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"id": "mp-1194454",
"created_at": "2022-09-04T14:42:13.163187Z",
"structure_string": "Si2 N8 O6 F12\n1.0\n2.908137 -5.037041 0.000000\n2.908137 5.037041 0.000000\n0.000000 0.000000 14.846472\nSi N O F\n2 8 6 12\ndirect\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.408631 N\n0.666667 0.333333 0.591369 N\n0.666667 0.333333 0.908631 N\n0.333333 0.666667 0.091369 N\n0.000000 0.000000 0.250000 N\n0.000000 0.000000 0.750000 N\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.543110 0.456890 0.250000 O\n0.543110 0.086219 0.250000 O\n0.913781 0.456890 0.250000 O\n0.456890 0.543110 0.750000 O\n0.456890 0.913781 0.750000 O\n0.086219 0.543110 0.750000 O\n0.137916 0.862084 0.566882 F\n0.137916 0.275832 0.566882 F\n0.724168 0.862084 0.566882 F\n0.862084 0.137916 0.433118 F\n0.862084 0.724168 0.433118 F\n0.275832 0.137916 0.433118 F\n0.862084 0.137916 0.066882 F\n0.862084 0.724168 0.066882 F\n0.275832 0.137916 0.066882 F\n0.137916 0.862084 0.933118 F\n0.137916 0.275832 0.933118 F\n0.724168 0.862084 0.933118 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Si",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-Si",
"density": 1.8790949348400647,
"density_atomic": 0.06437458232821074,
"volume": 434.95427833990965,
"volume_molar": 9.354842458311268,
"formula_full": "Si2 N8 O6 F12",
"formula_reduced": "SiN4(OF2)3",
"formula_anonymous": "AB3C4D6",
"energy": -135.78113222000002,
"energy_per_atom": -4.849326150714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.11513222000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6782247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.778000Z",
"spacegroup": 194
}
]
}