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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:21.915600Z",
"structure_string": "Re8 C12 Cl12 O24\n1.0\n7.516585 0.000000 0.000000\n0.000000 11.232003 0.000000\n0.000000 0.000000 13.284037\nRe C Cl O\n8 12 12 24\ndirect\n0.001416 0.289591 0.313172 Re\n0.501416 0.710409 0.686828 Re\n0.501416 0.789591 0.186828 Re\n0.001416 0.210409 0.813172 Re\n0.170798 0.142867 0.246030 Re\n0.670798 0.857133 0.753970 Re\n0.670798 0.642867 0.253970 Re\n0.170798 0.357133 0.746030 Re\n0.363604 0.290500 0.382699 C\n0.863604 0.709500 0.617301 C\n0.863604 0.790500 0.117301 C\n0.363604 0.209500 0.882699 C\n0.812814 0.147353 0.170159 C\n0.312814 0.852647 0.829841 C\n0.312814 0.647353 0.329841 C\n0.812814 0.352647 0.670159 C\n0.186715 0.362586 0.132121 C\n0.686715 0.637414 0.867879 C\n0.686715 0.862586 0.367879 C\n0.186715 0.137414 0.632121 C\n0.353232 0.996038 0.127041 Cl\n0.853232 0.003962 0.872959 Cl\n0.853232 0.496038 0.372959 Cl\n0.353232 0.503962 0.627041 Cl\n0.878441 0.200256 0.449436 Cl\n0.378441 0.799744 0.550564 Cl\n0.378441 0.700256 0.050564 Cl\n0.878441 0.299744 0.949436 Cl\n0.127935 0.993188 0.357120 Cl\n0.627935 0.006812 0.642880 Cl\n0.627935 0.493188 0.142880 Cl\n0.127935 0.506812 0.857120 Cl\n0.392299 0.204607 0.324479 O\n0.892299 0.795393 0.675521 O\n0.892299 0.704607 0.175521 O\n0.392299 0.295393 0.824479 O\n0.081503 0.406027 0.195811 O\n0.581503 0.593973 0.804189 O\n0.581503 0.906027 0.304189 O\n0.081503 0.093973 0.695811 O\n0.953208 0.090430 0.156532 O\n0.453208 0.909570 0.843468 O\n0.453208 0.590430 0.343468 O\n0.953208 0.409570 0.656532 O\n0.786514 0.237573 0.223279 O\n0.286514 0.762427 0.776721 O\n0.286514 0.737573 0.276721 O\n0.786514 0.262427 0.723279 O\n0.251736 0.259795 0.128346 O\n0.751736 0.740205 0.871654 O\n0.751736 0.759795 0.371654 O\n0.251736 0.240205 0.628346 O\n0.224485 0.349745 0.393461 O\n0.724485 0.650255 0.606539 O\n0.724485 0.849745 0.106539 O\n0.224485 0.150255 0.893461 O\n",
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{
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"id": "mp-680277",
"created_at": "2022-09-04T14:48:26.516643Z",
"structure_string": "Re4 C18 S6 O16\n1.0\n7.239620 0.000000 0.000000\n2.204387 8.402639 0.000000\n2.584497 0.931370 13.866479\nRe C S O\n4 18 6 16\ndirect\n0.816232 0.184452 0.948144 Re\n0.106874 0.675055 0.643134 Re\n0.893126 0.324945 0.356866 Re\n0.183768 0.815548 0.051856 Re\n0.718267 0.521845 0.404955 C\n0.880154 0.576791 0.668438 C\n0.614984 0.222672 0.868335 C\n0.631848 0.154429 0.069098 C\n0.013629 0.206369 0.830761 C\n0.317027 0.796190 0.621787 C\n0.986371 0.793631 0.169239 C\n0.119846 0.423209 0.331562 C\n0.385016 0.777328 0.131665 C\n0.013106 0.191496 0.164008 C\n0.753819 0.412320 0.959205 C\n0.682973 0.203810 0.378213 C\n0.368152 0.845571 0.930902 C\n0.986894 0.808504 0.835992 C\n0.962328 0.240199 0.481594 C\n0.281733 0.478155 0.595045 C\n0.037672 0.759801 0.518406 C\n0.246181 0.587680 0.040795 C\n0.860716 0.373003 0.180321 S\n0.908412 0.880801 0.951481 S\n0.091588 0.119199 0.048519 S\n0.139284 0.626997 0.819679 S\n0.096037 0.091765 0.263042 S\n0.903963 0.908235 0.736958 S\n0.254861 0.476613 0.315750 O\n0.745139 0.523387 0.684250 O\n0.125122 0.223537 0.763129 O\n0.491154 0.257166 0.822142 O\n0.014944 0.183503 0.553513 O\n0.574543 0.123643 0.393727 O\n0.384329 0.360174 0.566155 O\n0.530925 0.135567 0.140684 O\n0.615671 0.639826 0.433845 O\n0.985056 0.816497 0.446487 O\n0.425457 0.876357 0.606273 O\n0.874878 0.776463 0.236871 O\n0.508846 0.742834 0.177858 O\n0.709307 0.550596 0.962446 O\n0.290693 0.449404 0.037554 O\n0.469075 0.864433 0.859316 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Re",
"C",
"S",
"O"
],
"chemical_system": "C-O-Re-S",
"density": 2.7745081052600833,
"density_atomic": 0.052162092097145764,
"volume": 843.5244490971561,
"volume_molar": 11.545052197646656,
"formula_full": "Re4 C18 S6 O16",
"formula_reduced": "Re2C9S3O8",
"formula_anonymous": "A2B3C8D9",
"energy": -359.94051876,
"energy_per_atom": -8.180466335454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.93051876,
"band_gap": 2.2827,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.786000Z",
"spacegroup": 2
}
]
}