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{
"id": "mp-14012",
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"structure_string": "Cu18 P6\n1.0\n3.483502 -6.033603 0.000000\n3.483502 6.033603 0.000000\n0.000000 0.000000 7.179087\nCu P\n18 6\ndirect\n0.374666 0.065567 0.075999 Cu\n0.934433 0.309100 0.075999 Cu\n0.690900 0.625334 0.075999 Cu\n0.309100 0.934433 0.424001 Cu\n0.625334 0.690900 0.424001 Cu\n0.065567 0.374666 0.424001 Cu\n0.625334 0.934433 0.924001 Cu\n0.065567 0.690900 0.924001 Cu\n0.309100 0.374666 0.924001 Cu\n0.690900 0.065567 0.575999 Cu\n0.374666 0.309100 0.575999 Cu\n0.934433 0.625334 0.575999 Cu\n0.333333 0.666667 0.174818 Cu\n0.666667 0.333333 0.325182 Cu\n0.666667 0.333333 0.825182 Cu\n0.333333 0.666667 0.674818 Cu\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.663309 0.000000 0.250000 P\n0.000000 0.663309 0.250000 P\n0.336691 0.336691 0.250000 P\n0.336691 0.000000 0.750000 P\n0.000000 0.336691 0.750000 P\n0.663309 0.663309 0.750000 P\n",
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{
"id": "mp-774523",
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"structure_string": "Li6 Sb4 P6 O24\n1.0\n4.693014 7.095756 0.000000\n-4.693014 7.095756 0.000000\n0.000000 3.966854 7.564772\nLi Sb P O\n6 4 6 24\ndirect\n0.508248 0.001736 0.235482 Li\n0.358827 0.641173 0.500000 Li\n0.998264 0.491752 0.764518 Li\n0.632996 0.367004 0.000000 Li\n0.252962 0.134557 0.610293 Li\n0.865443 0.747038 0.389707 Li\n0.341139 0.854394 0.095157 Sb\n0.145606 0.658861 0.904843 Sb\n0.839507 0.341411 0.594610 Sb\n0.658589 0.160493 0.405390 Sb\n0.750729 0.592274 0.158347 P\n0.407726 0.249271 0.841653 P\n0.082579 0.917421 0.500000 P\n0.916232 0.083768 0.000000 P\n0.576847 0.747082 0.656298 P\n0.252918 0.423153 0.343702 P\n0.201151 0.474585 0.176153 O\n0.932753 0.928933 0.942374 O\n0.594262 0.769897 0.150929 O\n0.440095 0.681543 0.645410 O\n0.905422 0.603477 0.979414 O\n0.685046 0.439156 0.176393 O\n0.396523 0.094578 0.020586 O\n0.230103 0.405738 0.849071 O\n0.099738 0.733898 0.648014 O\n0.071067 0.067247 0.057626 O\n0.731606 0.111035 0.152927 O\n0.525415 0.798849 0.823847 O\n0.431762 0.179503 0.689615 O\n0.266102 0.900262 0.351986 O\n0.931955 0.939054 0.429677 O\n0.888965 0.268394 0.847073 O\n0.765326 0.598944 0.641027 O\n0.609600 0.906303 0.480434 O\n0.318457 0.559905 0.354590 O\n0.093697 0.390400 0.519566 O\n0.560844 0.314954 0.823607 O\n0.401056 0.234674 0.358973 O\n0.060946 0.068045 0.570323 O\n0.820497 0.568238 0.310385 O\n",
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"formula_full": "Li6 Sb4 P6 O24",
"formula_reduced": "Li3Sb2(PO4)3",
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},
{
"id": "mp-1247678",
"created_at": "2022-09-04T14:44:10.854382Z",
"structure_string": "Sr1 Ca7 Mn6 Cr2 O24\n1.0\n7.645433 0.000000 0.000000\n0.000000 7.613219 0.002602\n0.000000 0.002602 7.613219\nSr Ca Mn Cr O\n1 7 6 2 24\ndirect\n0.250000 0.250780 0.250780 Sr\n0.250000 0.250654 0.748834 Ca\n0.250000 0.748834 0.250654 Ca\n0.250000 0.749170 0.749170 Ca\n0.750000 0.250817 0.250817 Ca\n0.750000 0.251236 0.749367 Ca\n0.750000 0.749367 0.251236 Ca\n0.750000 0.748912 0.748912 Ca\n0.999633 0.999650 0.500285 Mn\n0.999633 0.500285 0.999650 Mn\n0.999640 0.500357 0.500357 Mn\n0.500367 0.999650 0.500285 Mn\n0.500367 0.500285 0.999650 Mn\n0.500360 0.500357 0.500357 Mn\n0.999642 0.999553 0.999553 Cr\n0.500358 0.999553 0.999553 Cr\n0.997284 0.998564 0.250111 O\n0.000509 0.999245 0.749958 O\n0.997797 0.502097 0.249926 O\n0.999983 0.500163 0.750058 O\n0.502716 0.998564 0.250111 O\n0.499491 0.999245 