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{
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"structure_string": "Sb16 Se80 F96\n1.0\n-0.027365 0.000000 -13.741546\n0.000000 -16.681615 0.000000\n-19.321396 0.000000 6.734984\nSb Se F\n16 80 96\ndirect\n0.504387 0.925842 0.130637 Sb\n0.995613 0.425842 0.869363 Sb\n0.495613 0.074158 0.869363 Sb\n0.004387 0.574158 0.130637 Sb\n0.457201 0.401221 0.857102 Sb\n0.042799 0.901221 0.142898 Sb\n0.542799 0.598779 0.142898 Sb\n0.957201 0.098779 0.857102 Sb\n0.402570 0.924722 0.633222 Sb\n0.097430 0.424722 0.366778 Sb\n0.597429 0.075278 0.366778 Sb\n0.902571 0.575278 0.633222 Sb\n0.336796 0.595938 0.638735 Sb\n0.163204 0.095938 0.361265 Sb\n0.663204 0.404062 0.361265 Sb\n0.836796 0.904062 0.638735 Sb\n0.462004 0.259334 0.484266 Se\n0.037996 0.759334 0.515734 Se\n0.537996 0.740666 0.515734 Se\n0.962004 0.240666 0.484266 Se\n0.436976 0.387920 0.535085 Se\n0.063024 0.887920 0.464915 Se\n0.563024 0.612080 0.464915 Se\n0.936976 0.112080 0.535085 Se\n0.602286 0.427634 0.596228 Se\n0.897714 0.927634 0.403772 Se\n0.397714 0.572366 0.403772 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F\n0.551782 0.477997 0.325839 F\n0.948218 0.977997 0.674161 F\n",
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"nelements": 3,
"elements": [
"Sb",
"Se",
"F"
],
"chemical_system": "F-Sb-Se",
"density": 3.7798567691296645,
"density_atomic": 0.04331992271720436,
"volume": 4432.140870919602,
"volume_molar": 13.901550100430644,
"formula_full": "Sb16 Se80 F96",
"formula_reduced": "SbSe5F6",
"formula_anonymous": "AB5C6",
"energy": -834.67562436,
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"updated_at": "2021-11-28T01:36:11.651000Z",
"spacegroup": 14
},
{
"id": "mp-667742",
"created_at": "2022-09-04T14:40:27.221801Z",
"structure_string": "Sb16 Se80 F96\n1.0\n13.676927 0.000000 -4.678239\n0.000000 16.680643 0.000000\n-0.341633 0.000000 20.344991\nSb Se F\n16 80 96\ndirect\n0.484291 0.313870 0.033287 Sb\n0.608496 0.068996 0.371385 Sb\n0.515709 0.686130 0.966713 Sb\n0.108496 0.431004 0.371385 Sb\n0.891504 0.568996 0.628615 Sb\n0.391504 0.931004 0.628615 Sb\n0.663649 0.406422 0.366477 Sb\n0.984291 0.186130 0.033287 Sb\n0.534139 0.594029 0.148398 Sb\n0.034139 0.905971 0.148398 Sb\n0.965861 0.094029 0.851602 Sb\n0.336351 0.593578 0.633523 Sb\n0.015709 0.813870 0.966713 Sb\n0.465861 0.405971 0.851602 Sb\n0.836351 0.906422 0.633523 Sb\n0.163649 0.093578 0.366477 Sb\n0.464076 0.233884 0.156128 Se\n0.738024 0.815124 0.267820 Se\n0.724813 0.385512 0.095444 Se\n0.859980 0.617954 0.398729 Se\n0.372297 0.833817 0.292749 Se\n0.859372 0.734907 0.459672 Se\n0.463054 0.256500 0.482050 Se\n0.102664 0.673562 0.975549 Se\n0.828545 0.742346 0.935496 Se\n0.535924 0.766116 0.843872 Se\n0.867902 0.902267 0.291711 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"formula_full": "Sb16 Se80 F96",
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},
{
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"elements": [
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"density": 1.6058095267023924,
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"volume": 3976.454772459164,
