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"band_gap": 2.0027,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.094000Z",
"spacegroup": 14
},
{
"id": "mp-1209145",
"created_at": "2022-09-04T14:41:11.792997Z",
"structure_string": "Re2 Pb2 Br2 O8\n1.0\n4.679803 0.000000 0.000000\n0.000000 5.892054 0.000000\n0.000000 0.000000 9.837599\nRe Pb Br O\n2 2 2 8\ndirect\n0.417758 0.000000 0.368355 Re\n0.917758 0.500000 0.631645 Re\n0.422092 0.000000 0.812762 Pb\n0.922092 0.500000 0.187238 Pb\n0.993372 0.000000 0.033974 Br\n0.493372 0.500000 0.966026 Br\n0.046739 0.000000 0.367169 O\n0.546739 0.500000 0.632831 O\n0.529850 0.248035 0.282753 O\n0.029850 0.251965 0.717247 O\n0.029850 0.748035 0.717247 O\n0.529850 0.751965 0.282753 O\n0.528529 0.000000 0.538310 O\n0.028529 0.500000 0.461690 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Re",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-Pb-Re",
"density": 6.57838791046456,
"density_atomic": 0.051611279977787826,
"volume": 271.2585311975452,
"volume_molar": 11.668264694446204,
"formula_full": "Re2 Pb2 Br2 O8",
"formula_reduced": "RePbBrO4",
"formula_anonymous": "ABCD4",
"energy": -102.02957098,
"energy_per_atom": -7.2878264985714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.46557098,
"band_gap": 2.916,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.596000Z",
"spacegroup": 31
}
]
}