0.749958 O\n0.502203 0.502097 0.249926 O\n0.500017 0.500163 0.750058 O\n0.250000 0.997503 0.997503 O\n0.250000 0.997718 0.502229 O\n0.250000 0.502229 0.997718 O\n0.250000 0.502150 0.502150 O\n0.750000 0.000492 0.000492 O\n0.750000 0.000066 0.500040 O\n0.750000 0.500040 0.000066 O\n0.750000 0.500096 0.500096 O\n0.997284 0.250111 0.998564 O\n0.997797 0.249926 0.502097 O\n0.000509 0.749958 0.999245 O\n0.999983 0.750058 0.500163 O\n0.502716 0.250111 0.998564 O\n0.502203 0.249926 0.502097 O\n0.499491 0.749958 0.999245 O\n0.500017 0.750058 0.500163 O\n",
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"density": 4.44336134437806,
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"volume": 443.1376819734553,
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"formula_full": "Sr1 Ca7 Mn6 Cr2 O24",
"formula_reduced": "SrCa7Mn6Cr2O24",
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"updated_at": "2021-11-28T01:36:29.582000Z",
"spacegroup": 38
},
{
"id": "mp-1226809",
"created_at": "2022-09-04T14:44:11.699030Z",
"structure_string": "Cd2 H2 O2 F2\n1.0\n0.000000 -0.002398 3.534358\n4.844687 0.000000 0.000000\n0.000000 5.627958 -0.004345\nCd H O F\n2 2 2 2\ndirect\n0.747756 0.754532 0.983369 Cd\n0.252244 0.254532 0.516631 Cd\n0.749699 0.684167 0.522404 H\n0.250301 0.184167 0.977596 H\n0.248159 0.021553 0.869692 O\n0.751841 0.521553 0.630308 O\n0.248874 0.479748 0.144198 F\n0.751126 0.979748 0.355802 F\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cd-F-H-O",
"density": 5.114875989286433,
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"formula_full": "Cd2 H2 O2 F2",
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},
{
"id": "mp-755742",
"created_at": "2022-09-04T14:44:11.714457Z",
"structure_string": "Ho4 Sb4 O14\n1.0\n-3.699845 3.853137 5.319221\n3.699845 -3.853137 5.319221\n3.699845 3.853137 -5.319221\nHo Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.128841 0.828191 0.203126 O\n0.119030 0.872165 0.753134 O\n0.371159 0.574285 0.699350 O\n0.125065 0.425715 0.796874 O\n0.625065 0.828191 0.699350 O\n0.380970 0.134104 0.753134 O\n0.750000 0.531594 0.781594 O\n0.250000 0.468406 0.218406 O\n0.619030 0.865896 0.246866 O\n0.628841 0.425715 0.300650 O\n0.874935 0.574285 0.203126 O\n0.374935 0.171809 0.300650 O\n0.880970 0.127835 0.246866 O\n0.871159 0.171809 0.796874 O\n",
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"formula_full": "Ho4 Sb4 O14",
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{
"id": "mp-1218308",
"created_at": "2022-09-04T14:44:11.718329Z",
"structure_string": "Ta16 Se64 Br8\n1.0\n14.564568 0.000000 0.000000\n0.000000 13.000173 0.000000\n0.000000 9.722225 13.249891\nTa Se Br\n16 64 8\ndirect\n0.882667 0.219660 0.804056 Ta\n0.382667 0.780340 0.695944 Ta\n0.117333 0.780340 0.195944 Ta\n0.617333 0.219660 0.304056 Ta\n0.857856 0.009833 0.725885 Ta\n0.357856 0.990167 0.774115 Ta\n0.142144 0.990167 0.274115 Ta\n0.642144 0.009833 0.225885 Ta\n0.888910 0.489306 0.770784 Ta\n0.388910 0.510694 0.729216 Ta\n0.111090 0.510694 0.229216 Ta\n0.611090 0.489306 0.270784 Ta\n0.879121 0.747667 0.745939 Ta\n0.379121 0.252333 0.754061 Ta\n0.120879 0.252333 0.254061 Ta\n0.620879 0.747667 0.245939 Ta\n0.930651 0.712074 0.603899 Se\n0.430651 0.287926 0.896101 Se\n0.069349 0.287926 0.396101 Se\n0.569349 0.712074 0.103899 Se\n0.863248 0.780823 0.894835 Se\n0.363248 0.219177 0.605165 Se\n0.136752 0.219177 0.105165 Se\n0.636752 0.780823 0.394835 Se\n0.004972 0.926144 0.678348 Se\n0.504972 0.073856 0.821652 Se\n0.995028 0.073856 0.321652 Se\n0.495028 0.926144 0.178348 Se\n0.320105 0.989779 