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{
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{
"id": "mp-1182785",
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"structure_string": "K12 Ho4 Si12 O36\n1.0\n13.892714 0.000000 0.000000\n0.000000 15.681405 0.000000\n0.000000 0.000000 5.597149\nK Ho Si O\n12 4 12 36\ndirect\n0.760883 0.640370 0.584406 K\n0.239117 0.640370 0.584406 K\n0.739117 0.140370 0.415594 K\n0.260883 0.140370 0.415594 K\n0.000000 0.015183 0.435644 K\n0.500000 0.515183 0.564356 K\n0.000000 0.242663 0.079002 K\n0.500000 0.742663 0.920998 K\n0.000000 0.610520 0.932236 K\n0.500000 0.110520 0.067764 K\n0.000000 0.815160 0.432100 K\n0.500000 0.315160 0.567900 K\n0.741469 0.916920 0.439119 Ho\n0.258531 0.916920 0.439119 Ho\n0.758531 0.416920 0.560881 Ho\n0.241469 0.416920 0.560881 Ho\n0.886903 0.869190 0.935904 Si\n0.113097 0.869190 0.935904 Si\n0.613097 0.369190 0.064096 Si\n0.386903 0.369190 0.064096 Si\n0.716610 0.765178 0.056041 Si\n0.283390 0.765178 0.056041 Si\n0.783390 0.265178 0.943959 Si\n0.216610 0.265178 0.943959 Si\n0.620408 0.949541 0.934452 Si\n0.379592 0.949541 0.934452 Si\n0.879592 0.449541 0.065548 Si\n0.120408 0.449541 0.065548 Si\n0.000000 0.830709 0.937384 O\n0.500000 0.330709 0.062616 O\n0.869843 0.916452 0.682893 O\n0.130157 0.916452 0.682893 O\n0.630157 0.416452 0.317107 O\n0.369843 0.416452 0.317107 O\n0.867084 0.921626 0.179391 O\n0.132916 0.921626 0.179391 O\n0.632916 0.421626 0.820609 O\n0.367084 0.421626 0.820609 O\n0.829106 0.774430 0.942403 O\n0.170894 0.774430 0.942403 O\n0.670894 0.274430 0.057597 O\n0.329106 0.274430 0.057597 O\n0.720095 0.785114 0.344005 O\n0.279905 0.785114 0.344005 O\n0.779905 0.285114 0.655995 O\n0.220095 0.285114 0.655995 O\n0.668934 0.677817 0.977969 O\n0.331066 0.677817 0.977969 O\n0.831066 0.177817 0.022031 O\n0.168934 0.177817 0.022031 O\n0.658173 0.848079 0.925349 O\n0.341827 0.848079 0.925349 O\n0.841827 0.348079 0.074651 O\n0.158173 0.348079 0.074651 O\n0.654310 0.994943 0.180894 O\n0.345690 0.994943 0.180894 O\n0.845690 0.494943 0.819106 O\n0.154310 0.494943 0.819106 O\n0.656844 0.995472 0.693013 O\n0.343156 0.995472 0.693013 O\n0.843156 0.495472 0.306987 O\n0.156844 0.495472 0.306987 O\n0.500000 0.943401 0.934838 O\n0.000000 0.443401 0.065162 O\n",
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"formula_full": "K12 Ho4 Si12 O36",
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"updated_at": "2021-11-28T01:34:49.337000Z",
"spacegroup": 31
},
{
"id": "mp-603254",
"created_at": "2022-09-04T14:48:14.227585Z",
"structure_string": "P8 H72 Au8 C24 S24 Cl8\n1.0\n6.737618 0.000000 0.000000\n0.000000 15.833630 0.000000\n0.000000 0.000000 18.689212\nP H Au C S Cl\n8 72 8 24 24 8\ndirect\n0.276643 0.618254 0.645072 P\n0.776643 0.618254 0.854928 P\n0.223357 0.118254 0.645072 P\n0.776643 0.881746 0.354928 P\n0.223357 0.381746 0.145072 P\n0.723357 0.118254 0.854928 P\n0.276643 0.881746 0.145072 P\n0.723357 0.381746 0.354928 P\n0.563172 0.962493 0.926132 H\n0.595439 0.649759 0.295098 H\n0.314989 0.273099 0.943009 H\n0.595439 0.850241 0.795098 H\n0.420497 0.722312 0.064474 H\n0.791986 0.267823 0.743787 H\n0.685633 0.075420 0.411784 H\n0.840214 0.685737 0.318144 H\n0.717265 0.935835 0.001365 H\n0.782735 0.435835 0.001365 H\n0.034240 0.698359 0.990997 H\n0.404561 0.350241 0.704902 H\n0.659786 0.314263 0.818144 H\n0.185633 0.424580 0.588216 H\n0.814367 0.924580 0.911784 H\n0.314367 0.924580 0.588216 H\n0.063172 0.537507 0.073868 H\n0.563172 0.537507 0.426132 H\n0.063172 0.962493 0.573868 H\n0.782735 0.064165 0.501365 H\n0.404561 0.149759 0.204902 H\n0.208014 0.767823 0.756213 H\n0.340214 0.814263 0.681856 