938521 Be\n0.900807 0.750000 0.561479 Be\n0.099193 0.250000 0.438521 Be\n0.599193 0.750000 0.061479 Be\n0.771917 0.575679 0.034454 O\n0.771917 0.924321 0.034454 O\n0.295762 0.750000 0.103304 O\n0.987982 0.250000 0.140537 O\n0.406232 0.065946 0.231184 O\n0.406232 0.434054 0.231184 O\n0.906232 0.934054 0.268816 O\n0.906232 0.565946 0.268816 O\n0.487982 0.750000 0.359463 O\n0.795762 0.250000 0.396696 O\n0.271917 0.075679 0.465546 O\n0.271917 0.424321 0.465546 O\n0.728083 0.575679 0.534454 O\n0.728083 0.924321 0.534454 O\n0.204238 0.750000 0.603304 O\n0.512018 0.250000 0.640537 O\n0.093768 0.065946 0.731184 O\n0.093768 0.434054 0.731184 O\n0.593768 0.565946 0.768816 O\n0.593768 0.934054 0.768816 O\n0.012018 0.750000 0.859463 O\n0.704238 0.250000 0.896696 O\n0.228083 0.075679 0.965546 O\n0.228083 0.424321 0.965546 O\n",
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{
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{
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"structure_string": "In4 Cu2 S8\n1.0\n0.000000 5.302214 5.302214\n5.302214 0.000000 5.302214\n5.302214 5.302214 0.000000\nIn Cu S\n4 2 8\ndirect\n0.125000 0.125000 0.125000 In\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.500000 0.500000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.373572 0.373572 0.373572 S\n0.373572 0.373572 0.879285 S\n0.373572 0.879285 0.373572 S\n0.879285 0.373572 0.373572 S\n0.876428 0.876428 0.876428 S\n0.876428 0.876428 0.370715 S\n0.876428 0.370715 0.876428 S\n0.370715 0.876428 0.876428 S\n",
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{
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{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.315000Z",
"spacegroup": 139
},
{
"id": "mp-754037",
"created_at": "2022-09-04T14:45:10.691804Z",
"structure_string": "Ni4 O4 F8\n1.0\n7.844221 0.000000 -0.987031\n0.000000 4.002632 0.000000\n-2.013311 0.000000 7.308117\nNi O F\n4 4 8\ndirect\n0.339859 0.230174 0.686597 Ni\n0.339859 0.269826 0.186597 Ni\n0.660141 0.730174 0.813403 Ni\n0.660141 0.769826 0.313403 Ni\n0.974644 0.611726 0.938831 O\n0.974644 0.888274 0.438831 O\n0.025356 0.111726 0.561169 O\n0.025356 0.388274 0.061169 O\n0.286565 0.251370 0.915167 F\n0.286565 0.248630 0.415167 F\n0.380313 0.733150 0.702054 F\n0.380313 0.766850 0.202054 F\n0.619687 0.233150 0.797946 F\n0.619687 0.266850 0.297946 F\n0.713435 0.751370 0.584833 F\n0.713435 0.748630 0.084833 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 3.3791988458263127,
"density_atomic": 0.0722338528378359,
"volume": 221.5027908855949,
"volume_molar": 8.337006159036859,
"formula_full": "Ni4 O4 F8",
"formula_reduced": "NiOF2",
"formula_anonymous": "ABC2",
"energy": -83.5677016,
"energy_per_atom": -5.22298135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.0637016,
"band_gap": 0.3167,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001964,
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"updated_at": "2021-11-28T01:36:49.035000Z",
"spacegroup": 14
},
{
"id": "mp-1182544",
"created_at": "2022-09-04T14:45:08.590155Z",
"structure_string": "Co4 Br12 N20\n1.0\n6.869018 0.000000 0.000000\n0.000000 9.908942 0.000000\n0.000000 0.000000 16.661090\nCo Br N\n4 12 20\ndirect\n0.616329 0.250000 0.852360 Co\n0.883671 0.250000 0.352360 Co\n0.383671 0.750000 0.147640 Co\n0.116329 0.750000 0.647640 Co\n0.618868 0.250000 0.100150 Br\n0.881132 0.250000 0.600150 Br\n0.381132 0.750000 0.899850 Br\n0.118868 0.750000 0.399850 Br\n0.256061 0.408912 0.290921 Br\n0.243939 0.091088 0.790921 Br\n0.743939 0.908912 0.709079 Br\n0.756061 0.591088 0.209079 Br\n0.743939 0.591088 0.709079 Br\n0.756061 0.908912 0.209079 Br\n0.256061 0.091088 0.290921 Br\n0.243939 0.408912 0.790921 Br\n0.656169 0.250000 0.980530 N\n0.843831 0.250000 0.480530 N\n0.343831 0.750000 0.019470 N\n0.156169 0.750000 0.519470 N\n0.768384 0.250000 0.782675 N\n0.731616 0.250000 0.282675 N\n0.231616 0.750000 0.217325 N\n0.268384 0.750000 0.717325 N\n0.357025 0.250000 0.832506 N\n0.142975 0.250000 0.332506 N\n0.642975 0.750000 0.167494 N\n0.857025 0.750000 0.667494 N\n0.663703 0.137529 0.942493 N\n0.836297 0.362471 0.442493 N\n0.336297 0.637529 0.057507 N\n0.163703 0.862471 0.557507 N\n0.336297 0.862471 0.057507 N\n0.163703 0.637529 0.557507 N\n0.663703 0.362471 0.942493 N\n0.836297 0.137529 0.442493 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"Br",
"N"
],
"chemical_system": "Br-Co-N",
"density": 2.1593934474403635,
"density_atomic": 0.03174513290246225,
"volume": 1134.0321085002522,
"volume_molar": 18.97028051041142,
"formula_full": "Co4 Br12 N20",
"formula_reduced": "CoBr3N5",
"formula_anonymous": "AB3C5",
"energy": -184.1306211,
"energy_per_atom": -5.114739475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.91062109999996,
"band_gap": 0.3793999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9974881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.809000Z",
"spacegroup": 62
}
]
}