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"id": "mp-617840",
"created_at": "2022-09-04T14:46:26.650630Z",
"structure_string": "Ba6 Ce4 C10 O30 F4\n1.0\n2.603711 10.860877 0.000000\n-2.603711 10.860877 0.000000\n0.000000 1.901127 14.218164\nBa Ce C O F\n6 4 10 30 4\ndirect\n0.488776 0.488776 0.469050 Ba\n0.300755 0.300755 0.088254 Ba\n0.822601 0.822601 0.554601 Ba\n0.997559 0.997559 0.987312 Ba\n0.695663 0.695663 0.891030 Ba\n0.172671 0.172671 0.390729 Ba\n0.397050 0.397050 0.798435 Ce\n0.887280 0.887280 0.254535 Ce\n0.594466 0.594466 0.157055 Ce\n0.106533 0.106533 0.695828 Ce\n0.154380 0.154380 0.069926 C\n0.452115 0.452115 0.163559 C\n0.659723 0.659723 0.546068 C\n0.843185 0.843185 0.905314 C\n0.040143 0.040143 0.299418 C\n0.342983 0.342983 0.406754 C\n0.952961 0.952961 0.666588 C\n0.745796 0.745796 0.250233 C\n0.541911 0.541911 0.807347 C\n0.241440 0.241440 0.736567 C\n0.266882 0.696597 0.149124 O\n0.967271 0.401284 0.060998 O\n0.393518 0.393518 0.195411 O\n0.727233 0.296895 0.822213 O\n0.135985 0.708471 0.675717 O\n0.563449 0.990910 0.246294 O\n0.011553 0.011553 0.641579 O\n0.902123 0.902123 0.875600 O\n0.711036 0.711036 0.490546 O\n0.855410 0.286023 0.286385 O\n0.401284 0.967271 0.060998 O\n0.422912 0.997020 0.734899 O\n0.596103 0.031788 0.917282 O\n0.696597 0.266882 0.149124 O\n0.286023 0.855410 0.286385 O\n0.031788 0.596103 0.917282 O\n0.589951 0.157950 0.388867 O\n0.296895 0.727233 0.822213 O\n0.286570 0.286570 0.441771 O\n0.981403 0.981403 0.325415 O\n0.600209 0.600209 0.774018 O\n0.685856 0.685856 0.260285 O\n0.997020 0.422912 0.734899 O\n0.299911 0.299911 0.739795 O\n0.416478 0.848220 0.571589 O\n0.157950 0.589951 0.388867 O\n0.990910 0.563449 0.246294 O\n0.708471 0.135985 0.675717 O\n0.848220 0.416478 0.571589 O\n0.094738 0.094738 0.091024 O\n0.374272 0.374272 0.556967 F\n0.875379 0.875379 0.088320 F\n0.575420 0.575420 0.991588 F\n0.053190 0.053190 0.462341 F\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-Ce-F-O",
"density": 4.254929253553465,
"density_atomic": 0.0671525597066007,
"volume": 804.1391160059104,
"volume_molar": 8.967849902239928,
"formula_full": "Ba6 Ce4 C10 O30 F4",
"formula_reduced": "Ba3Ce2C5O15F2",
"formula_anonymous": "A2B2C3D5E15",
"energy": -441.7711993000001,
"energy_per_atom": -8.180948135185186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.3131993,
"band_gap": 0.3047000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6421614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.875000Z",
"spacegroup": 8
}
]
}