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"count": 146323,
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"results": [
{
"id": "mp-1173427",
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"structure_string": "P4 H52 Au2 C18 Cl6 O8\n1.0\n6.728102 -9.244576 0.000000\n6.728102 9.244576 0.000000\n0.000000 0.000000 9.393783\nP H Au C Cl O\n4 52 2 18 6 8\ndirect\n0.296399 0.983997 0.249918 P\n0.016003 0.703601 0.249918 P\n0.703601 0.016003 0.749918 P\n0.983997 0.296399 0.749918 P\n0.666001 0.982532 0.000307 H\n0.017468 0.333999 0.000307 H\n0.847442 0.681835 0.082208 H\n0.318165 0.152558 0.082208 H\n0.885038 0.542070 0.104073 H\n0.457930 0.114962 0.104073 H\n0.358434 0.814259 0.154663 H\n0.867969 0.954331 0.155247 H\n0.185741 0.641566 0.154663 H\n0.045669 0.132031 0.155247 H\n0.479257 0.923200 0.250049 H\n0.825532 0.811669 0.250147 H\n0.188331 0.174468 0.250147 H\n0.076800 0.520743 0.250049 H\n0.185579 0.641597 0.345411 H\n0.867902 0.954383 0.344456 H\n0.358403 0.814421 0.345411 H\n0.045617 0.132098 0.344456 H\n0.546720 0.453279 0.372185 H\n0.885147 0.542101 0.395897 H\n0.457899 0.114853 0.395897 H\n0.847443 0.681966 0.417269 H\n0.318034 0.152557 0.417269 H\n0.457597 0.542403 0.456081 H\n0.665869 0.982538 0.499632 H\n0.017462 0.334131 0.499632 H\n0.982532 0.666001 0.500307 H\n0.333999 0.017468 0.500307 H\n0.681835 0.847442 0.582208 H\n0.152558 0.318165 0.582208 H\n0.542070 0.885038 0.604073 H\n0.114962 0.457930 0.604073 H\n0.641566 0.185741 0.654663 H\n0.954331 0.867969 0.655247 H\n0.814259 0.358434 0.654663 H\n0.132031 0.045669 0.655247 H\n0.811669 0.825532 0.750147 H\n0.520743 0.076800 0.750049 H\n0.923200 0.479257 0.750049 H\n0.174468 0.188331 0.750147 H\n0.641597 0.185579 0.845411 H\n0.954383 0.867902 0.844456 H\n0.814421 0.358403 0.845411 H\n0.132098 0.045617 0.844456 H\n0.453279 0.546720 0.872185 H\n0.542101 0.885147 0.895897 H\n0.114853 0.457899 0.895897 H\n0.681966 0.847443 0.917269 H\n0.152557 0.318034 0.917269 H\n0.542403 0.457597 0.956081 H\n0.982538 0.665869 0.999632 H\n0.334131 0.017462 0.999632 H\n0.075997 0.924003 0.249913 Au\n0.924003 0.075997 0.749913 Au\n0.923049 0.642448 0.093947 C\n0.357552 0.076951 0.093947 C\n0.127752 0.619551 0.249972 C\n0.886148 0.906774 0.249888 C\n0.380449 0.872248 0.249972 C\n0.093226 0.113852 0.249888 C\n0.488125 0.511875 0.356394 C\n0.923058 0.642500 0.405977 C\n0.357500 0.076942 0.405977 C\n0.642448 0.923049 0.593947 C\n0.076951 0.357552 0.593947 C\n0.906774 0.886148 0.749888 C\n0.619551 0.127752 0.749972 C\n0.872248 0.380449 0.749972 C\n0.113852 0.093226 0.749888 C\n0.511875 0.488125 0.856394 C\n0.642500 0.923058 0.905977 C\n0.076942 0.357500 0.905977 C\n0.574171 0.645337 0.261591 Cl\n0.723906 0.276094 0.249790 Cl\n0.354663 0.425829 0.261591 Cl\n0.425829 0.354663 0.761591 Cl\n0.276094 0.723906 0.749790 Cl\n0.645337 0.574171 0.761591 Cl\n0.678805 0.321195 0.121328 O\n0.680221 0.141132 0.250689 O\n0.858868 0.319779 0.250689 O\n0.677551 0.322449 0.376326 O\n0.321195 0.678805 0.621328 O\n0.319779 0.858868 0.750689 O\n0.141132 0.680221 0.750689 O\n0.322449 0.677551 0.876326 O\n",
