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{
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{
"id": "mp-1205326",
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"structure_string": "Tb7 Pt1 I12\n1.0\n5.786853 -7.880441 0.000000\n5.786853 7.880441 0.000000\n-4.944602 0.000000 8.434450\nTb Pt I\n7 1 12\ndirect\n0.101622 0.032290 0.305670 Tb\n0.305670 0.101622 0.032290 Tb\n0.032290 0.305670 0.101622 Tb\n0.898378 0.967710 0.694330 Tb\n0.694330 0.898378 0.967710 Tb\n0.967710 0.694330 0.898378 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Pt\n0.074476 0.680459 0.227241 I\n0.227241 0.074476 0.680459 I\n0.680459 0.227241 0.074476 I\n0.925524 0.319541 0.772759 I\n0.772759 0.925524 0.319541 I\n0.319541 0.772759 0.925524 I\n0.469825 0.157020 0.391091 I\n0.391091 0.469825 0.157020 I\n0.157020 0.391091 0.469825 I\n0.530175 0.842980 0.608909 I\n0.608909 0.530175 0.842980 I\n0.842980 0.608909 0.530175 I\n",
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{
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"structure_string": "Mo2 Pb6 Cl4 O10\n1.0\n2.843388 -6.680642 0.000000\n2.843388 6.680642 0.000000\n0.000000 0.000000 11.215202\nMo Pb Cl O\n2 6 4 10\ndirect\n0.765840 0.234160 0.250000 Mo\n0.234160 0.765840 0.750000 Mo\n0.652584 0.347416 0.531256 Pb\n0.347416 0.652584 0.031256 Pb\n0.652584 0.347416 0.968744 Pb\n0.898354 0.101646 0.750000 Pb\n0.347416 0.652584 0.468744 Pb\n0.101646 0.898354 0.250000 Pb\n0.522028 0.477972 0.250000 Cl\n0.000000 0.000000 0.500000 Cl\n0.477972 0.522028 0.750000 Cl\n0.000000 0.000000 0.000000 Cl\n0.495928 0.037032 0.369409 O\n0.037032 0.495928 0.630591 O\n0.504072 0.962968 0.869409 O\n0.504072 0.962968 0.630591 O\n0.105150 0.894850 0.750000 O\n0.037032 0.495928 0.869409 O\n0.495928 0.037032 0.130591 O\n0.962968 0.504072 0.369409 O\n0.894850 0.105150 0.250000 O\n0.962968 0.504072 0.130591 O\n",
"nsites": 22,
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"formula_full": "Mo2 Pb6 Cl4 O10",
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"spacegroup": 63
},
{
"id": "mp-2628",
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"structure_string": "Dy2 Co4\n1.0\n0.000000 3.583437 3.583437\n3.583437 0.000000 3.583437\n3.583437 3.583437 0.000000\nDy Co\n2 4\ndirect\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Dy\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
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"spacegroup": 227
},
{
"id": "mp-510635",
"created_at": "2022-09-04T14:39:18.078520Z",
"structure_string": "K2 Na4 Li2 Ti4 Fe4 Si16 O48\n1.0\n6.404942 8.293112 0.000000\n-6.404942 8.293112 0.000000\n0.000000 4.328299 9.125070\nK Na Li Ti Fe Si O\n2 4 2 4 4 16 48\ndirect\n0.584019 0.418172 0.254871 K\n0.418172 0.584019 0.754871 K\n0.534903 0.938247 0.311954 Na\n0.938247 0.534903 0.811954 Na\n0.463021 0.058922 0.710547 Na\n0.058922 0.463021 0.210547 Na\n0.061454 0.933076 0.265074 Li\n0.933076 0.061454 0.765074 Li\n0.330805 0.983207 0.110374 Ti\n0.983207 0.330805 0.610374 Ti\n0.860198 0.962153 0.122307 Ti\n0.962153 0.860198 0.622307 Ti\n0.656337 0.020967 0.907218 Fe\n0.020967 0.656337 0.407218 Fe\n0.147901 0.029420 0.892753 Fe\n0.029420 0.147901 0.392753 Fe\n0.448257 0.260249 0.066393 Si\n0.260249 0.448257 0.566393 Si\n0.548772 0.740601 0.947583 Si\n0.740601 0.548772 0.447583 Si\n0.248952 0.705162 0.088234 Si\n0.705162 0.248952 0.588234 Si\n0.754126 0.289508 0.921589 Si\n0.289508 