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{
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"created_at": "2022-09-04T14:40:32.869956Z",
"structure_string": "Tl2 P2 C8 S8 N16 O8\n1.0\n7.223245 -7.484147 0.000000\n7.223245 7.484147 0.000000\n0.000000 0.000000 8.013361\nTl P C S N O\n2 2 8 8 16 8\ndirect\n0.500000 0.500000 0.250000 Tl\n0.500000 0.500000 0.750000 Tl\n0.000000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.614358 0.824054 0.000000 C\n0.385642 0.175946 0.000000 C\n0.175946 0.385642 0.500000 C\n0.824054 0.614358 0.500000 C\n0.822458 0.400610 0.000000 C\n0.177542 0.599390 0.000000 C\n0.599390 0.177542 0.500000 C\n0.400610 0.822458 0.500000 C\n0.283424 0.461577 0.000000 S\n0.716576 0.538423 0.000000 S\n0.538423 0.716576 0.500000 S\n0.461577 0.283424 0.500000 S\n0.470123 0.718132 0.000000 S\n0.529877 0.281868 0.000000 S\n0.281868 0.529877 0.500000 S\n0.718132 0.470123 0.500000 S\n0.853837 0.362671 0.149525 N\n0.146163 0.637329 0.850475 N\n0.146163 0.637329 0.149525 N\n0.637329 0.146163 0.350475 N\n0.853837 0.362671 0.850475 N\n0.362671 0.853837 0.649525 N\n0.362671 0.853837 0.350475 N\n0.637329 0.146163 0.649525 N\n0.144357 0.344297 0.350941 N\n0.855643 0.655703 0.649059 N\n0.855643 0.655703 0.350941 N\n0.655703 0.855643 0.149059 N\n0.144357 0.344297 0.649059 N\n0.344297 0.144357 0.850941 N\n0.344297 0.144357 0.149059 N\n0.655703 0.855643 0.850941 N\n0.993284 0.114583 0.125569 O\n0.006716 0.885417 0.874431 O\n0.006716 0.885417 0.125569 O\n0.885417 0.006716 0.374431 O\n0.993284 0.114583 0.874431 O\n0.114583 0.993284 0.625569 O\n0.114583 0.993284 0.374431 O\n0.885417 0.006716 0.625569 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Tl",
"P",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-N-O-P-S-Tl",
"density": 2.2528049920865634,
"density_atomic": 0.050784749901647316,
"volume": 866.4018250599431,
"volume_molar": 11.858167602799709,
"formula_full": "Tl2 P2 C8 S8 N16 O8",
"formula_reduced": "TlPC4S4(N2O)4",
"formula_anonymous": "ABC4D4E4F8",
"energy": -264.94282861,
"energy_per_atom": -6.021427922954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.64682861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9731352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.986000Z",
"spacegroup": 66
}
]
}