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"id": "mp-558442",
"created_at": "2022-09-04T14:39:34.742142Z",
"structure_string": "Cr6 B14 I2 O26\n1.0\n0.000000 6.170517 6.170517\n6.170517 0.000000 6.170517\n6.170517 6.170517 0.000000\nCr B I O\n6 14 2 26\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.250000 0.750000 0.750000 B\n0.420253 0.420253 0.420253 B\n0.750000 0.250000 0.750000 B\n0.920253 0.920253 0.239240 B\n0.250000 0.250000 0.750000 B\n0.239240 0.920253 0.920253 B\n0.750000 0.250000 0.250000 B\n0.250000 0.750000 0.250000 B\n0.739240 0.420253 0.420253 B\n0.750000 0.750000 0.250000 B\n0.420253 0.739240 0.420253 B\n0.420253 0.420253 0.739240 B\n0.920253 0.239240 0.920253 B\n0.920253 0.920253 0.920253 B\n0.250000 0.250000 0.250000 I\n0.750000 0.750000 0.750000 I\n0.795048 0.245738 0.564327 O\n0.245738 0.394887 0.564327 O\n0.394887 0.795048 0.564327 O\n0.500000 0.500000 0.500000 O\n0.295048 0.064327 0.745738 O\n0.064327 0.295048 0.894887 O\n0.564327 0.795048 0.245738 O\n0.000000 0.000000 0.000000 O\n0.795048 0.564327 0.394887 O\n0.795048 0.394887 0.245738 O\n0.745738 0.894887 0.295048 O\n0.745738 0.295048 0.064327 O\n0.245738 0.795048 0.394887 O\n0.894887 0.295048 0.745738 O\n0.245738 0.564327 0.795048 O\n0.295048 0.894887 0.064327 O\n0.394887 0.564327 0.245738 O\n0.394887 0.245738 0.795048 O\n0.064327 0.745738 0.295048 O\n0.295048 0.745738 0.894887 O\n0.745738 0.064327 0.894887 O\n0.564327 0.394887 0.795048 O\n0.894887 0.064327 0.295048 O\n0.564327 0.245738 0.394887 O\n0.064327 0.894887 0.745738 O\n0.894887 0.745738 0.064327 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cr",
"B",
"I",
"O"
],
"chemical_system": "B-Cr-I-O",
"density": 4.004348410177127,
"density_atomic": 0.10215193138996925,
"volume": 469.88832562311524,
"volume_molar": 5.895278413298156,
"formula_full": "Cr6 B14 I2 O26",
"formula_reduced": "Cr3B7IO13",
"formula_anonymous": "AB3C7D13",
"energy": -406.8169884400001,
"energy_per_atom": -8.475353925833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.20298844,
"band_gap": 1.7271999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.085000Z",
"spacegroup": 219
}
]
}