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{
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{
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{
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{
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{
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"volume_molar": 8.836458818049287,
"formula_full": "Hg16 H36 C16 S12 O56 F36",
"formula_reduced": "Hg4H9C4S3O14F9",
"formula_anonymous": "A3B4C4D9E9F14",
"energy": -907.95206114,
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"band_gap": 3.0538,
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"updated_at": "2021-11-28T01:35:17.512000Z",
"spacegroup": 14
},
{
"id": "mp-1196633",
"created_at": "2022-09-04T14:39:23.869179Z",
"structure_string": "Hg1 H36 C14 S8 O12 F6\n1.0\n7.019827 0.000000 0.000000\n0.002969 12.539527 0.000000\n0.000552 6.263776 10.872222\nHg H C S O F\n1 36 14 8 12 6\ndirect\n0.000000 0.000000 0.000000 Hg\n0.539621 0.678263 0.405254 H\n0.539547 0.405319 0.916565 H\n0.539659 0.916433 0.678182 H\n0.460379 0.321737 0.594746 H\n0.460453 0.594681 0.083435 H\n0.460341 0.083567 0.321818 H\n0.574659 0.622762 0.298682 H\n0.574612 0.298806 0.078417 H\n0.574547 0.078452 0.622871 H\n0.425341 0.377238 0.701318 H\n0.425388 0.701194 0.921583 H\n0.425453 0.921548 0.377129 H\n0.452811 0.766976 0.250389 H\n0.452871 0.250318 0.982639 H\n0.452858 0.982740 0.766956 H\n0.547189 0.233024 0.749611 H\n0.547129 0.749682 0.017361 H\n0.547142 0.017260 0.233044 H\n0.914927 0.640635 0.455343 H\n0.914927 0.455420 0.904097 H\n0.915007 0.903973 0.640511 H\n0.085073 0.359365 0.544657 H\n0.085073 0.544580 0.095903 H\n0.084993 0.096027 0.359489 H\n0.088059 0.698647 0.332738 H\n0.088055 0.332663 0.968596 H\n0.088073 0.968611 0.698655 H\n0.911941 0.301353 0.667262 H\n0.911945 0.667337 0.031404 H\n0.911927 0.031389 0.301345 H\n0.916178 0.585543 0.346297 H\n0.916127 0.346422 0.068011 H\n0.916106 0.068049 0.585659 H\n0.083822 0.414457 0.653703 H\n0.083873 0.653578 0.931989 H\n0.083894 0.931951 0.414341 H\n0.626496 0.333407 0.333343 C\n0.373504 0.666593 0.666657 C\n0.565364 0.704455 0.308972 C\n0.565363 0.308993 0.986545 C\n0.565371 0.986548 0.704459 C\n0.434636 0.295545 0.691028 C\n0.434637 0.691007 0.013455 C\n0.434629 0.013452 0.295541 C\n0.942510 0.664188 0.359861 C\n0.942522 0.359886 0.975916 C\n0.942529 0.975910 0.664179 C\n0.057490 0.335812 0.640139 C\n0.057478 0.640114 0.024084 C\n0.057471 0.024090 0.335821 C\n0.785289 0.788504 0.263316 S\n0.785322 0.263221 0.948203 S\n0.785333 0.948245 0.788477 S\n0.214711 0.211496 0.736684 S\n0.214678 0.736779 0.051797 S\n0.214667 0.051755 0.211523 S\n0.358603 0.333603 0.333274 S\n0.641397 0.666397 0.666726 S\n0.819148 0.814518 0.130956 O\n0.819210 0.130820 0.054523 O\n0.819127 0.054594 0.814648 O\n0.180852 0.185482 0.869044 O\n0.180790 0.869180 0.945477 O\n0.180873 0.945406 0.185352 O\n0.312888 0.449342 0.328750 O\n0.312995 0.328804 0.222122 O\n0.313063 0.222287 0.449071 O\n0.687112 0.550658 0.671250 O\n0.687005 0.671196 0.777878 O\n0.686937 0.777713 0.550929 O\n0.698496 0.337146 0.432541 F\n0.698579 0.432572 0.230519 F\n0.698348 0.230401 0.336991 F\n0.301504 0.662854 0.567459 F\n0.301421 0.567428 0.769481 F\n0.301652 0.769599 0.663009 F\n",
"nsites": 77,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O-S",
"density": 1.6787543440753199,
"density_atomic": 0.08045718790722858,
"volume": 957.0307141331498,
"volume_molar": 7.484900872926168,
"formula_full": "Hg1 H36 C14 S8 O12 F6",
"formula_reduced": "HgH36C14S8(O2F)6",
"formula_anonymous": "AB6C8D12E14F36",
"energy": -406.24543999,
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"energy_uncorrected": -395.22943999,
"band_gap": 2.7103,
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"total_magnetization": 0.1356473,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.377000Z",
"spacegroup": 147
}
]
}