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{
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"elements": [
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"formula_full": "Si48 O96",
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"updated_at": "2021-11-28T01:35:26.573000Z",
"spacegroup": 224
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{
"id": "mp-680207",
"created_at": "2022-09-04T14:39:49.910823Z",
"structure_string": "Gd16 Fe56 B56\n1.0\n7.005685 0.000000 0.000000\n0.000000 6.988528 0.000000\n0.000000 0.000000 27.037212\nGd Fe B\n16 56 56\ndirect\n0.750000 0.250000 0.156363 Gd\n0.750000 0.250000 0.406109 Gd\n0.750000 0.250000 0.656363 Gd\n0.250000 0.750000 0.843637 Gd\n0.750000 0.250000 0.031311 Gd\n0.750000 0.250000 0.281296 Gd\n0.250000 0.750000 0.718704 Gd\n0.250000 0.750000 0.593891 Gd\n0.250000 0.750000 0.343637 Gd\n0.250000 0.750000 0.218704 Gd\n0.750000 0.250000 0.531311 Gd\n0.250000 0.750000 0.468689 Gd\n0.250000 0.750000 0.968689 Gd\n0.250000 0.750000 0.093891 Gd\n0.750000 0.250000 0.781296 Gd\n0.750000 0.250000 0.906109 Gd\n0.881041 0.865585 0.266744 Fe\n0.377323 0.366776 0.449150 Fe\n0.617130 0.863544 0.908551 Fe\n0.135963 0.382999 0.662150 Fe\n0.118959 0.365585 0.233256 Fe\n0.864288 0.881088 0.979520 Fe\n0.128834 0.126889 0.877169 Fe\n0.128834 0.373111 0.377169 Fe\n0.371166 0.126889 0.377169 Fe\n0.368690 0.376238 0.305048 Fe\n0.364288 0.118912 0.520480 Fe\n0.864288 0.618912 0.479520 Fe\n0.628834 0.626889 0.122831 Fe\n0.122677 0.366776 0.949150 Fe\n0.368690 0.123762 0.805048 Fe\n0.635712 0.881088 0.479520 Fe\n0.618959 0.865585 0.766744 Fe\n0.381041 0.365585 0.733256 Fe\n0.864037 0.617001 0.337850 Fe\n0.118959 0.134415 0.733256 Fe\n0.882870 0.863544 0.408551 Fe\n0.377323 0.133224 0.949150 Fe\n0.364288 0.381088 0.020480 Fe\n0.122677 0.133224 0.449150 Fe\n0.382870 0.136456 0.091449 Fe\n0.381041 0.134415 0.233256 Fe\n0.882870 0.636456 0.908551 Fe\n0.131310 0.123762 0.305048 Fe\n0.364037 0.117001 0.662150 Fe\n0.877323 0.866776 0.550850 Fe\n0.635963 0.617001 0.837850 Fe\n0.131310 0.376238 0.805048 Fe\n0.135712 0.381088 0.520480 Fe\n0.618959 0.634415 0.266744 Fe\n0.371166 0.373111 0.877169 Fe\n0.364037 0.382999 0.162150 Fe\n0.135712 0.118912 0.020480 Fe\n0.631310 0.623762 0.694952 Fe\n0.877323 0.633224 0.050850 Fe\n0.635963 0.882999 0.337850 Fe\n0.135963 0.117001 0.162150 Fe\n0.117130 0.363544 0.091449 Fe\n0.871166 0.626889 0.622831 Fe\n0.622677 0.866776 0.050850 Fe\n0.382870 0.363544 0.591449 Fe\n0.622677 0.633224 0.550850 Fe\n0.628834 0.873111 0.622831 Fe\n0.617130 0.636456 0.408551 Fe\n0.864037 0.882999 0.837850 Fe\n0.868690 0.876238 0.694952 Fe\n0.631310 0.876238 0.194952 Fe\n0.881041 0.634415 0.766744 Fe\n0.117130 0.136456 0.591449 Fe\n0.868690 0.623762 0.194952 Fe\n0.871166 0.873111 0.122831 Fe\n0.635712 0.618912 0.979520 Fe\n0.922122 0.933840 0.622627 B\n0.439709 0.422246 0.233582 B\n0.919356 0.947919 0.337691 B\n0.580644 0.947919 0.837691 B\n0.422122 0.066160 0.877373 B\n0.057993 0.081972 0.949226 B\n0.073138 0.069968 0.805474 B\n0.422122 0.433840 0.377373 B\n0.557993 0.918028 0.550774 B\n0.580644 0.552081 0.337691 B\n0.939709 0.922246 0.766418 B\n0.426862 0.430032 0.805474 B\n0.077878 0.066160 0.377373 B\n0.450828 0.417189 0.091592 B\n0.049172 