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"id": "mp-1199096",
"created_at": "2022-09-04T14:42:46.960294Z",
"structure_string": "Ca12 Al16 Co4 O40\n1.0\n5.177897 0.000000 0.000000\n0.000000 10.787381 0.000000\n0.000000 0.000000 16.942460\nCa Al Co O\n12 16 4 40\ndirect\n0.295142 0.343955 0.607069 Ca\n0.704858 0.843955 0.392931 Ca\n0.295142 0.843955 0.892931 Ca\n0.704858 0.343955 0.107069 Ca\n0.299247 0.991467 0.610165 Ca\n0.700753 0.491467 0.389835 Ca\n0.299247 0.491467 0.889835 Ca\n0.700753 0.991467 0.110165 Ca\n0.721794 0.182288 0.290913 Ca\n0.278206 0.682288 0.709087 Ca\n0.721794 0.682288 0.209087 Ca\n0.278206 0.182288 0.790913 Ca\n0.634407 0.168874 0.470115 Al\n0.365593 0.668874 0.529885 Al\n0.634407 0.668874 0.029885 Al\n0.365593 0.168874 0.970115 Al\n0.744293 0.172270 0.664024 Al\n0.255707 0.672270 0.335976 Al\n0.744293 0.672270 0.835976 Al\n0.255707 0.172270 0.164024 Al\n0.194538 0.424126 0.248159 Al\n0.805462 0.924126 0.751841 Al\n0.194538 0.924126 0.251841 Al\n0.805462 0.424126 0.748159 Al\n0.132403 0.022532 0.423784 Al\n0.867597 0.522532 0.576216 Al\n0.132403 0.522532 0.076216 Al\n0.867597 0.022532 0.923784 Al\n0.140414 0.320898 0.421116 Co\n0.859586 0.820898 0.578884 Co\n0.140414 0.820898 0.078884 Co\n0.859586 0.320898 0.921116 Co\n0.080871 0.671689 0.833751 O\n0.919129 0.171689 0.166249 O\n0.080871 0.171689 0.666249 O\n0.919129 0.671689 0.333751 O\n0.426196 0.170497 0.071869 O\n0.573804 0.670497 0.928131 O\n0.426196 0.670497 0.428131 O\n0.573804 0.170497 0.571869 O\n0.965189 0.661771 0.056011 O\n0.034811 0.161771 0.943989 O\n0.965189 0.161771 0.443989 O\n0.034811 0.661771 0.556011 O\n0.400414 0.304282 0.210915 O\n0.599586 0.804282 0.789085 O\n0.400414 0.804282 0.289085 O\n0.599586 0.304282 0.710915 O\n0.014767 0.416292 0.007251 O\n0.985233 0.916292 0.992749 O\n0.014767 0.916292 0.492749 O\n0.985233 0.416292 0.507251 O\n0.000516 0.484854 0.170325 O\n0.999484 0.984854 0.829675 O\n0.000516 0.984854 0.329675 O\n0.999484 0.484854 0.670325 O\n0.473719 0.537032 0.073151 O\n0.526281 0.037032 0.926849 O\n0.473719 0.037032 0.426849 O\n0.526281 0.537032 0.573151 O\n0.399704 0.042904 0.213670 O\n0.600296 0.542904 0.786330 O\n0.399704 0.542904 0.286330 O\n0.600296 0.042904 0.713670 O\n0.978415 0.863398 0.181027 O\n0.021585 0.363398 0.818973 O\n0.978415 0.363398 0.318973 O\n0.021585 0.863398 0.681027 O\n0.511474 0.797370 0.083758 O\n0.488526 0.297370 0.916242 O\n0.511474 0.297370 0.416242 O\n0.488526 0.797370 0.583758 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Ca-Co-O",
"density": 3.1380190539478794,
"density_atomic": 0.07608282020994303,
"volume": 946.3371599701892,
"volume_molar": 7.915243866332108,
"formula_full": "Ca12 Al16 Co4 O40",
"formula_reduced": "Ca3Al4CoO10",
"formula_anonymous": "AB3C4D10",
"energy": -540.8064761100001,
"energy_per_atom": -7.511201057083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -506.77447611,
"band_gap": 2.6373,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9993994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.551000Z",
"spacegroup": 29
}
]
}