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"id": "mp-675450",
"created_at": "2022-09-04T14:46:53.212629Z",
"structure_string": "Ba1 Bi4 O7\n1.0\n2.232264 7.465456 0.000000\n-2.232264 7.465456 0.000000\n0.000000 1.431944 8.646135\nBa Bi O\n1 4 7\ndirect\n0.480231 0.480231 0.298479 Ba\n0.396732 0.396732 0.929206 Bi\n0.877464 0.877464 0.622368 Bi\n0.142686 0.142686 0.542764 Bi\n0.743425 0.743425 0.239133 Bi\n0.402379 0.402379 0.668945 O\n0.011797 0.011797 0.480055 O\n0.652738 0.652738 0.464051 O\n0.869268 0.869268 0.304540 O\n0.217720 0.217720 0.313207 O\n0.517489 0.517489 0.005942 O\n0.904648 0.904648 0.854239 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 6.253494143613016,
"density_atomic": 0.041641593714028875,
"volume": 288.1734085974056,
"volume_molar": 14.461840248854756,
"formula_full": "Ba1 Bi4 O7",
"formula_reduced": "BaBi4O7",
"formula_anonymous": "AB4C7",
"energy": -73.42750661,
"energy_per_atom": -6.118958884166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.61850661,
"band_gap": 2.3036000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.072000Z",
"spacegroup": 8
}
]
}