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"energy_uncorrected": -42.41888026,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002242,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.103000Z",
"spacegroup": 123
},
{
"id": "mp-1208153",
"created_at": "2022-09-04T14:42:08.515571Z",
"structure_string": "Tl4 B4 C8 N8\n1.0\n9.001096 0.000000 0.000000\n0.000000 9.001096 0.000000\n-4.500548 -4.500548 6.645855\nTl B C N\n4 4 8 8\ndirect\n0.625000 0.875000 0.250000 Tl\n0.625000 0.375000 0.250000 Tl\n0.625000 0.375000 0.750000 Tl\n0.125000 0.375000 0.750000 Tl\n0.125000 0.375000 0.250000 B\n0.125000 0.875000 0.250000 B\n0.125000 0.875000 0.750000 B\n0.625000 0.875000 0.750000 B\n0.218920 0.264905 0.175995 C\n0.957075 0.911090 0.175995 C\n0.161090 0.968920 0.675995 C\n0.031080 0.485095 0.324005 C\n0.514905 0.707075 0.675995 C\n0.292925 0.838910 0.324005 C\n0.088910 0.781080 0.824005 C\n0.735095 0.042925 0.824005 C\n0.305042 0.182491 0.120004 N\n0.814962 0.937513 0.120004 N\n0.187513 0.055042 0.620004 N\n0.944958 0.567509 0.379996 N\n0.432491 0.564962 0.620004 N\n0.435038 0.812487 0.379996 N\n0.062487 0.694958 0.879996 N\n0.817509 0.185038 0.879996 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tl",
"B",
"C",
"N"
],
"chemical_system": "B-C-N-Tl",
"density": 3.2964856456711615,
"density_atomic": 0.04457276676472347,
"volume": 538.4453724105474,
"volume_molar": 13.510807600945569,
"formula_full": "Tl4 B4 C8 N8",
"formula_reduced": "TlB(CN)2",
"formula_anonymous": "ABC2D2",
"energy": -163.58380241,
"energy_per_atom": -6.815991767083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.69580241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0414211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.108000Z",
"spacegroup": 88
}
]
}