0.754126 0.421589 Si\n0.756909 0.703450 0.116442 Si\n0.703450 0.756909 0.616442 Si\n0.248928 0.294454 0.895193 Si\n0.294454 0.248928 0.395193 Si\n0.958978 0.253854 0.084637 Si\n0.253854 0.958978 0.584637 Si\n0.040566 0.748866 0.922880 Si\n0.748866 0.040566 0.422880 Si\n0.992747 0.093040 0.077200 O\n0.093040 0.992747 0.577200 O\n0.992665 0.906404 0.935308 O\n0.906404 0.992665 0.435308 O\n0.222286 0.870801 0.075539 O\n0.870801 0.222286 0.575539 O\n0.787182 0.125529 0.938850 O\n0.125529 0.787182 0.438850 O\n0.728318 0.055248 0.264775 O\n0.055248 0.728318 0.764775 O\n0.279330 0.945215 0.736564 O\n0.945215 0.279330 0.236564 O\n0.197448 0.060436 0.229281 O\n0.060436 0.197448 0.729281 O\n0.826347 0.928836 0.747057 O\n0.928836 0.826347 0.247057 O\n0.722309 0.866404 0.106488 O\n0.866404 0.722309 0.606488 O\n0.290408 0.130858 0.914226 O\n0.130858 0.290408 0.414226 O\n0.921482 0.653308 0.044278 O\n0.653308 0.921482 0.544278 O\n0.082112 0.340095 0.956597 O\n0.340095 0.082112 0.456597 O\n0.475489 0.095842 0.084238 O\n0.095842 0.475489 0.584238 O\n0.510960 0.901428 0.939526 O\n0.901428 0.510960 0.439526 O\n0.670466 0.662459 0.031334 O\n0.662459 0.670466 0.531334 O\n0.328898 0.343017 0.981473 O\n0.343017 0.328898 0.481473 O\n0.392528 0.292116 0.226671 O\n0.292116 0.392528 0.726671 O\n0.607298 0.713144 0.784673 O\n0.713144 0.607298 0.284673 O\n0.387104 0.820697 0.257926 O\n0.820697 0.387104 0.757926 O\n0.606581 0.185819 0.745699 O\n0.185819 0.606581 0.245699 O\n0.417662 0.656768 0.027975 O\n0.656768 0.417662 0.527975 O\n0.585207 0.336063 0.980231 O\n0.336063 0.585207 0.480231 O\n0.818272 0.329953 0.030291 O\n0.329953 0.818272 0.530291 O\n0.184592 0.679997 0.968905 O\n0.679997 0.184592 0.468905 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.111141651106303,
"density_atomic": 0.0825260492343658,
"volume": 969.3908861771383,
"volume_molar": 7.297260460024831,
"formula_full": "K2 Na4 Li2 Ti4 Fe4 Si16 O48",
"formula_reduced": "KNa2LiTi2Fe2(SiO3)8",
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"spacegroup": 9
},
{
"id": "mp-31383",
"created_at": "2022-09-04T14:39:18.090648Z",
"structure_string": "Hf6 Co1 Bi2\n1.0\n3.937237 -6.819494 0.000000\n3.937237 6.819494 0.000000\n0.000000 0.000000 3.616625\nHf Co Bi\n6 1 2\ndirect\n0.612807 0.000000 0.500000 Hf\n0.387193 0.387193 0.500000 Hf\n0.000000 0.612807 0.500000 Hf\n0.234316 0.000000 0.000000 Hf\n0.765684 0.765684 0.000000 Hf\n0.000000 0.234316 0.000000 Hf\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.000000 Bi\n0.666667 0.333333 0.000000 Bi\n",
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"formula_full": "Hf6 Co1 Bi2",
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{
"id": "mp-557364",
"created_at": "2022-09-04T14:39:18.110535Z",
"structure_string": "Cd8 B16 F64\n1.0\n8.918437 0.000000 0.000000\n0.000000 9.289391 0.000000\n0.000000 0.000000 13.490340\nCd B F\n8 16 64\ndirect\n0.782245 0.532375 0.604332 Cd\n0.217755 0.967625 0.104332 Cd\n0.717755 0.032375 0.395668 Cd\n0.282245 0.467625 0.895668 Cd\n0.217755 0.467625 0.395668 Cd\n0.282245 0.967625 0.604332 Cd\n0.717755 0.532375 0.104332 Cd\n0.782245 0.032375 0.895668 Cd\n0.996949 0.721842 0.941845 B\n0.182113 0.605372 0.658258 B\n0.817887 0.394628 0.341742 B\n0.182113 0.105372 0.841742 B\n0.003051 0.278158 0.058155 B\n0.682113 0.894628 0.658258 B\n0.496949 0.278158 0.558155 B\n0.682113 0.394628 0.841742 B\n0.503051 0.721842 0.441845 B\n0.317887 