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{
"id": "mp-1205478",
"created_at": "2022-09-04T14:43:13.914342Z",
"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 Se\n0.102286 0.072366 0.596228 Se\n0.614520 0.388084 0.711191 Se\n0.885480 0.888084 0.288809 Se\n0.385480 0.611916 0.288809 Se\n0.114520 0.111916 0.711191 Se\n0.735009 0.287190 0.735604 Se\n0.764991 0.787190 0.264396 Se\n0.264991 0.712810 0.264396 Se\n0.235009 0.212810 0.735604 Se\n0.634266 0.162398 0.709862 Se\n0.865734 0.662398 0.290138 Se\n0.365734 0.837602 0.290138 Se\n0.134266 0.337602 0.709862 Se\n0.454899 0.217302 0.660749 Se\n0.045101 0.717302 0.339251 Se\n0.545101 0.782698 0.339251 Se\n0.954899 0.282698 0.660749 Se\n0.401842 0.160824 0.554095 Se\n0.098158 0.660824 0.445905 Se\n0.598158 0.839176 0.445905 Se\n0.901842 0.339176 0.554095 Se\n0.648252 0.237014 0.543022 Se\n0.851748 0.737014 0.456978 Se\n0.351748 0.762986 0.456978 Se\n0.148252 0.262986 0.543022 Se\n0.649648 0.118576 0.599471 Se\n0.850352 0.618576 0.400529 Se\n0.350352 0.881424 0.400529 Se\n0.149648 0.381424 0.599471 Se\n0.277092 0.257924 0.979627 Se\n0.222908 0.757924 0.020373 Se\n0.722908 0.742076 0.020373 Se\n0.777092 0.242076 0.979627 Se\n0.355214 0.384883 0.033100 Se\n0.144786 0.884883 0.966900 Se\n0.644786 0.615117 0.966900 Se\n0.855214 0.115117 0.033100 Se\n0.253328 0.422513 0.097130 Se\n0.246672 0.922513 0.902870 Se\n0.746672 0.577487 0.902870 Se\n0.753328 0.077487 0.097130 Se\n0.352555 0.377394 0.210472 Se\n0.147445 0.877394 0.789528 Se\n0.647445 0.622606 0.789528 Se\n0.852555 0.122606 0.210472 Se\n0.249107 0.279906 0.232514 Se\n0.250893 0.779906 0.767486 Se\n0.750893 0.720094 0.767486 Se\n0.749107 0.220094 0.232514 Se\n0.316154 0.152736 0.202045 Se\n0.183846 0.652736 0.797955 Se\n0.683846 0.847264 0.797955 Se\n0.816154 0.347264 0.202045 Se\n0.190425 0.116408 0.090001 Se\n0.309575 0.616408 0.909999 Se\n0.809575 0.883592 0.909999 Se\n0.690425 0.383592 0.090001 Se\n0.145952 0.238121 0.036633 Se\n0.354048 0.738121 0.963367 Se\n0.854048 0.761879 0.963367 Se\n0.645952 0.261879 0.036633 Se\n0.401556 0.155628 0.047418 Se\n0.098444 0.655628 0.952582 Se\n0.598444 0.844372 0.952582 Se\n0.901556 0.344372 0.047418 Se\n0.451425 0.205961 0.156465 Se\n0.048575 0.705961 0.843535 Se\n0.548575 0.794039 0.843535 Se\n0.951425 0.294039 0.156465 Se\n0.402456 0.983003 0.157734 F\n0.097544 0.483003 0.842266 F\n0.597544 0.016997 0.842266 F\n0.902456 0.516997 0.157734 F\n0.418681 0.933230 0.034879 F\n0.081319 0.433230 0.965121 F\n0.581319 0.066770 0.965121 F\n0.918681 0.566770 0.034879 F\n0.437160 0.826458 0.137152 F\n0.062840 0.326458 0.862848 F\n0.562840 0.173542 0.862848 F\n0.937160 0.673542 0.137152 F\n0.566779 0.027318 0.122728 F\n0.933221 0.527318 0.877272 F\n0.433221 0.972682 0.877272 F\n0.066779 0.472682 0.122728 F\n0.592035 0.912572 0.224449 F\n0.907965 0.412572 0.775551 F\n0.407965 0.087428 0.775551 F\n0.092035 0.587428 0.224449 F\n0.607272 0.873304 0.100463 F\n0.892728 0.373304 0.899537 F\n0.392728 0.126696 0.899537 F\n0.107272 0.626696 0.100463 F\n0.584271 0.348691 0.863344 F\n0.915729 0.848691 0.136656 F\n0.415729 0.651309 0.136656 F\n0.084271 0.151309 0.863344 F\n0.520560 0.447892 0.947427 F\n0.979440 0.947892 0.052573 F\n0.479440 0.552108 0.052573 F\n0.020560 0.052108 0.947427 F\n0.392535 0.351256 0.768162 F\n0.107465 0.851256 0.231838 F\n0.607465 0.648744 0.231838 F\n0.892535 0.148744 0.768162 F\n0.329535 0.454360 0.848663 