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"elements": [
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"H",
"Au",
"C",
"Cl",
"O"
],
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"density_atomic": 0.0770180335998195,
"volume": 1168.5574896346213,
"volume_molar": 7.819130765257701,
"formula_full": "P4 H52 Au2 C18 Cl6 O8",
"formula_reduced": "P2H26AuC9Cl3O4",
"formula_anonymous": "AB2C3D4E9F26",
"energy": -447.21812736,
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"total_magnetization": 9.16e-05,
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"updated_at": "2021-11-28T01:35:47.240000Z",
"spacegroup": 36
},
{
"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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"formula_full": "P8 H72 Au8 C24 S24 Cl8",
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"spacegroup": 61
},
{
"id": "mp-601200",
"created_at": "2022-09-04T14:46:33.250383Z",
"structure_string": "P4 H60 C72 I4 N4 Cl8\n1.0\n8.835566 0.000000 0.000000\n0.000000 14.402952 0.000000\n0.000000 0.000000 15.479402\nP H C I N Cl\n4 60 72 4 4 8\ndirect\n0.831806 0.321114 0.578888 P\n0.331806 0.678886 0.421112 P\n0.331806 0.821114 0.921112 P\n0.831806 0.178886 0.078888 P\n0.228466 0.869858 0.443096 H\n0.652625 0.766795 0.886535 H\n0.912684 0.519799 0.602497 H\n0.975282 0.138121 0.385521 H\n0.652625 0.733205 0.386535 H\n0.702102 0.482671 0.493983 H\n0.280310 0.114081 0.618139 H\n0.780310 0.885919 0.381861 H\n0.858910 0.522922 0.062442 H\n0.634116 0.468575 0.907156 H\n0.412684 0.480201 0.397503 H\n0.475282 0.638121 0.114479 H\n0.912684 0.980201 0.102497 H\n0.475282 0.861879 0.614479 H\n0.390565 0.771182 0.741148 H\n0.152625 0.233205 0.113465 H\n0.997113 0.609030 0.729849 H\n0.228466 0.630142 0.943096 H\n0.280310 0.385919 0.118139 H\n0.497113 0.109030 0.770151 H\n0.202102 0.517329 0.506017 H\n0.358910 0.477078 0.937558 H\n0.975282 0.361879 0.885521 H\n0.768288 0.567723 0.359971 H\n0.268288 0.432277 0.640029 H\n0.983016 0.515784 0.269094 H\n0.029153 0.530967 0.871634 H\n0.890565 0.228818 0.258852 H\n0.983016 0.984216 0.769094 H\n0.633920 0.623087 0.687164 H\n0.858910 0.977078 0.562442 H\n0.497113 0.390970 0.270151 H\n0.768288 0.932277 0.859971 H\n0.529153 0.030967 0.628366 H\n0.997113 0.890970 0.229849 H\n0.358910 0.022922 0.437558 H\n0.570604 0.708667 0.554049 H\n0.202102 0.982671 0.006017 H\n0.070604 0.291333 0.445951 H\n0.134116 0.531425 0.092844 H\n0.529153 0.469033 0.128366 H\n0.133920 0.123087 0.812836 H\n0.890565 0.271182 0.758852 H\n0.483016 0.015784 0.230906 H\n0.780310 0.614081 0.881861 H\n0.728466 0.369858 0.056904 H\n0.634116 0.031425 0.407156 H\n0.702102 0.017329 0.993983 