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{
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{
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"created_at": "2022-09-04T14:43:37.537646Z",
"structure_string": "Ba8 Eu1 B6 N12\n1.0\n8.030764 0.000000 0.000000\n0.000000 8.030764 0.000000\n0.000000 0.000000 8.030764\nBa Eu B N\n8 1 6 12\ndirect\n0.738207 0.738207 0.261793 Ba\n0.261793 0.261793 0.738207 Ba\n0.261793 0.738207 0.261793 Ba\n0.738207 0.261793 0.738207 Ba\n0.261793 0.738207 0.738207 Ba\n0.738207 0.261793 0.261793 Ba\n0.738207 0.738207 0.738207 Ba\n0.261793 0.261793 0.261793 Ba\n0.000000 0.000000 0.000000 Eu\n0.500000 0.000000 0.000000 B\n0.000000 0.500000 0.500000 B\n0.000000 0.000000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.500000 0.000000 0.500000 B\n0.000000 0.500000 0.000000 B\n0.500000 0.500000 0.167802 N\n0.000000 0.000000 0.669820 N\n0.000000 0.330180 0.000000 N\n0.500000 0.832198 0.500000 N\n0.832198 0.500000 0.500000 N\n0.330180 0.000000 0.000000 N\n0.500000 0.500000 0.832198 N\n0.000000 0.000000 0.330180 N\n0.000000 0.669820 0.000000 N\n0.500000 0.167802 0.500000 N\n0.669820 0.000000 0.000000 N\n0.167802 0.500000 0.500000 N\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"B",
"N"
],
"chemical_system": "B-Ba-Eu-N",
"density": 4.756349793490225,
"density_atomic": 0.052130654041109586,
"volume": 517.9294312844826,
"volume_molar": 11.552014588673712,
"formula_full": "Ba8 Eu1 B6 N12",
"formula_reduced": "Ba8Eu(BN2)6",
"formula_anonymous": "AB6C8D12",
"energy": -197.6623804,
"energy_per_atom": -7.3208289037037035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.3303804,
"band_gap": 0.3669000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.925000Z",
"spacegroup": 221
}
]
}