H\n0.217265 0.564165 0.998635 H\n0.579503 0.277688 0.935526 H\n0.840214 0.814263 0.818144 H\n0.465760 0.301641 0.490997 H\n0.436828 0.037507 0.073868 H\n0.685011 0.773099 0.556991 H\n0.159786 0.185738 0.181856 H\n0.936828 0.462493 0.926132 H\n0.814367 0.575420 0.411784 H\n0.282735 0.435835 0.498635 H\n0.314367 0.575420 0.088216 H\n0.659786 0.185738 0.318144 H\n0.095439 0.850241 0.704902 H\n0.079503 0.277688 0.564474 H\n0.034240 0.801641 0.490997 H\n0.291986 0.232177 0.256213 H\n0.314989 0.226901 0.443009 H\n0.095439 0.649759 0.204902 H\n0.534240 0.698359 0.509003 H\n0.814989 0.226901 0.056991 H\n0.217265 0.935835 0.498635 H\n0.420497 0.777688 0.564474 H\n0.708014 0.767823 0.743787 H\n0.208014 0.732177 0.256213 H\n0.965760 0.198359 0.509003 H\n0.920497 0.777688 0.935526 H\n0.465760 0.198359 0.990997 H\n0.079503 0.222312 0.064474 H\n0.579503 0.222312 0.435526 H\n0.965760 0.301641 0.009003 H\n0.282735 0.064165 0.998635 H\n0.436828 0.462493 0.573868 H\n0.185011 0.726901 0.443009 H\n0.904561 0.149759 0.295098 H\n0.185011 0.773099 0.943009 H\n0.814989 0.273099 0.556991 H\n0.936828 0.037507 0.426132 H\n0.904561 0.350241 0.795098 H\n0.685633 0.424580 0.911784 H\n0.708014 0.732177 0.243787 H\n0.340214 0.685737 0.181856 H\n0.920497 0.722312 0.435526 H\n0.717265 0.564165 0.501365 H\n0.534240 0.801641 0.009003 H\n0.791986 0.232177 0.243787 H\n0.685011 0.726901 0.056991 H\n0.291986 0.267823 0.756213 H\n0.159786 0.314263 0.681856 H\n0.185633 0.075420 0.088216 H\n0.723346 0.467665 0.257812 Au\n0.776654 0.532335 0.757812 Au\n0.223346 0.032335 0.742188 Au\n0.276654 0.967665 0.242188 Au\n0.776654 0.967665 0.257812 Au\n0.276654 0.532335 0.742188 Au\n0.723346 0.032335 0.757812 Au\n0.223346 0.467665 0.242188 Au\n0.304883 0.295326 0.702588 C\n0.195117 0.704674 0.202588 C\n0.548191 0.764391 0.058225 C\n0.215366 0.961233 0.553435 C\n0.451809 0.235609 0.941775 C\n0.784634 0.461233 0.946565 C\n0.695117 0.795326 0.797412 C\n0.804883 0.295326 0.797412 C\n0.284634 0.038767 0.053435 C\n0.048191 0.764391 0.441775 C\n0.304883 0.204674 0.202588 C\n0.284634 0.461233 0.553435 C\n0.951809 0.264391 0.058225 C\n0.195117 0.795326 0.702588 C\n0.048191 0.735609 0.941775 C\n0.804883 0.204674 0.297412 C\n0.715366 0.538767 0.446565 C\n0.548191 0.735609 0.558225 C\n0.715366 0.961233 0.946565 C\n0.451809 0.264391 0.441775 C\n0.784634 0.038767 0.446565 C\n0.951809 0.235609 0.558225 C\n0.695117 0.704674 0.297412 C\n0.215366 0.538767 0.053435 C\n0.923538 0.278978 0.357801 S\n0.923538 0.221022 0.857801 S\n0.434105 0.166136 0.864665 S\n0.688127 0.931791 0.453922 S\n0.434105 0.333864 0.364665 S\n0.565895 0.833864 0.135335 S\n0.688127 0.568209 0.953922 S\n0.423538 0.278978 0.142199 S\n0.311873 0.068209 0.546078 S\n0.934105 0.333864 0.135335 S\n0.423538 0.221022 0.642199 S\n0.576462 0.778978 0.357801 S\n0.576462 0.721022 0.857801 S\n0.076462 0.778978 0.142199 S\n0.934105 0.166136 0.635335 S\n0.811873 0.431791 0.453922 S\n0.065895 0.666136 0.864665 S\n0.811873 0.068209 0.953922 S\n0.311873 0.431791 0.046078 S\n0.076462 0.721022 0.642199 S\n0.188127 0.568209 0.546078 S\n0.188127 0.931791 0.046078 S\n0.065895 0.833864 0.364665 S\n0.565895 0.666136 0.635335 S\n0.283220 0.441631 0.841201 Cl\n0.283220 0.058369 0.341201 Cl\n0.216780 0.941631 0.841201 Cl\n0.783220 0.058369 0.158799 Cl\n0.716780 0.558369 0.158799 Cl\n0.216780 0.558369 0.341201 Cl\n0.716780 0.941631 0.658799 Cl\n0.783220 0.441631 0.658799 Cl\n",
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"elements": [
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"H",
"Au",
"C",
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"Cl"
],
"chemical_system": "Au-C-Cl-H-P-S",
"density": 2.6964087008566255,
