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{
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{
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{
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"id": "mp-1208134",
"created_at": "2022-09-04T14:41:45.070150Z",
"structure_string": "Tl1 Cu2 H1 Se2 O10\n1.0\n3.117102 4.483755 0.000000\n-3.117102 4.483755 0.000000\n0.000000 3.908841 8.002025\nTl Cu H Se O\n1 2 1 2 10\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 H\n0.555851 0.555851 0.234016 Se\n0.444149 0.444149 0.765984 Se\n0.657543 0.206902 0.285183 O\n0.342457 0.793098 0.714817 O\n0.793098 0.342457 0.714817 O\n0.206902 0.657543 0.285183 O\n0.848744 0.848744 0.539511 O\n0.151256 0.151256 0.460489 O\n0.334547 0.334547 0.970391 O\n0.665453 0.665453 0.029609 O\n0.669021 0.669021 0.339445 O\n0.330979 0.330979 0.660555 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Tl",
"Cu",
"H",
"Se",
"O"
],
"chemical_system": "Cu-H-O-Se-Tl",
"density": 4.828419551060406,
"density_atomic": 0.07153147745798014,
"volume": 223.67775095095595,
"volume_molar": 8.418868131918003,
"formula_full": "Tl1 Cu2 H1 Se2 O10",
"formula_reduced": "TlCu2H(SeO5)2",
"formula_anonymous": "ABC2D2E10",
"energy": -86.77588344,
"energy_per_atom": -5.423492715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.90588344,
"band_gap": 0.5277999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.424000Z",
"spacegroup": 12
}
]
}