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"band_gap": 5.2328,
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"is_magnetic": false,
"total_magnetization": 0.0007083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.426000Z",
"spacegroup": 176
},
{
"id": "mp-1189972",
"created_at": "2022-09-04T14:39:25.695961Z",
"structure_string": "Tb2 Cl6 O12\n1.0\n5.473116 0.000000 0.000000\n0.000000 7.189691 0.000000\n-4.643368 0.000000 9.393739\nTb Cl O\n2 6 12\ndirect\n0.000000 0.310224 0.250000 Tb\n0.000000 0.689776 0.750000 Tb\n0.286138 0.784901 0.502412 Cl\n0.713862 0.215099 0.497588 Cl\n0.713862 0.784901 0.997588 Cl\n0.286138 0.215099 0.002412 Cl\n0.500000 0.521645 0.750000 Cl\n0.500000 0.478355 0.250000 Cl\n0.816026 0.163805 0.382200 O\n0.183974 0.836195 0.617800 O\n0.183974 0.163805 0.117800 O\n0.816026 0.836195 0.882200 O\n0.779065 0.586319 0.280706 O\n0.220935 0.413681 0.719294 O\n0.220935 0.586319 0.219294 O\n0.779065 0.413681 0.780706 O\n0.608414 0.202767 0.066246 O\n0.391586 0.797233 0.933754 O\n0.391586 0.202767 0.433754 O\n0.608414 0.797233 0.566246 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Tb",
"density": 3.245940443171968,
"density_atomic": 0.0541061494533367,
"volume": 369.6437503328304,
"volume_molar": 11.130233477793007,
"formula_full": "Tb2 Cl6 O12",
"formula_reduced": "Tb(ClO2)3",
"formula_anonymous": "AB3C6",
"energy": -99.50224658,
"energy_per_atom": -4.975112329,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.25824658,
"band_gap": 1.3419,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0061427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.291000Z",
"spacegroup": 13
}
]
}