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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 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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 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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",
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"elements": [
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"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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"band_gap": 1.4677,
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"updated_at": "2021-11-28T01:36:11.651000Z",
"spacegroup": 14
},
{
"id": "mp-1200748",
"created_at": "2022-09-04T14:43:15.617491Z",
"structure_string": "Cs4 Mo14 O44\n1.0\n2.837276 11.031901 0.000000\n-2.837276 11.031901 0.000000\n0.000000 10.537430 16.321692\nCs Mo O\n4 14 44\ndirect\n0.811428 0.497218 0.823703 Cs\n0.502782 0.188572 0.676297 Cs\n0.188572 0.502782 0.176297 Cs\n0.497218 0.811428 0.323703 Cs\n0.614892 0.385108 0.750000 Mo\n0.385108 0.614892 0.250000 Mo\n0.997588 0.623334 0.526612 Mo\n0.376666 0.002412 0.973388 Mo\n0.002412 0.376666 0.473388 Mo\n0.623334 0.997588 0.026612 Mo\n0.213868 0.714644 0.906008 Mo\n0.285356 0.786132 0.593992 Mo\n0.786132 0.285356 0.093992 Mo\n0.714644 0.213868 0.406008 Mo\n0.979181 0.695249 0.863129 Mo\n0.304751 0.020819 0.636871 Mo\n0.020819 0.304751 0.136871 Mo\n0.695249 0.979181 0.363129 Mo\n0.998825 0.949757 0.641712 O\n0.050243 0.001175 0.858288 O\n0.001175 0.050243 0.358288 O\n0.949757 0.998825 0.141712 O\n0.530962 0.502424 0.834652 O\n0.497576 0.469038 0.665348 O\n0.469038 0.497576 0.165348 O\n0.502424 0.530962 0.334652 O\n0.709858 0.549616 0.520620 O\n0.450384 0.290142 0.979380 O\n0.290142 0.450384 0.479380 O\n0.549616 0.709858 0.020620 O\n0.943164 0.796753 0.956718 O\n0.203247 0.056836 0.543282 O\n0.056836 0.203247 0.043282 O\n0.796753 0.943164 0.456718 O\n0.929908 0.720841 0.782337 O\n0.279159 0.070092 0.717663 O\n0.070092 0.279159 0.217663 O\n0.720841 0.929908 0.282337 O\n0.960986 0.654173 0.617374 O\n0.345827 0.039014 0.882626 O\n0.039014 0.345827 0.382626 O\n0.654173 0.960986 0.117374 O\n0.223951 0.625258 0.820791 O\n0.374742 0.776049 0.679209 O\n0.776049 0.374742 0.179209 O\n0.625258 0.223951 0.320791 O\n0.261705 0.670590 0.992891 O\n0.329410 0.738295 0.507109 O\n0.738295 0.329410 0.007109 O\n0.670590 0.261705 0.492891 O\n0.878965 0.269944 0.697423 O\n0.730056 0.121035 0.802577 O\n0.121035 0.730056 0.302577 O\n0.269944 0.878965 0.197423 O\n0.141204 0.408010 0.918808 O\n0.591990 0.858796 0.581192 O\n0.858796 0.591990 0.081192 O\n0.408010 0.141204 0.418808 O\n0.082994 0.356108 0.566344 O\n0.643892 0.917006 0.933656 O\n0.917006 0.643892 0.433656 O\n0.356108 0.082994 0.066344 O\n",
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"elements": [
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],
"chemical_system": "Cs-Mo-O",
"density": 4.190946675245385,
"density_atomic": 0.06067986072971301,
"volume": 1021.7558058705392,
"volume_molar": 9.92444723435423,
"formula_full": "Cs4 Mo14 O44",
"formula_reduced": "Cs2Mo7O22",
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"energy": -497.16322962,
