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"id": "mp-1190290",
"created_at": "2022-09-04T14:48:30.716987Z",
"structure_string": "B2 H16 N2\n1.0\n0.000000 0.000000 -4.089896\n0.000000 -4.142569 0.000000\n-8.640492 0.000000 0.000000\nB H N\n2 16 2\ndirect\n0.524243 0.454629 0.250000 B\n0.524243 0.545371 0.750000 B\n0.899827 0.849855 0.565834 H\n0.899827 0.150145 0.434166 H\n0.899827 0.849855 0.934166 H\n0.899827 0.150145 0.065834 H\n0.191332 0.137309 0.573152 H\n0.191332 0.862691 0.426848 H\n0.191332 0.137309 0.926848 H\n0.191332 0.862691 0.073152 H\n0.649727 0.572869 0.134731 H\n0.649727 0.427131 0.865269 H\n0.649727 0.572869 0.365269 H\n0.649727 0.427131 0.634731 H\n0.571029 0.160706 0.250000 H\n0.571029 0.839294 0.750000 H\n0.228426 0.504889 0.250000 H\n0.228426 0.495111 0.750000 H\n0.046530 0.000000 0.500000 N\n0.046530 0.000000 0.000000 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 0.7459445203592099,
"density_atomic": 0.1366184984105289,
"volume": 146.3930597443797,
"volume_molar": 4.407998060338721,
"formula_full": "B2 H16 N2",
"formula_reduced": "BH8N",
"formula_anonymous": "ABC8",
"energy": -88.66992506,
"energy_per_atom": -4.4334962529999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.94792506,
"band_gap": 5.6111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:53.491000Z",
"spacegroup": 28
}
]
}