0.521428 Se\n0.820105 0.010221 0.978572 Se\n0.679895 0.010221 0.478572 Se\n0.179895 0.989779 0.021428 Se\n0.742791 0.345575 0.821352 Se\n0.242791 0.654425 0.678648 Se\n0.257209 0.654425 0.178648 Se\n0.757209 0.345575 0.321352 Se\n0.966483 0.259379 0.920452 Se\n0.466483 0.740621 0.579548 Se\n0.033517 0.740621 0.079548 Se\n0.533517 0.259379 0.420452 Se\n0.774025 0.687726 0.652195 Se\n0.274025 0.312274 0.847805 Se\n0.225975 0.312274 0.347805 Se\n0.725975 0.687726 0.152195 Se\n0.800855 0.423759 0.657996 Se\n0.300855 0.576241 0.842004 Se\n0.199145 0.576241 0.342004 Se\n0.699145 0.423759 0.157996 Se\n0.867406 0.993671 0.574491 Se\n0.367406 0.006329 0.925509 Se\n0.132594 0.006329 0.425509 Se\n0.632594 0.993671 0.074491 Se\n0.842906 0.508729 0.913600 Se\n0.342906 0.491271 0.586400 Se\n0.157094 0.491271 0.086400 Se\n0.657094 0.508729 0.413600 Se\n0.951252 0.228539 0.646409 Se\n0.451252 0.771461 0.853591 Se\n0.048748 0.771461 0.353591 Se\n0.548748 0.228539 0.146409 Se\n0.000135 0.567791 0.856297 Se\n0.500135 0.432209 0.643703 Se\n0.999865 0.432209 0.143703 Se\n0.499865 0.567791 0.356297 Se\n0.034324 0.378182 0.755219 Se\n0.534324 0.621818 0.744781 Se\n0.965676 0.621818 0.244781 Se\n0.465676 0.378182 0.255219 Se\n0.996647 0.052959 0.814050 Se\n0.496647 0.947041 0.685950 Se\n0.003353 0.947041 0.185950 Se\n0.503353 0.052959 0.314050 Se\n0.732209 0.817389 0.796853 Se\n0.232209 0.182611 0.703147 Se\n0.267791 0.182611 0.203147 Se\n0.767791 0.817389 0.296853 Se\n0.748458 0.069013 0.825386 Se\n0.248458 0.930987 0.674614 Se\n0.251542 0.930987 0.174614 Se\n0.751542 0.069013 0.325386 Se\n0.218411 0.838431 0.885790 Br\n0.718411 0.161569 0.614210 Br\n0.781589 0.161569 0.114210 Br\n0.281589 0.838431 0.385790 Br\n0.132370 0.528739 0.544716 Br\n0.632370 0.471261 0.955284 Br\n0.867630 0.471261 0.455284 Br\n0.367630 0.528739 0.044716 Br\n",
"nsites": 88,
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"elements": [
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],
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"density": 5.684259549090639,
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"volume": 2508.759585363498,
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"formula_full": "Ta16 Se64 Br8",
"formula_reduced": "Ta2Se8Br",
"formula_anonymous": "AB2C8",
"energy": -509.99145218000007,
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"spacegroup": 14
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{
"id": "mp-1013562",
"created_at": "2022-09-04T14:44:11.749418Z",
"structure_string": "Ba3 Sb1 As1\n1.0\n6.217785 0.000000 0.000000\n0.000000 6.217785 0.000000\n0.000000 0.000000 6.217785\nBa Sb As\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 As\n",
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"formula_full": "Ba3 Sb1 As1",
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{
"id": "mp-1104052",
"created_at": "2022-09-04T14:44:11.849809Z",
"structure_string": "Pr9 Ga4\n1.0\n-6.089542 6.089542 2.621932\n6.089542 -6.089542 2.621932\n6.089542 6.089542 -2.621932\nPr Ga\n9 4\ndirect\n0.500000 0.500000 0.000000 Pr\n0.596278 0.874635 0.470913 Pr\n0.403722 0.125365 0.529087 Pr\n0.125365 0.596278 0.721642 Pr\n0.874635 0.403722 0.278358 Pr\n0.889980 0.814996 0.704976 Pr\n0.110020 0.185004 0.295024 Pr\n0.185004 0.889980 0.074984 Pr\n0.814996 0.110020 0.925016 Pr\n0.733281 0.612838 0.346118 Ga\n0.266719 0.387162 0.653882 Ga\n0.387162 0.733281 0.120443 Ga\n0.612838 0.266719 0.879557 Ga\n",
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{
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