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{
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{
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"structure_string": "B12 H48 N12\n1.0\n4.485534 0.000000 0.000000\n0.000000 11.324381 0.000000\n0.000000 0.000000 12.404616\nB H N\n12 48 12\ndirect\n0.854532 0.750000 0.114996 B\n0.854532 0.250000 0.385004 B\n0.145468 0.250000 0.885004 B\n0.145468 0.750000 0.614996 B\n0.850957 0.131913 0.572331 B\n0.850957 0.868087 0.927669 B\n0.149043 0.631913 0.427669 B\n0.149043 0.368087 0.072331 B\n0.149043 0.868087 0.427669 B\n0.149043 0.131913 0.072331 B\n0.850957 0.368087 0.572331 B\n0.850957 0.631913 0.927669 B\n0.166763 0.750000 0.293924 H\n0.166763 0.250000 0.206076 H\n0.833237 0.250000 0.706076 H\n0.833237 0.750000 0.793924 H\n0.479273 0.750000 0.360123 H\n0.479273 0.250000 0.139877 H\n0.520727 0.250000 0.639877 H\n0.520727 0.750000 0.860123 H\n0.737572 0.046665 0.616857 H\n0.737572 0.953335 0.883143 H\n0.262428 0.546665 0.383143 H\n0.262428 0.453335 0.116857 H\n0.262428 0.953335 0.383143 H\n0.262428 0.046665 0.116857 H\n0.737572 0.453335 0.616857 H\n0.737572 0.546665 0.883143 H\n0.123178 0.127389 0.574904 H\n0.830734 0.063330 0.412731 H\n0.123178 0.872611 0.925096 H\n0.876822 0.372611 0.074904 H\n0.876822 0.872611 0.425096 H\n0.876822 0.127389 0.074904 H\n0.123178 0.372611 0.574904 H\n0.123178 0.627389 0.925096 H\n0.127024 0.750000 0.119164 H\n0.127024 0.250000 0.380836 H\n0.872976 0.250000 0.880836 H\n0.872976 0.750000 0.619164 H\n0.742983 0.750000 0.204884 H\n0.742983 0.250000 0.295116 H\n0.257017 0.250000 0.795116 H\n0.257017 0.750000 0.704884 H\n0.521352 0.628855 0.055140 H\n0.521352 0.371145 0.444860 H\n0.478648 0.128855 0.944860 H\n0.478648 0.871145 0.555140 H\n0.478648 0.371145 0.944860 H\n0.478648 0.628855 0.555140 H\n0.521352 0.871145 0.055140 H\n0.521352 0.128855 0.444860 H\n0.830734 0.563330 0.087269 H\n0.830734 0.436670 0.412731 H\n0.169266 0.063330 0.912731 H\n0.169266 0.936670 0.587269 H\n0.169266 0.436670 0.912731 H\n0.169266 0.563330 0.587269 H\n0.830734 0.936670 0.087269 H\n0.876822 0.627389 0.425096 H\n0.749079 0.137531 0.450097 N\n0.749079 0.862469 0.049903 N\n0.250921 0.637531 0.549903 N\n0.250921 0.362469 0.950097 N\n0.250921 0.862469 0.549903 N\n0.250921 0.137531 0.950097 N\n0.749079 0.362469 0.450097 N\n0.749079 0.637531 0.049903 N\n0.748057 0.750000 0.870867 N\n0.748057 0.250000 0.629133 N\n0.251943 0.250000 0.129133 N\n0.251943 0.750000 0.370867 N\n",
"nsites": 72,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 0.9123386676052634,
"density_atomic": 0.11426692657003154,
"volume": 630.1035843111863,
"volume_molar": 5.270239552920127,
"formula_full": "B12 H48 N12",
"formula_reduced": "BH4N",
"formula_anonymous": "ABC4",
"energy": -375.02314095,
"energy_per_atom": -5.208654735416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.69114095,
"band_gap": 5.9404,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.547000Z",
"spacegroup": 57
}
]
}