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{
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{
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{
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{
"id": "mp-23404",
"created_at": "2022-09-04T14:42:27.978604Z",
"structure_string": "Tl4 Br4 O16\n1.0\n6.271966 0.000000 0.000000\n0.000000 7.893893 0.000000\n0.000000 0.000000 9.392518\nTl Br O\n4 4 16\ndirect\n0.250000 0.333116 0.675806 Tl\n0.750000 0.666884 0.324194 Tl\n0.750000 0.833116 0.824194 Tl\n0.250000 0.166884 0.175806 Tl\n0.250000 0.814784 0.574496 Br\n0.750000 0.185216 0.425504 Br\n0.750000 0.314784 0.925504 Br\n0.250000 0.685216 0.074496 Br\n0.535460 0.308318 0.417670 O\n0.035460 0.691682 0.582330 O\n0.464540 0.808318 0.082330 O\n0.964540 0.191682 0.917670 O\n0.464540 0.691682 0.582330 O\n0.964540 0.308318 0.417670 O\n0.535460 0.191682 0.917670 O\n0.035460 0.808318 0.082330 O\n0.250000 0.556128 0.212939 O\n0.750000 0.443872 0.787061 O\n0.750000 0.056128 0.287061 O\n0.250000 0.943872 0.712939 O\n0.250000 0.577427 0.924398 O\n0.750000 0.422573 0.075602 O\n0.750000 0.077427 0.575602 O\n0.250000 0.922573 0.424398 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tl",
"Br",
"O"
],
"chemical_system": "Br-O-Tl",
"density": 4.974698536701701,
"density_atomic": 0.0516100494226479,
"volume": 465.02571240453307,
"volume_molar": 11.668542904664067,
"formula_full": "Tl4 Br4 O16",
"formula_reduced": "TlBrO4",
"formula_anonymous": "ABC4",
"energy": -106.94539858,
"energy_per_atom": -4.456058274166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.95339858,
"band_gap": 3.0289,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045022,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.893000Z",
"spacegroup": 62
}
]
}