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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.991000Z",
"spacegroup": 225
},
{
"id": "mp-21445",
"created_at": "2022-09-04T14:47:45.120250Z",
"structure_string": "Ba3 In2 O5 F2\n1.0\n-2.124327 2.124327 11.595445\n2.124327 -2.124327 11.595445\n2.124327 2.124327 -11.595445\nBa In O F\n3 2 5 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.676152 0.676152 0.000000 Ba\n0.323848 0.323848 0.000000 Ba\n0.908922 0.908922 0.000000 In\n0.091078 0.091078 0.000000 In\n0.603695 0.103695 0.500000 O\n0.103695 0.603695 0.500000 O\n0.000000 0.000000 0.000000 O\n0.396305 0.896305 0.500000 O\n0.896305 0.396305 0.500000 O\n0.205094 0.205094 0.000000 F\n0.794906 0.794906 0.000000 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"In",
"O",
"F"
],
"chemical_system": "Ba-F-In-O",
"density": 6.026290766124469,
"density_atomic": 0.057331208499507604,
"volume": 209.31008283390824,
"volume_molar": 10.504123177608793,
"formula_full": "Ba3 In2 O5 F2",
"formula_reduced": "Ba3In2O5F2",
"formula_anonymous": "A2B2C3D5",
"energy": -73.88766835999999,
"energy_per_atom": -6.157305696666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.52866836,
"band_gap": 1.5869000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002731,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.546000Z",
"spacegroup": 139
}
]
}