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"formula_reduced": "SiO2",
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"updated_at": "2021-11-28T01:37:47.365000Z",
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},
{
"id": "mp-1199458",
"created_at": "2022-09-04T14:43:12.259160Z",
"structure_string": "Co12 B6 P24 H12 Pb24 Cl6 O108\n1.0\n-4.918416 -8.519084 0.000002\n4.918419 -8.519086 0.000007\n0.000017 -5.679404 30.763960\nCo B P H Pb Cl O\n12 6 24 12 24 6 108\ndirect\n0.813308 0.549695 0.339824 Co\n0.549671 0.297198 0.339822 Co\n0.297243 0.813299 0.339830 Co\n0.313309 0.797174 0.839824 Co\n0.797243 0.049631 0.839830 Co\n0.049671 0.313310 0.839822 Co\n0.186698 0.450340 0.660174 Co\n0.450341 0.702783 0.660177 Co\n0.702767 0.186694 0.660173 Co\n0.686697 0.202786 0.160175 Co\n0.202766 0.950364 0.160173 Co\n0.950341 0.686697 0.160177 Co\n0.249996 0.729546 0.250001 B\n0.729538 0.770467 0.249998 B\n0.770463 0.249999 0.250002 B\n0.749997 0.270455 0.750002 B\n0.270463 0.229536 0.750002 B\n0.229538 0.749996 0.749997 B\n0.927045 0.494375 0.439349 P\n0.494371 0.139239 0.439345 P\n0.139200 0.927056 0.439350 P\n0.427046 0.639224 0.939350 P\n0.639204 0.994391 0.939347 P\n0.994370 0.427045 0.939346 P\n0.072949 0.505613 0.560658 P\n0.505623 0.860764 0.560660 P\n0.860794 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0.238804 0.062916 Pb\n0.261206 0.529321 0.437050 Pb\n0.529268 0.772428 0.437083 Pb\n0.772360 0.261301 0.437037 Pb\n0.761236 0.272389 0.937044 Pb\n0.272372 0.029285 0.937043 Pb\n0.029274 0.761196 0.937084 Pb\n0.125978 0.125893 0.622255 Pb\n0.625979 0.625887 0.122255 Pb\n0.874017 0.874145 0.377754 Pb\n0.374017 0.374071 0.877753 Pb\n0.167511 0.167574 0.497346 Pb\n0.667508 0.667572 0.997346 Pb\n0.832471 0.832441 0.502660 Pb\n0.332473 0.332425 0.002660 Pb\n0.213099 0.213125 0.360682 Pb\n0.713099 0.713116 0.860682 Pb\n0.786864 0.786887 0.639323 Pb\n0.286864 0.286901 0.139323 Pb\n0.546133 0.546139 0.361630 Cl\n0.046132 0.046097 0.861631 Cl\n0.453868 0.453879 0.638374 Cl\n0.953868 0.953881 0.138375 Cl\n0.499998 0.500001 0.500003 Cl\n0.000000 0.999997 0.000003 Cl\n0.844646 0.466286 0.405311 O\n0.466292 0.283753 0.405306 O\n0.283731 0.844655 0.405311 O\n0.344654 0.783750 0.905311 O\n0.783733 0.966302 0.905310 O\n0.966293 0.344644 0.905307 O\n0.155370 0.533683 0.594691 O\n0.533698 0.716255 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O\n0.185892 0.547683 0.177240 O\n",
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"elements": [
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],
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"density": 5.436903124691487,
"density_atomic": 0.07447503137361615,
"volume": 2578.045238232941,
"volume_molar": 8.086120474107554,
"formula_full": "Co12 B6 P24 H12 Pb24 Cl6 O108",
"formula_reduced": "Co2BP4H2Pb4ClO18",
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"energy": -1353.65127195,
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"updated_at": "2021-11-28T01:36:09.402000Z",
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},
{
"id": "mp-729050",
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{
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}
]
}