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"formula_full": "V1 B1 O4",
"formula_reduced": "VBO4",
"formula_anonymous": "ABC4",
"energy": -50.6460463,
"energy_per_atom": -8.441007716666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.1980463,
"band_gap": 2.6635,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.037000Z",
"spacegroup": 82
},
{
"id": "mp-754595",
"created_at": "2022-09-04T14:43:38.858671Z",
"structure_string": "Li2 Ti3 Fe1 O8\n1.0\n5.071523 -2.992534 0.000000\n5.071523 2.992534 0.000000\n3.305730 0.000000 4.873167\nLi Ti Fe O\n2 3 1 8\ndirect\n0.879568 0.879568 0.879568 Li\n0.120432 0.120432 0.120432 Li\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Fe\n0.740333 0.740333 0.740333 O\n0.743590 0.743590 0.288834 O\n0.743590 0.288834 0.743590 O\n0.288834 0.743590 0.743590 O\n0.711166 0.256410 0.256410 O\n0.256410 0.711166 0.256410 O\n0.256410 0.256410 0.711166 O\n0.259667 0.259667 0.259667 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.8317407971570177,
"density_atomic": 0.09464752299874105,
"volume": 147.91723603993546,
"volume_molar": 6.362702973304545,
"formula_full": "Li2 Ti3 Fe1 O8",
"formula_reduced": "Li2Ti3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -116.63983144,
"energy_per_atom": -8.331416531428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.88783144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.785000Z",
"spacegroup": 166
}
]
}