F\n0.170465 0.954360 0.151337 F\n0.670465 0.545640 0.151337 F\n0.829535 0.045640 0.848663 F\n0.501170 0.492073 0.816955 F\n0.998830 0.992073 0.183045 F\n0.498830 0.507927 0.183045 F\n0.001170 0.007927 0.816955 F\n0.413690 0.312351 0.901401 F\n0.086310 0.812351 0.098599 F\n0.586310 0.687649 0.098599 F\n0.913690 0.187649 0.901401 F\n0.490098 0.831609 0.652187 F\n0.009902 0.331609 0.347813 F\n0.509902 0.168391 0.347813 F\n0.990098 0.668391 0.652187 F\n0.518458 0.989821 0.682362 F\n0.981542 0.489821 0.317638 F\n0.481542 0.010179 0.317638 F\n0.018458 0.510179 0.682362 F\n0.317890 0.020202 0.615703 F\n0.182110 0.520202 0.384297 F\n0.682110 0.979798 0.384297 F\n0.817890 0.479798 0.615703 F\n0.284317 0.862704 0.581089 F\n0.215683 0.362704 0.418911 F\n0.715683 0.137296 0.418911 F\n0.784317 0.637296 0.581089 F\n0.370602 0.902856 0.716136 F\n0.129398 0.402856 0.283864 F\n0.629398 0.097144 0.283864 F\n0.870602 0.597144 0.716136 F\n0.433409 0.943005 0.549156 F\n0.066591 0.443005 0.450844 F\n0.566591 0.056995 0.450844 F\n0.933409 0.556995 0.549156 F\n0.388785 0.662012 0.719859 F\n0.111215 0.162012 0.280141 F\n0.611215 0.337988 0.280141 F\n0.888785 0.837988 0.719859 F\n0.282305 0.530373 0.557363 F\n0.217695 0.030373 0.442637 F\n0.717695 0.469627 0.442637 F\n0.782305 0.969627 0.557363 F\n0.417946 0.653521 0.592884 F\n0.082054 0.153521 0.407116 F\n0.582054 0.346479 0.407116 F\n0.917946 0.846479 0.592884 F\n0.226251 0.671324 0.600574 F\n0.273749 0.171324 0.399426 F\n0.773749 0.328676 0.399426 F\n0.726251 0.828676 0.600574 F\n0.254371 0.538307 0.682693 F\n0.245629 0.038307 0.317307 F\n0.745629 0.461693 0.317307 F\n0.754371 0.961693 0.682693 F\n0.448219 0.522003 0.674161 F\n0.051782 0.022003 0.325839 F\n0.551782 0.477997 0.325839 F\n0.948218 0.977997 0.674161 F\n",
"nsites": 192,
"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,
"energy_per_atom": -4.347268876875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -790.3236243599999,
"band_gap": 1.4677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0182116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.651000Z",
"spacegroup": 14
},
{
"id": "mp-707055",
"created_at": "2022-09-04T14:40:59.942291Z",
"structure_string": "Na16 Ge8 H96 S16 O56\n1.0\n10.807876 0.000000 0.000000\n0.000000 13.933735 0.000000\n0.000000 0.000000 14.132379\nNa Ge H S O\n16 8 96 16 56\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.499158 0.513637 0.876590 Na\n0.000842 0.986363 0.376590 Na\n0.999158 0.986363 0.123410 Na\n0.500842 0.513637 0.623410 Na\n0.500842 0.486363 0.123410 Na\n0.999158 0.013637 0.623410 Na\n0.000842 0.013637 0.876590 Na\n0.499158 0.486363 0.376590 Na\n0.000000 0.448274 0.750000 Na\n0.500000 0.051726 0.250000 Na\n0.000000 0.551726 0.250000 Na\n0.500000 0.948274 0.750000 Na\n0.188375 0.647976 0.855849 Ge\n0.311625 0.852024 0.355849 Ge\n0.688375 0.852024 0.144151 Ge\n0.811625 0.647976 0.644151 Ge\n0.811625 0.352024 0.144151 Ge\n0.688375 0.147976 0.644151 Ge\n0.311625 0.147976 0.855849 Ge\n0.188375 0.352024 0.355849 Ge\n0.967241 0.631326 0.842406 H\n0.532759 0.868674 0.342406 H\n0.467241 0.868674 0.157594 H\n0.032759 0.631326 0.657594 H\n0.032759 0.368674 0.157594 H\n0.467241 0.131326 0.657594 H\n0.532759 0.131326 0.842406 H\n0.967241 0.368674 0.342406 H\n0.258571 0.491162 0.819251 H\n0.241429 0.008838 0.319251 H\n0.758571 0.008838 0.180749 H\n0.741429 0.491162 0.680749 H\n0.741429 0.508838 0.180749 H\n0.758571 0.991162 0.680749 