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"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.450473584815776,
"density_atomic": 0.0747748867140229,
"volume": 294.21642702233925,
"volume_molar": 8.053694261058158,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -192.87610027,
"energy_per_atom": -8.767095466818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.70810027,
"band_gap": 3.6165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
}
]
}