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"created_at": "2022-09-04T14:48:08.603928Z",
"structure_string": "Ag8 B48 Cl48\n1.0\n12.608983 0.000000 0.000000\n0.000000 12.608983 0.000000\n0.000000 0.000000 12.608983\nAg B Cl\n8 48 48\ndirect\n0.632898 0.632898 0.632898 Ag\n0.632898 0.867102 0.132898 Ag\n0.132898 0.867102 0.367102 Ag\n0.867102 0.367102 0.132898 Ag\n0.367102 0.367102 0.367102 Ag\n0.132898 0.632898 0.867102 Ag\n0.867102 0.132898 0.632898 Ag\n0.367102 0.132898 0.867102 Ag\n0.906915 0.071880 0.065259 B\n0.129483 0.472852 0.530420 B\n0.428120 0.565259 0.906915 B\n0.071880 0.065259 0.906915 B\n0.406915 0.071880 0.434741 B\n0.593085 0.928120 0.565259 B\n0.027148 0.030420 0.129483 B\n0.030420 0.129483 0.027148 B\n0.571880 0.065259 0.593085 B\n0.472852 0.530420 0.129483 B\n0.928120 0.565259 0.593085 B\n0.428120 0.934741 0.406915 B\n0.469580 0.629483 0.027148 B\n0.469580 0.870517 0.527148 B\n0.934741 0.406915 0.428120 B\n0.093085 0.928120 0.934741 B\n0.065259 0.593085 0.571880 B\n0.071880 0.434741 0.406915 B\n0.093085 0.571880 0.434741 B\n0.629483 0.027148 0.469580 B\n0.530420 0.370517 0.972852 B\n0.065259 0.906915 0.071880 B\n0.527148 0.030420 0.370517 B\n0.906915 0.428120 0.565259 B\n0.030420 0.370517 0.527148 B\n0.928120 0.934741 0.093085 B\n0.629483 0.472852 0.969580 B\n0.972852 0.530420 0.370517 B\n0.870517 0.527148 0.469580 B\n0.406915 0.428120 0.934741 B\n0.027148 0.469580 0.629483 B\n0.593085 0.571880 0.065259 B\n0.565259 0.593085 0.928120 B\n0.434741 0.406915 0.071880 B\n0.565259 0.906915 0.428120 B\n0.972852 0.969580 0.870517 B\n0.370517 0.527148 0.030420 B\n0.969580 0.629483 0.472852 B\n0.527148 0.469580 0.870517 B\n0.434741 0.093085 0.571880 B\n0.969580 0.870517 0.972852 B\n0.129483 0.027148 0.030420 B\n0.870517 0.972852 0.969580 B\n0.571880 0.434741 0.093085 B\n0.934741 0.093085 0.928120 B\n0.370517 0.972852 0.530420 B\n0.530420 0.129483 0.472852 B\n0.472852 0.969580 0.629483 B\n0.806571 0.147562 0.131281 Cl\n0.732595 0.553335 0.443046 Cl\n0.647562 0.368719 0.193429 Cl\n0.056954 0.232595 0.553335 Cl\n0.946665 0.556954 0.232595 Cl\n0.553335 0.443046 0.732595 Cl\n0.556954 0.232595 0.946665 Cl\n0.056954 0.267405 0.053335 Cl\n0.443046 0.732595 0.553335 Cl\n0.943046 0.767405 0.446665 Cl\n0.193429 0.647562 0.368719 Cl\n0.852438 0.868719 0.193429 Cl\n0.446665 0.556954 0.267405 Cl\n0.053335 0.443046 0.767405 Cl\n0.446665 0.943046 0.767405 Cl\n0.946665 0.943046 0.732595 Cl\n0.368719 0.306571 0.147562 Cl\n0.131281 0.693429 0.647562 Cl\n0.131281 0.806571 0.147562 Cl\n0.631281 0.693429 0.852438 Cl\n0.352438 0.631281 0.806571 Cl\n0.306571 0.147562 0.368719 Cl\n0.232595 0.946665 0.556954 Cl\n0.693429 0.647562 0.131281 Cl\n0.147562 0.368719 0.306571 Cl\n0.352438 0.868719 0.306571 Cl\n0.443046 0.767405 0.053335 Cl\n0.852438 0.631281 0.693429 Cl\n0.553335 0.056954 0.232595 Cl\n0.647562 0.131281 0.693429 Cl\n0.868719 0.193429 0.852438 Cl\n0.267405 0.053335 0.056954 Cl\n0.306571 0.352438 0.868719 Cl\n0.193429 0.852438 0.868719 Cl\n0.693429 0.852438 0.631281 Cl\n0.267405 0.446665 0.556954 Cl\n0.631281 0.806571 0.352438 Cl\n0.868719 0.306571 0.352438 Cl\n0.368719 0.193429 0.647562 Cl\n0.943046 0.732595 0.946665 Cl\n0.053335 0.056954 0.267405 Cl\n0.806571 0.352438 0.631281 Cl\n0.147562 0.131281 0.806571 Cl\n0.767405 0.053335 0.443046 Cl\n0.767405 0.446665 0.943046 Cl\n0.556954 0.267405 0.446665 Cl\n0.232595 0.553335 0.056954 Cl\n0.732595 0.946665 0.943046 Cl\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ag",
"B",
"Cl"
],
"chemical_system": "Ag-B-Cl",
"density": 2.5542854862403708,
"density_atomic": 0.05187918701225324,
"volume": 2004.657474209001,
"volume_molar": 11.608009120454494,
"formula_full": "Ag8 B48 Cl48",
"formula_reduced": "Ag(BCl)6",
"formula_anonymous": "AB6C6",
"energy": -531.17880507,
"energy_per_atom": -5.107488510288461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.70680507,
"band_gap": 2.6955,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.297000Z",
"spacegroup": 205
}
]
}