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},
{
"id": "mp-1214427",
"created_at": "2022-09-04T14:45:21.043195Z",
"structure_string": "Ba2 Er2 Al6 Si2 N8 O6\n1.0\n3.068920 -5.315525 0.000000\n3.068920 5.315525 0.000000\n0.000000 0.000000 10.147746\nBa Er Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.553107 Ba\n0.333333 0.666667 0.053107 Ba\n0.666667 0.333333 0.937490 Er\n0.333333 0.666667 0.437490 Er\n0.165414 0.330829 0.737927 Al\n0.165414 0.834586 0.737927 Al\n0.834586 0.669171 0.237927 Al\n0.669171 0.834586 0.737927 Al\n0.834586 0.165414 0.237927 Al\n0.330829 0.165414 0.237927 Al\n0.000000 0.000000 0.000713 Si\n0.000000 0.000000 0.500713 Si\n0.000000 0.000000 0.819180 N\n0.000000 0.000000 0.319180 N\n0.154242 0.308484 0.556681 N\n0.154242 0.845758 0.556681 N\n0.845758 0.691516 0.056681 N\n0.691516 0.845758 0.556681 N\n0.845758 0.154242 0.056681 N\n0.308484 0.154242 0.056681 N\n0.489496 0.978992 0.793038 O\n0.489496 0.510504 0.793038 O\n0.510504 0.021008 0.293038 O\n0.021008 0.510504 0.793038 O\n0.510504 0.489496 0.293038 O\n0.978992 0.489496 0.293038 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Ba",
"Er",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-Er-N-O-Si",
"density": 5.192500432560123,
"density_atomic": 0.07853116343517748,
"volume": 331.07875730710856,
"volume_molar": 7.66847261211264,
"formula_full": "Ba2 Er2 Al6 Si2 N8 O6",
"formula_reduced": "BaErAl3SiN4O3",
"formula_anonymous": "ABCD3E3F4",
"energy": -204.06934379,
"energy_per_atom": -7.848820915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.05934379,
"band_gap": 2.6118999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.949000Z",
"spacegroup": 186
}
]
}