0.082811 0.091592 B\n0.919356 0.552081 0.837691 B\n0.049172 0.417189 0.591592 B\n0.060291 0.077754 0.233582 B\n0.439709 0.077754 0.733582 B\n0.080644 0.447919 0.162309 B\n0.926862 0.930032 0.194526 B\n0.557993 0.581972 0.050774 B\n0.419356 0.052081 0.162309 B\n0.073138 0.430032 0.305474 B\n0.560291 0.577754 0.766418 B\n0.916826 0.550979 0.979597 B\n0.549172 0.582811 0.908408 B\n0.926862 0.569968 0.694526 B\n0.922122 0.566160 0.122627 B\n0.549172 0.917189 0.408408 B\n0.583174 0.949021 0.979597 B\n0.577878 0.566160 0.622627 B\n0.573138 0.569968 0.194526 B\n0.450828 0.082811 0.591592 B\n0.419356 0.447919 0.662309 B\n0.442007 0.081972 0.449226 B\n0.442007 0.418028 0.949226 B\n0.426862 0.069968 0.305474 B\n0.950828 0.917189 0.908408 B\n0.577878 0.933840 0.122627 B\n0.060291 0.422246 0.733582 B\n0.942007 0.581972 0.550774 B\n0.916826 0.949021 0.479597 B\n0.083174 0.050979 0.520403 B\n0.077878 0.433840 0.877373 B\n0.583174 0.550979 0.479597 B\n0.573138 0.930032 0.694526 B\n0.083174 0.449021 0.020403 B\n0.416826 0.050979 0.020403 B\n0.080644 0.052081 0.662309 B\n0.560291 0.922246 0.266418 B\n0.416826 0.449021 0.520403 B\n0.942007 0.918028 0.050774 B\n0.950828 0.582811 0.408408 B\n0.939709 0.577754 0.266418 B\n0.057993 0.418028 0.449226 B\n",
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"density": 7.838682107312142,
"density_atomic": 0.09669672108164551,
"volume": 1323.7263742575478,
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"formula_full": "Gd16 Fe56 B56",
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"updated_at": "2021-11-28T01:34:29.510000Z",
"spacegroup": 56
},
{
"id": "mp-651051",
"created_at": "2022-09-04T14:46:07.370274Z",
"structure_string": "Te8 W12 C60 O60\n1.0\n11.022666 0.000000 0.000000\n0.000000 11.022666 0.000000\n0.000000 0.000000 21.566236\nTe W C O\n8 12 60 60\ndirect\n0.036204 0.118053 0.782283 Te\n0.536204 0.381947 0.967717 Te\n0.118053 0.036204 0.217717 Te\n0.963796 0.881947 0.282283 Te\n0.881947 0.963796 0.717717 Te\n0.381947 0.536204 0.032283 Te\n0.463796 0.618053 0.467717 Te\n0.618053 0.463796 0.532283 Te\n0.813423 0.779838 0.802474 W\n0.720162 0.313423 0.052474 W\n0.779838 0.813423 0.197526 W\n0.279838 0.686577 0.552474 W\n0.211506 0.788494 0.250000 W\n0.686577 0.279838 0.447526 W\n0.711506 0.711506 0.500000 W\n0.220162 0.186577 0.697526 W\n0.186577 0.220162 0.302474 W\n0.788494 0.211506 0.750000 W\n0.288494 0.288494 0.000000 W\n0.313423 0.720162 0.947526 W\n0.724709 0.149812 0.835057 C\n0.843518 0.843518 0.500000 C\n0.112338 0.648424 0.292293 C\n0.165430 0.714087 0.477731 C\n0.268721 0.860738 0.891052 C\n0.275291 0.850188 0.335057 C\n0.231279 0.360738 0.358948 C\n0.149812 0.724709 0.164943 C\n0.661642 0.133821 0.052076 C\n0.860738 0.268721 0.108948 C\n0.148424 0.387662 0.042293 C\n0.768721 0.639262 0.858948 C\n0.224709 0.350188 0.914943 C\n0.133821 0.661642 0.947924 C\n0.214087 0.334570 0.227731 C\n0.156482 0.156482 0.000000 C\n0.725357 0.994436 0.200345 C\n0.351576 0.887662 0.207707 C\n0.145576 0.118048 0.381581 C\n0.360738 0.231279 0.641052 C\n0.343518 0.656482 0.250000 C\n0.354424 0.618048 0.868419 C\n0.665430 0.785913 0.272269 C\n0.618048 0.354424 0.131581 C\n0.866179 0.338358 0.447924 C\n0.612338 0.851576 0.457707 C\n0.387662 0.148424 0.957707 