H\n0.633920 0.876913 0.187164 H\n0.412684 0.019799 0.897503 H\n0.570604 0.791333 0.054049 H\n0.728466 0.130142 0.556904 H\n0.390565 0.728818 0.241148 H\n0.483016 0.484216 0.730906 H\n0.070604 0.208667 0.945951 H\n0.134116 0.968575 0.592844 H\n0.029153 0.969033 0.371634 H\n0.268288 0.067723 0.140029 H\n0.133920 0.376913 0.312836 H\n0.152625 0.266795 0.613465 H\n0.297025 0.540614 0.545383 C\n0.460762 0.896259 0.676483 C\n0.039331 0.099812 0.852557 C\n0.454866 0.522221 0.672208 C\n0.413396 0.845143 0.748036 C\n0.003311 0.351782 0.428077 C\n0.797025 0.040614 0.954617 C\n0.077766 0.464014 0.090300 C\n0.003311 0.148218 0.928077 C\n0.086853 0.203941 0.602041 C\n0.973370 0.535025 0.735978 C\n0.491377 0.991113 0.684280 C\n0.925399 0.484321 0.664174 C\n0.503311 0.648218 0.571923 C\n0.577766 0.964014 0.409700 C\n0.430657 0.709408 0.915332 C\n0.849547 0.373048 0.070278 C\n0.954866 0.477779 0.327792 C\n0.086853 0.296059 0.102041 C\n0.333863 0.007105 0.120777 C\n0.922478 0.040932 0.573012 C\n0.913396 0.345143 0.751964 C\n0.895947 0.111259 0.171359 C\n0.881353 0.380920 0.479695 C\n0.973370 0.964975 0.235978 C\n0.425399 0.984321 0.835826 C\n0.849547 0.126952 0.570278 C\n0.954866 0.022221 0.827792 C\n0.430657 0.790592 0.415332 C\n0.454866 0.977779 0.172208 C\n0.960762 0.396259 0.823517 C\n0.381353 0.880920 0.020305 C\n0.586853 0.703941 0.897959 C\n0.539331 0.599812 0.647443 C\n0.659399 0.617783 0.895392 C\n0.913396 0.154857 0.251964 C\n0.922478 0.459068 0.073012 C\n0.473370 0.464975 0.264022 C\n0.960762 0.103741 0.323517 C\n0.991377 0.008887 0.315720 C\n0.425399 0.515679 0.335826 C\n0.159399 0.117783 0.604608 C\n0.925399 0.015679 0.164174 C\n0.159399 0.382217 0.104608 C\n0.586853 0.796059 0.397959 C\n0.930657 0.290592 0.084668 C\n0.349547 0.626952 0.929722 C\n0.991377 0.491113 0.815720 C\n0.577766 0.535986 0.909700 C\n0.077766 0.035986 0.590300 C\n0.381353 0.619080 0.520305 C\n0.659399 0.882217 0.395392 C\n0.473370 0.035025 0.764022 C\n0.395947 0.611259 0.328641 C\n0.833863 0.507105 0.379223 C\n0.833863 0.992895 0.879223 C\n0.422478 0.959068 0.426988 C\n0.460762 0.603741 0.176483 C\n0.797025 0.459386 0.454617 C\n0.881353 0.119080 0.979695 C\n0.349547 0.873048 0.429722 C\n0.895947 0.388741 0.671359 C\n0.503311 0.851782 0.071923 C\n0.422478 0.540932 0.926988 C\n0.539331 0.900188 0.147443 C\n0.491377 0.508887 0.184280 C\n0.413396 0.654857 0.248036 C\n0.039331 0.400188 0.352557 C\n0.333863 0.492895 0.620777 C\n0.395947 0.888741 0.828641 C\n0.930657 0.209408 0.584668 C\n0.297025 0.959386 0.045383 C\n0.000816 0.762389 0.040861 I\n0.000816 0.737611 0.540861 I\n0.500816 0.237611 0.959139 I\n0.500816 0.262389 0.459139 I\n0.644112 0.184073 0.076109 N\n0.144112 0.815927 0.923891 N\n0.144112 0.684073 0.423891 N\n0.644112 0.315927 0.576109 N\n0.061182 0.718166 0.326743 Cl\n0.561182 0.218166 0.173257 Cl\n0.327929 0.293831 0.837822 Cl\n0.061182 0.781834 0.826743 Cl\n0.327929 0.206169 0.337822 Cl\n0.827929 0.793831 0.662178 Cl\n0.827929 0.706169 0.162178 Cl\n0.561182 0.281834 0.673257 Cl\n",
