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"structure_string": "Ba4 Na1 B3 N6\n1.0\n-3.995664 3.995664 3.995664\n3.995664 -3.995664 3.995664\n3.995664 3.995664 -3.995664\nBa Na B N\n4 1 3 6\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 B\n0.000000 0.500000 0.500000 B\n0.500000 0.000000 0.500000 B\n0.669713 0.000000 0.669713 N\n0.669713 0.669713 0.000000 N\n0.330287 0.000000 0.330287 N\n0.000000 0.330287 0.330287 N\n0.000000 0.669713 0.669713 N\n0.330287 0.330287 0.000000 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Na",
"B",
"N"
],
"chemical_system": "B-Ba-N-Na",
"density": 4.482260133809282,
"density_atomic": 0.05486573001297226,
"volume": 255.16839011692525,
"volume_molar": 10.976142591333689,
"formula_full": "Ba4 Na1 B3 N6",
"formula_reduced": "Ba4Na(BN2)3",
"formula_anonymous": "AB3C4D6",
"energy": -94.81828161,
"energy_per_atom": -6.772734400714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.65228161,
"band_gap": 2.0441,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.905000Z",
"spacegroup": 229
},
{
"id": "mp-23158",
"created_at": "2022-09-04T14:43:57.501613Z",
"structure_string": "He1\n1.0\n-1.580307 1.580307 1.580307\n1.580307 -1.580307 1.580307\n1.580307 1.580307 -1.580307\nHe\n1\ndirect\n0.000000 0.000000 0.000000 He\n",
"nsites": 1,
"nelements": 1,
"elements": [
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],
"chemical_system": "He",
"density": 0.4210242614550255,
"density_atomic": 0.06334547793493855,
"volume": 15.786446524676775,
"volume_molar": 9.506820307181636,
"formula_full": "He1",
"formula_reduced": "He",
"formula_anonymous": "A",
"energy": -0.00905916,
"energy_per_atom": -0.00905916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.00905916,
"band_gap": 17.6377,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.038000Z",
"spacegroup": 229
}
]
}