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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049257,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:50.578000Z",
"spacegroup": 64
},
{
"id": "mp-1215079",
"created_at": "2022-09-04T14:48:31.118781Z",
"structure_string": "Al2 N8 F24\n1.0\n0.000000 10.530466 10.530466\n10.530466 0.000000 10.530466\n10.530466 10.530466 0.000000\nAl N F\n2 8 24\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n0.374105 0.374105 0.374105 N\n0.374105 0.374105 0.877685 N\n0.374105 0.877685 0.374105 N\n0.875895 0.875895 0.372315 N\n0.875895 0.875895 0.875895 N\n0.877685 0.374105 0.374105 N\n0.875895 0.372315 0.875895 N\n0.372315 0.875895 0.875895 N\n0.929751 0.307630 0.307630 F\n0.307630 0.929751 0.454989 F\n0.307630 0.454989 0.929751 F\n0.307630 0.929751 0.307630 F\n0.320249 0.942370 0.795011 F\n0.320249 0.942370 0.942370 F\n0.454989 0.307630 0.307630 F\n0.454989 0.307630 0.929751 F\n0.942370 0.320249 0.942370 F\n0.942370 0.320249 0.795011 F\n0.929751 0.307630 0.454989 F\n0.942370 0.795011 0.942370 F\n0.942370 0.795011 0.320249 F\n0.307630 0.454989 0.307630 F\n0.795011 0.942370 0.320249 F\n0.795011 0.942370 0.942370 F\n0.307630 0.307630 0.929751 F\n0.454989 0.929751 0.307630 F\n0.307630 0.307630 0.454989 F\n0.929751 0.454989 0.307630 F\n0.795011 0.320249 0.942370 F\n0.942370 0.942370 0.320249 F\n0.320249 0.795011 0.942370 F\n0.942370 0.942370 0.795011 F\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Al",
"N",
"F"
],
"chemical_system": "Al-F-N",
"density": 0.44223346299307065,
"density_atomic": 0.014558148686118651,
"volume": 2335.461790716519,
"volume_molar": 41.36611659793099,
"formula_full": "Al2 N8 F24",
"formula_reduced": "Al(NF3)4",
"formula_anonymous": "AB4C12",
"energy": -138.84638216,
"energy_per_atom": -4.083717122352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.75838216,
"band_gap": 0.0030000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9970947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.591000Z",
"spacegroup": 227
}
]
}