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"formula_full": "P4 H60 C72 I4 N4 Cl8",
"formula_reduced": "PH15C18INCl2",
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"spacegroup": 33
},
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"structure_string": "P4 H32 C8 S4 N4 O8\n1.0\n9.571561 0.000000 0.000000\n0.000000 5.513666 0.000000\n0.000000 3.184851 13.842890\nP H C S N O\n4 32 8 4 4 8\ndirect\n0.859650 0.097612 0.366997 P\n0.359650 0.902388 0.133003 P\n0.140350 0.902388 0.633003 P\n0.640350 0.097612 0.866997 P\n0.159955 0.884412 0.299103 H\n0.699482 0.199437 0.616258 H\n0.199482 0.800563 0.883742 H\n0.800518 0.199437 0.116258 H\n0.989364 0.610176 0.089535 H\n0.927005 0.492780 0.385590 H\n0.072995 0.507220 0.614410 H\n0.300518 0.800563 0.383742 H\n0.572995 0.492780 0.885590 H\n0.510636 0.610176 0.589535 H\n0.340045 0.884412 0.799103 H\n0.303892 0.094486 0.299401 H\n0.991947 0.253941 0.472987 H\n0.663072 0.502530 0.419499 H\n0.401900 0.542652 0.694079 H\n0.508053 0.253941 0.972987 H\n0.803892 0.905514 0.200599 H\n0.491947 0.746059 0.027013 H\n0.008053 0.746059 0.527013 H\n0.163072 0.497470 0.080501 H\n0.836928 0.502530 0.919499 H\n0.659955 0.115588 0.200897 H\n0.840045 0.115588 0.700897 H\n0.696108 0.905514 0.700599 H\n0.901900 0.457348 0.805921 H\n0.598100 0.457348 0.305921 H\n0.336928 0.497470 0.580501 H\n0.427005 0.507220 0.114410 H\n0.489364 0.389824 0.410465 H\n0.196108 0.094486 0.799401 H\n0.010636 0.389824 0.910465 H\n0.098100 0.542652 0.194079 H\n0.097005 0.613641 0.115618 C\n0.727120 0.101593 0.689737 C\n0.272880 0.898407 0.310263 C\n0.902995 0.386359 0.884382 C\n0.772880 0.101593 0.189737 C\n0.402995 0.613641 0.615618 C\n0.227120 0.898407 0.810263 C\n0.597005 0.386359 0.384382 C\n0.652983 0.063114 0.417359 S\n0.347017 0.936886 0.582641 S\n0.847017 0.063114 0.917359 S\n0.152983 0.936886 0.082641 S\n0.047905 0.693003 0.595812 N\n0.452095 0.693003 0.095812 N\n0.547905 0.306997 0.904188 N\n0.952095 0.306997 0.404188 N\n0.649071 0.222543 0.753975 O\n0.350929 0.777457 0.246025 O\n0.578908 0.841448 0.894929 O\n0.078908 0.158552 0.605071 O\n0.421092 0.158552 0.105071 O\n0.850929 0.222543 0.253975 O\n0.921092 0.841448 0.394929 O\n0.149071 0.777457 0.746025 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-S",
"density": 1.2831455418030417,
"density_atomic": 0.08212989292648312,
"volume": 730.550081852752,
"volume_molar": 7.3324590419113225,
"formula_full": "P4 H32 C8 S4 N4 O8",
"formula_reduced": "PH8C2SNO2",
"formula_anonymous": "ABCD2E2F8",
"energy": -334.00187197,
"energy_per_atom": -5.566697866166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.04987197,
"band_gap": 4.4704,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.655000Z",
"spacegroup": 14
}
]
}