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"structure_string": "Cr2 H2\n1.0\n1.342599 -2.325450 0.000000\n1.342599 2.325450 0.000000\n0.000000 0.000000 4.650100\nCr H\n2 2\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cr",
"H"
],
"chemical_system": "Cr-H",
"density": 6.062370192503156,
"density_atomic": 0.13775722247247132,
"volume": 29.036590083683915,
"volume_molar": 4.371560816859118,
"formula_full": "Cr2 H2",
"formula_reduced": "CrH",
"formula_anonymous": "AB",
"energy": -24.85975625,
"energy_per_atom": -6.2149390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.50175625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0219373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.100000Z",
"spacegroup": 194
},
{
"id": "mp-1019740",
"created_at": "2022-09-04T14:43:05.971236Z",
"structure_string": "Ga1 B3 N4\n1.0\n3.873710 0.000000 0.000000\n0.000000 3.873710 0.000000\n0.000000 0.000000 3.873710\nGa B N\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 B\n0.500000 0.000000 0.500000 B\n0.000000 0.500000 0.500000 B\n0.727476 0.727476 0.272524 N\n0.727476 0.272524 0.727476 N\n0.272524 0.727476 0.727476 N\n0.272524 0.272524 0.272524 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"B",
"N"
],
"chemical_system": "B-Ga-N",
"density": 4.518840807297715,
"density_atomic": 0.13762859386979182,
"volume": 58.12745574926581,
"volume_molar": 4.375646506784375,
"formula_full": "Ga1 B3 N4",
"formula_reduced": "GaB3N4",
"formula_anonymous": "AB3C4",
"energy": -63.29636715,
"energy_per_atom": -7.91204589375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.85236715,
"band_gap": 3.710900000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.639000Z",
"spacegroup": 215
}
]
}