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"id": "mp-1214681",
"created_at": "2022-09-04T14:45:58.582721Z",
"structure_string": "C40 S4 Cl48 O12\n1.0\n8.986281 0.000000 0.000000\n0.000000 14.845331 0.000000\n0.000000 6.339304 15.943973\nC S Cl O\n40 4 48 12\ndirect\n0.131711 0.809823 0.622125 C\n0.868289 0.190177 0.377875 C\n0.631711 0.190177 0.877875 C\n0.368289 0.809823 0.122125 C\n0.129449 0.699650 0.683052 C\n0.870551 0.300350 0.316948 C\n0.629449 0.300350 0.816948 C\n0.370551 0.699650 0.183052 C\n0.248280 0.697877 0.753007 C\n0.751720 0.302123 0.246993 C\n0.748280 0.302123 0.746993 C\n0.251720 0.697877 0.253007 C\n0.149751 0.823842 0.761876 C\n0.850249 0.176158 0.238124 C\n0.649751 0.176158 0.738124 C\n0.350249 0.823842 0.261876 C\n0.992188 0.673885 0.818920 C\n0.007812 0.326115 0.181080 C\n0.492188 0.326115 0.681080 C\n0.507812 0.673885 0.318920 C\n0.978478 0.715897 0.722528 C\n0.021522 0.284103 0.277472 C\n0.478478 0.284103 0.777472 C\n0.521522 0.715897 0.222528 C\n0.286533 0.851466 0.626523 C\n0.713467 0.148534 0.373477 C\n0.786533 0.148534 0.873477 C\n0.213467 0.851466 0.126523 C\n0.030437 0.825472 0.691397 C\n0.969563 0.174528 0.308603 C\n0.530437 0.174528 0.808603 C\n0.469563 0.825472 0.191397 C\n0.148534 0.714154 0.822600 C\n0.851466 0.285846 0.177400 C\n0.648534 0.285846 0.677400 C\n0.351466 0.714154 0.322600 C\n0.301450 0.807377 0.722244 C\n0.698550 0.192623 0.277756 C\n0.801450 0.192623 0.777756 C\n0.198550 0.807377 0.222244 C\n0.308572 0.298702 0.560259 S\n0.691428 0.701298 0.439741 S\n0.808572 0.701298 0.939741 S\n0.191428 0.298702 0.060259 S\n0.230023 0.685573 0.920223 Cl\n0.769977 0.314427 0.079777 Cl\n0.730023 0.314427 0.579777 Cl\n0.269977 0.685573 0.420223 Cl\n0.145105 0.396493 0.552615 Cl\n0.854895 0.603507 0.447385 Cl\n0.645105 0.603507 0.947385 Cl\n0.354895 0.396493 0.052615 Cl\n0.142323 0.608515 0.642951 Cl\n0.857677 0.391485 0.357049 Cl\n0.642323 0.391485 0.857049 Cl\n0.357677 0.608515 0.142951 Cl\n0.287723 0.979690 0.587554 Cl\n0.712277 0.020310 0.412446 Cl\n0.787723 0.020310 0.912446 Cl\n0.212277 0.979690 0.087554 Cl\n0.482484 0.452871 0.635604 Cl\n0.517516 0.547129 0.364396 Cl\n0.982484 0.547129 0.864396 Cl\n0.017516 0.452871 0.135604 Cl\n0.056270 0.838598 0.523168 Cl\n0.943730 0.161402 0.476832 Cl\n0.556270 0.161402 0.976832 Cl\n0.443730 0.838598 0.023168 Cl\n0.377026 0.604727 0.781259 Cl\n0.622974 0.395273 0.218741 Cl\n0.877026 0.395273 0.718741 Cl\n0.122974 0.604727 0.281259 Cl\n0.814368 0.689721 0.682350 Cl\n0.185632 0.310279 0.317650 Cl\n0.314368 0.310279 0.817650 Cl\n0.685632 0.689721 0.182350 Cl\n0.899374 0.916894 0.662988 Cl\n0.100626 0.083106 0.337012 Cl\n0.399374 0.083106 0.837012 Cl\n0.600626 0.916894 0.162988 Cl\n0.423660 0.807351 0.575547 Cl\n0.576340 0.192649 0.424453 Cl\n0.923660 0.192649 0.924453 Cl\n0.076340 0.807351 0.075547 Cl\n0.132626 0.912867 0.803784 Cl\n0.867374 0.087133 0.196216 Cl\n0.632626 0.087133 0.696216 Cl\n0.367374 0.912867 0.303784 Cl\n0.465254 0.832201 0.763680 Cl\n0.534746 0.167799 0.236320 Cl\n0.965254 0.167799 0.736320 Cl\n0.034746 0.832201 0.263680 Cl\n0.236677 0.210073 0.568527 O\n0.763323 0.789927 0.431473 O\n0.736677 0.789927 0.931473 O\n0.263323 0.210073 0.068527 O\n0.913864 0.654592 0.004551 O\n0.086136 0.345408 0.995449 O\n0.413864 0.345408 0.495449 O\n0.586136 0.654592 0.504551 O\n0.375889 0.277041 0.653075 O\n0.624111 0.722959 0.346925 O\n0.875889 0.722959 0.846925 O\n0.124111 0.277041 0.153075 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-S",
"density": 1.953636238517377,
"density_atomic": 0.04889527678635741,
"volume": 2126.9948108570215,
"volume_molar": 12.316405910356309,
"formula_full": "C40 S4 Cl48 O12",
"formula_reduced": "C10S(Cl4O)3",
"formula_anonymous": "AB3C10D12",
"energy": -586.91113138,
"energy_per_atom": -5.643376263269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.19513138,
"band_gap": 3.3273,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.566000Z",
"spacegroup": 14
}
]
}