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"id": "mp-1218076",
"created_at": "2022-09-04T14:45:27.877959Z",
"structure_string": "Ta3 Zn2 Bi3 O14\n1.0\n6.263575 -3.780856 0.000000\n6.263575 3.780856 0.000000\n3.981353 0.000000 6.138084\nTa Zn Bi O\n3 2 3 14\ndirect\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.406230 0.406230 0.851183 O\n0.851183 0.406230 0.406230 O\n0.406230 0.851183 0.406230 O\n0.810856 0.810856 0.428905 O\n0.428905 0.810856 0.810856 O\n0.810856 0.428905 0.810856 O\n0.593770 0.593770 0.148817 O\n0.148817 0.593770 0.593770 O\n0.593770 0.148817 0.593770 O\n0.189144 0.189144 0.571095 O\n0.571095 0.189144 0.189144 O\n0.189144 0.571095 0.189144 O\n0.107422 0.107422 0.107422 O\n0.892578 0.892578 0.892578 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta-Zn",
"density": 8.708195832881742,
"density_atomic": 0.07567413035865503,
"volume": 290.7202222969954,
"volume_molar": 7.95799136568635,
"formula_full": "Ta3 Zn2 Bi3 O14",
"formula_reduced": "Ta3Zn2Bi3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -173.72419558,
"energy_per_atom": -7.896554344545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.10619558,
"band_gap": 2.6231,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.261000Z",
"spacegroup": 166
}
]
}