"density_atomic": 0.07222451350671122,
"volume": 1993.782900131536,
"volume_molar": 8.338084214911898,
"formula_full": "P8 H72 Au8 C24 S24 Cl8",
"formula_reduced": "PH9AuC3S3Cl",
"formula_anonymous": "ABCD3E3F9",
"energy": -694.64993394,
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"updated_at": "2021-11-28T01:38:41.899000Z",
"spacegroup": 61
},
{
"id": "mp-1043455",
"created_at": "2022-09-04T14:45:24.528512Z",
"structure_string": "Ca4 Ni4 Sn4 P8 O36\n1.0\n6.608334 0.000000 0.000000\n0.000000 7.771745 0.000000\n0.000000 0.000000 14.321252\nCa Ni Sn P O\n4 4 4 8 36\ndirect\n0.250000 0.917457 0.290709 Ca\n0.250000 0.582543 0.790709 Ca\n0.750000 0.082543 0.709291 Ca\n0.750000 0.417457 0.209291 Ca\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.250000 0.346130 0.382947 Sn\n0.750000 0.653870 0.617053 Sn\n0.750000 0.846130 0.117053 Sn\n0.250000 0.153870 0.882947 Sn\n0.750000 0.349794 0.433434 P\n0.250000 0.650206 0.566566 P\n0.250000 0.849794 0.066566 P\n0.750000 0.150206 0.933434 P\n0.250000 0.381332 0.188903 P\n0.750000 0.618668 0.811097 P\n0.750000 0.881332 0.311097 P\n0.250000 0.118668 0.688903 P\n0.555371 0.605823 0.868812 O\n0.055371 0.394177 0.131188 O\n0.444629 0.105823 0.631188 O\n0.944629 0.894177 0.368812 O\n0.444629 0.394177 0.131188 O\n0.944629 0.605823 0.868812 O\n0.555371 0.894177 0.368812 O\n0.055371 0.105823 0.631188 O\n0.750000 0.326464 0.980823 O\n0.250000 0.673536 0.019177 O\n0.250000 0.826464 0.519177 O\n0.750000 0.173536 0.480823 O\n0.250000 0.115419 0.438086 O\n0.750000 0.884581 0.561914 O\n0.750000 0.615419 0.061914 O\n0.250000 0.384581 0.938086 O\n0.250000 0.210640 0.248066 O\n0.750000 0.789360 0.751934 O\n0.750000 0.710640 0.251934 O\n0.250000 0.289360 0.748066 O\n0.932759 0.130130 0.864949 O\n0.432759 0.869870 0.135051 O\n0.067241 0.630130 0.635051 O\n0.567241 0.369870 0.364949 O\n0.067241 0.869870 0.135051 O\n0.567241 0.130130 0.864949 O\n0.932759 0.369870 0.364949 O\n0.432759 0.630130 0.635051 O\n0.250000 0.977953 0.770360 O\n0.750000 0.022047 0.229640 O\n0.750000 0.477953 0.729640 O\n0.250000 0.522047 0.270360 O\n0.250000 0.996025 0.995171 O\n0.750000 0.003975 0.004829 O\n0.750000 0.496025 0.504829 O\n0.250000 0.503975 0.495171 O\n",
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"formula_full": "Ca4 Ni4 Sn4 P8 O36",
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"spacegroup": 62
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{
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"formula_full": "Sn12 P12 O42",
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{
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"structure_string": "Sr6 W4 O18\n1.0\n8.117176 0.000000 0.000000\n0.000000 9.069409 0.000000\n0.000000 4.412434 8.604093\nSr W O\n6 4 18\ndirect\n0.250000 0.372209 0.745258 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.250000 0.165878 0.222140 Sr\n0.750000 0.834122 0.777860 Sr\n0.750000 0.627791 0.254742 Sr\n0.750000 0.429223 0.730409 W\n0.250000 0.850735 0.710365 W\n0.750000 0.149265 0.289635 W\n0.250000 0.570777 0.269591 W\n0.250000 0.139585 0.991452 O\n0.564846 0.300133 0.775508 O\n0.935154 0.300133 0.775508 O\n0.750000 0.580427 0.527324 O\n0.250000 0.637562 0.746061 O\n0.750000 0.542511 0.842291 O\n0.935179 0.105334 0.206097 O\n0.564821 0.105334 0.206097 O\n0.250000 0.979280 0.502848 O\n0.750000 0.020720 0.497152 O\n0.064821 0.894666 0.793903 O\n0.435179 0.894666 0.793903 O\n0.250000 0.457489 0.157709 O\n0.750000 0.362438 0.253939 O\n0.250000 0.419573 0.472676 O\n0.064846 0.699867 0.224492 O\n0.435154 0.699867 0.224492 O\n0.750000 0.860415 0.008548 O\n",
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