0.105372 0.341742 B\n0.317887 0.605372 0.158258 B\n0.817887 0.894628 0.158258 B\n0.003051 0.778158 0.441845 B\n0.496949 0.778158 0.941845 B\n0.996949 0.221842 0.558155 B\n0.503051 0.221842 0.058155 B\n0.975024 0.413827 0.332124 F\n0.257539 0.510703 0.723981 F\n0.422133 0.625110 0.380546 F\n0.920944 0.644091 0.016135 F\n0.727740 0.423736 0.940148 F\n0.475024 0.586173 0.167876 F\n0.757539 0.989297 0.723981 F\n0.077867 0.625110 0.880546 F\n0.395200 0.698903 0.882254 F\n0.272260 0.076264 0.440148 F\n0.742461 0.489297 0.276019 F\n0.742461 0.989297 0.223981 F\n0.104800 0.198903 0.117746 F\n0.579056 0.644091 0.516135 F\n0.278776 0.249435 0.317202 F\n0.079056 0.855909 0.516135 F\n0.401627 0.820185 0.486702 F\n0.420944 0.855909 0.016135 F\n0.975024 0.913827 0.167876 F\n0.721224 0.250565 0.817202 F\n0.920944 0.144091 0.483865 F\n0.901627 0.179815 0.013298 F\n0.278776 0.749435 0.182798 F\n0.475024 0.086173 0.332124 F\n0.895200 0.301097 0.617746 F\n0.221224 0.249435 0.817202 F\n0.227740 0.576264 0.559852 F\n0.422133 0.125110 0.119454 F\n0.524976 0.413827 0.832124 F\n0.727740 0.923736 0.559852 F\n0.778776 0.250565 0.317202 F\n0.104800 0.698903 0.382254 F\n0.604800 0.801097 0.382254 F\n0.024976 0.086173 0.832124 F\n0.772260 0.423736 0.440148 F\n0.077867 0.125110 0.619454 F\n0.901627 0.679815 0.486702 F\n0.227740 0.076264 0.940148 F\n0.242461 0.010703 0.276019 F\n0.577867 0.874890 0.880546 F\n0.079056 0.355909 0.983865 F\n0.577867 0.374890 0.619454 F\n0.272260 0.576264 0.059852 F\n0.098373 0.320185 0.513298 F\n0.604800 0.301097 0.117746 F\n0.895200 0.801097 0.882254 F\n0.395200 0.198903 0.617746 F\n0.221224 0.749435 0.682798 F\n0.598373 0.679815 0.986702 F\n0.598373 0.179815 0.513298 F\n0.922133 0.374890 0.119454 F\n0.098373 0.820185 0.986702 F\n0.922133 0.874890 0.380546 F\n0.420944 0.355909 0.483865 F\n0.721224 0.750565 0.682798 F\n0.242461 0.510703 0.223981 F\n0.257539 0.010703 0.776019 F\n0.579056 0.144091 0.983865 F\n0.401627 0.320185 0.013298 F\n0.524976 0.913827 0.667876 F\n0.772260 0.923736 0.059852 F\n0.778776 0.750565 0.182798 F\n0.024976 0.586173 0.667876 F\n0.757539 0.489297 0.776019 F\n",
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{
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{
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"structure_string": "Si4 Ag12 O14\n1.0\n5.400977 0.000000 0.000000\n0.000000 8.059692 0.000000\n0.000000 4.495905 9.792545\nSi Ag O\n4 12 14\ndirect\n0.726177 0.799911 0.361313 Si\n0.273823 0.200089 0.638687 Si\n0.273823 0.799911 0.861313 Si\n0.726177 0.200089 0.138687 Si\n0.689312 0.687515 0.100174 Ag\n0.310688 0.687515 0.600174 Ag\n0.271135 0.935947 0.106695 Ag\n0.310688 0.312485 0.899826 Ag\n0.765381 0.446591 0.636990 Ag\n0.728865 0.064053 0.893305 Ag\n0.234619 0.553409 0.363010 Ag\n0.234619 0.446591 0.136990 Ag\n0.728865 0.935947 0.606695 Ag\n0.689312 0.312485 0.399826 Ag\n0.765381 0.553409 0.863010 Ag\n0.271135 0.064053 0.393305 Ag\n0.850843 0.245191 0.987675 O\n0.834737 0.000000 0.250000 O\n0.165263 0.000000 0.750000 O\n0.192044 0.643213 0.809872 O\n0.850843 0.754809 0.512325 O\n0.192044 0.356787 0.690128 O\n0.418787 0.812785 0.368684 O\n0.807956 0.356787 0.190128 O\n0.149157 0.245191 0.487675 O\n0.581213 0.812785 0.868684 O\n0.581213 0.187215 0.631316 O\n0.807956 0.643213 0.309872 O\n0.418787 0.187215 0.131316 O\n0.149157 0.754809 0.012325 O\n",
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