H\n0.241429 0.991162 0.819251 H\n0.258571 0.508838 0.319251 H\n0.549465 0.819871 0.927695 H\n0.950535 0.680129 0.427695 H\n0.049465 0.680129 0.072305 H\n0.450535 0.819871 0.572305 H\n0.450535 0.180129 0.072305 H\n0.049465 0.319871 0.572305 H\n0.950535 0.319871 0.927695 H\n0.549465 0.180129 0.427695 H\n0.404564 0.819514 0.918137 H\n0.095436 0.680486 0.418137 H\n0.904564 0.680486 0.081863 H\n0.595436 0.819514 0.581863 H\n0.595436 0.180486 0.081863 H\n0.904564 0.319514 0.581863 H\n0.095436 0.319514 0.918137 H\n0.404564 0.180486 0.418137 H\n0.554506 0.664554 0.023741 H\n0.945494 0.835446 0.523741 H\n0.054506 0.835446 0.976259 H\n0.445494 0.664554 0.476259 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S\n0.287733 0.207474 0.714135 S\n0.212267 0.292526 0.214135 S\n0.224302 0.736737 0.979699 S\n0.275698 0.763263 0.479699 S\n0.724302 0.763263 0.020301 S\n0.775698 0.736737 0.520301 S\n0.775698 0.263263 0.020301 S\n0.724302 0.236737 0.520301 S\n0.275698 0.236737 0.979699 S\n0.224302 0.263263 0.479699 S\n0.035648 0.588967 0.863135 O\n0.464352 0.911033 0.363135 O\n0.535648 0.911033 0.136865 O\n0.964352 0.588967 0.636865 O\n0.964352 0.411033 0.136865 O\n0.535648 0.088967 0.636865 O\n0.464352 0.088967 0.863135 O\n0.035648 0.411033 0.363135 O\n0.278857 0.535982 0.872545 O\n0.221143 0.964018 0.372545 O\n0.778857 0.964018 0.127455 O\n0.721143 0.535982 0.627455 O\n0.721143 0.464018 0.127455 O\n0.778857 0.035982 0.627455 O\n0.221143 0.035982 0.872545 O\n0.278857 0.464018 0.372545 O\n0.479214 0.856708 0.901293 O\n0.020786 0.643292 0.401293 O\n0.979214 0.643292 0.098707 O\n0.520786 0.856708 0.598707 O\n0.520786 0.143292 0.098707 O\n0.979214 0.356708 0.598707 O\n0.020786 0.356708 0.901293 O\n0.479214 0.143292 0.401293 O\n0.488356 0.616200 0.013910 O\n0.011644 0.883800 0.513910 O\n0.988356 0.883800 0.986090 O\n0.511644 0.616200 0.486090 O\n0.511644 0.383800 0.986090 O\n0.988356 0.116200 0.486090 O\n0.011644 0.116200 0.013910 O\n0.488356 0.383800 0.513910 O\n0.209297 0.426514 0.721243 O\n0.290703 0.073486 0.221243 O\n0.709297 0.073486 0.278757 O\n0.790703 0.426514 0.778757 O\n0.790703 0.573486 0.278757 O\n0.709297 0.926514 0.778757 O\n0.290703 0.926514 0.721243 O\n0.209297 0.573486 0.221243 O\n0.243654 0.478629 0.055859 O\n0.256346 0.021371 0.555859 O\n0.743654 0.021371 0.944141 O\n0.756346 0.478629 0.444141 O\n0.756346 0.521371 0.944141 O\n0.743654 0.978629 0.444141 O\n0.256346 0.978629 0.055859 O\n0.243654 0.521371 0.555859 O\n0.500000 0.628596 0.750000 O\n0.000000 0.871404 0.250000 O\n0.500000 0.371404 0.250000 O\n0.000000 0.128596 0.750000 O\n0.000000 0.892039 0.750000 O\n0.500000 0.607961 0.250000 O\n0.000000 0.107961 0.250000 O\n0.500000 0.392039 0.750000 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Na",
"Ge",
"H",
"S",
"O"
],
"chemical_system": "Ge-H-Na-O-S",
"density": 1.9152644971826174,
"density_atomic": 0.09021485449569872,
"volume": 2128.2526150851822,
"volume_molar": 6.675331677542222,
"formula_full": "Na16 Ge8 H96 S16 O56",
"formula_reduced": "Na2GeH12S2O7",
"formula_anonymous": "AB2C2D7E12",
"energy": -979.02544849,
"energy_per_atom": -5.099090877552084,
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"energy_uncorrected": -932.5054484900002,
"band_gap": 3.0947,
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"updated_at": "2021-11-28T01:34:59.254000Z",
"spacegroup": 60
},
{
"id": "mp-600054",
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}