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"updated_at": "2021-11-28T01:36:05.734000Z",
"spacegroup": 15
},
{
"id": "mp-975666",
"created_at": "2022-09-04T14:43:20.375396Z",
"structure_string": "Pr2 Br2 O2\n1.0\n4.100496 0.000000 0.000000\n0.000000 4.100496 0.000000\n0.000000 0.000000 7.667740\nPr Br O\n2 2 2\ndirect\n0.500000 0.000000 0.154782 Pr\n0.000000 0.500000 0.845218 Pr\n0.500000 0.000000 0.640441 Br\n0.000000 0.500000 0.359559 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"volume": 128.92589751851472,
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"formula_full": "Pr2 Br2 O2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "mp-1202470",
"created_at": "2022-09-04T14:43:24.408560Z",
"structure_string": "U2 H32 C6 N8 O22\n1.0\n5.523957 4.723860 0.000000\n5.523957 -4.723860 0.000000\n1.014414 0.000000 -12.785424\nU H C N O\n2 32 6 8 22\ndirect\n0.807007 0.192993 0.250000 U\n0.192993 0.807007 0.750000 U\n0.914260 0.738166 0.410611 H\n0.261834 0.085740 0.089389 H\n0.085740 0.261834 0.589389 H\n0.738166 0.914260 0.910611 H\n0.944021 0.721980 0.277495 H\n0.278020 0.055979 0.222505 H\n0.055979 0.278020 0.722505 H\n0.721980 0.944021 0.777495 H\n0.959923 0.523633 0.361192 H\n0.476367 0.040077 0.138808 H\n0.040077 0.476367 0.638808 H\n0.523633 0.959923 0.861192 H\n0.125602 0.663652 0.348726 H\n0.336348 0.874398 0.151274 H\n0.874398 0.336348 0.651274 H\n0.663652 0.125602 0.848726 H\n0.081160 0.648598 0.039051 H\n0.351402 0.918840 0.460949 H\n0.918840 0.351402 0.960949 H\n0.648598 0.081160 0.539051 H\n0.195205 0.427973 0.024148 H\n0.572027 0.804795 0.475852 H\n0.804795 0.572027 0.975852 H\n0.427973 0.195205 0.524148 H\n0.273768 0.566454 0.108696 H\n0.433546 0.726232 0.391304 H\n0.726232 0.433546 0.891304 H\n0.566454 0.273768 0.608696 H\n0.294579 0.610242 0.977102 H\n0.389758 0.705421 0.522898 H\n0.705421 0.389758 0.022898 H\n0.610242 0.294579 0.477102 H\n0.501059 0.498941 0.250000 C\n0.498941 0.501059 0.750000 C\n0.087113 0.164260 0.406853 C\n0.835740 0.912887 0.093147 C\n0.912887 0.835740 0.593147 C\n0.164260 0.087113 0.906853 C\n0.984346 0.661072 0.349794 N\n0.338928 0.015654 0.150206 N\n0.015654 0.338928 0.650206 N\n0.661072 0.984346 0.849794 N\n0.211859 0.563750 0.038058 N\n0.436250 0.788141 0.461942 N\n0.788141 0.436250 0.961942 N\n0.563750 0.211859 0.538058 N\n0.540892 0.390210 0.170958 O\n0.609790 0.459108 0.329042 O\n0.459108 0.609790 0.829042 O\n0.390210 0.540892 0.670958 O\n0.937081 0.290874 0.408154 O\n0.709126 0.062919 0.091846 O\n0.062919 0.709126 0.591846 O\n0.290874 0.937081 0.908154 O\n0.102210 0.050428 0.330691 O\n0.949572 0.897790 0.169309 O\n0.897790 0.949572 0.669309 O\n0.050428 0.102210 0.830691 O\n0.365815 0.634185 0.250000 O\n0.634185 0.365815 0.750000 O\n0.207512 0.150517 0.476564 O\n0.849483 0.792488 0.023436 O\n0.792488 0.849483 0.523436 O\n0.150517 0.207512 0.976564 O\n0.952604 0.341598 0.174209 O\n0.658402 0.047396 0.325791 O\n0.047396 0.658402 0.825791 O\n0.341598 0.952604 0.674209 O\n",
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"formula_full": "U2 H32 C6 N8 O22",
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},
{
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}