C\n0.854424 0.881952 0.881581 C\n0.494436 0.774643 0.950345 C\n0.656482 0.343518 0.750000 C\n0.338358 0.866179 0.552076 C\n0.285913 0.834570 0.022269 C\n0.851576 0.612338 0.542293 C\n0.881952 0.854424 0.118419 C\n0.366179 0.161642 0.302076 C\n0.645576 0.381952 0.368419 C\n0.350188 0.224709 0.085057 C\n0.648424 0.112338 0.707707 C\n0.994436 0.725357 0.799655 C\n0.334570 0.214087 0.772269 C\n0.639262 0.768721 0.141052 C\n0.850188 0.275291 0.664943 C\n0.775291 0.649812 0.414943 C\n0.161642 0.366179 0.697924 C\n0.505564 0.225357 0.450345 C\n0.785913 0.665430 0.727731 C\n0.274643 0.005564 0.700345 C\n0.774643 0.494436 0.049655 C\n0.005564 0.274643 0.299655 C\n0.714087 0.165430 0.522269 C\n0.633821 0.838358 0.802076 C\n0.731279 0.139262 0.391052 C\n0.649812 0.775291 0.585057 C\n0.225357 0.505564 0.549655 C\n0.887662 0.351576 0.792293 C\n0.139262 0.731279 0.608948 C\n0.834570 0.285913 0.977731 C\n0.118048 0.145576 0.618419 C\n0.838358 0.633821 0.197924 C\n0.381952 0.645576 0.631581 C\n0.185079 0.381501 0.867822 O\n0.618599 0.434317 0.323795 O\n0.618499 0.814921 0.632178 O\n0.871129 0.533495 0.197469 O\n0.437322 0.066326 0.935951 O\n0.057726 0.756498 0.641151 O\n0.933674 0.562678 0.564049 O\n0.942274 0.243502 0.141151 O\n0.743502 0.557726 0.891151 O\n0.305390 0.904805 0.702702 O\n0.881501 0.314921 0.617822 O\n0.033495 0.628871 0.947469 O\n0.934317 0.881401 0.073795 O\n0.565683 0.381401 0.176205 O\n0.118599 0.065683 0.426205 O\n0.095195 0.694610 0.797298 O\n0.224015 0.405187 0.187683 O\n0.594813 0.775985 0.312317 O\n0.256498 0.442274 0.391151 O\n0.062678 0.566326 0.314049 O\n0.275985 0.905187 0.062317 O\n0.562678 0.933674 0.435951 O\n0.966505 0.371129 0.447469 O\n0.371129 0.966505 0.552531 O\n0.314921 0.881501 0.382178 O\n0.628871 0.033495 0.052531 O\n0.566326 0.062678 0.685951 O\n0.417780 0.582220 0.250000 O\n0.685079 0.118499 0.882178 O\n0.814921 0.618499 0.367822 O\n0.405187 0.224015 0.812317 O\n0.724015 0.094813 0.562317 O\n0.582220 0.417780 0.750000 O\n0.118499 0.685079 0.117822 O\n0.881401 0.934317 0.926205 O\n0.917780 0.917780 0.500000 O\n0.904805 0.305390 0.297298 O\n0.065683 0.118599 0.573795 O\n0.381501 0.185079 0.132178 O\n0.905187 0.275985 0.937683 O\n0.404805 0.194610 0.452702 O\n0.066326 0.437322 0.064049 O\n0.775985 0.594813 0.687683 O\n0.694610 0.095195 0.202702 O\n0.466505 0.128871 0.302531 O\n0.595195 0.805390 0.952702 O\n0.937322 0.433674 0.814049 O\n0.243502 0.942274 0.858849 O\n0.128871 0.466505 0.697469 O\n0.194610 0.404805 0.547298 O\n0.094813 0.724015 0.437683 O\n0.082220 0.082220 0.000000 O\n0.756498 0.057726 0.358849 O\n0.533495 0.871129 0.802531 O\n0.442274 0.256498 0.608849 O\n0.557726 0.743502 0.108849 O\n0.381401 0.565683 0.823795 O\n0.805390 0.595195 0.047298 O\n0.433674 0.937322 0.185951 O\n0.434317 0.618599 0.676205 O\n",
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0.800711 Se\n0.500992 0.866871 0.199289 Se\n0.501139 0.354351 0.186228 Se\n0.001139 0.145649 0.813772 Se\n0.498861 0.645649 0.813772 Se\n0.998861 0.854351 0.186228 Se\n0.793843 0.240856 0.074162 Se\n0.293843 0.259144 0.925838 Se\n0.206157 0.759144 0.925838 Se\n0.706157 0.740856 0.074162 Se\n0.257654 0.847948 0.324827 Se\n0.757654 0.652052 0.675173 Se\n0.742346 0.152052 0.675173 Se\n0.242346 0.347948 0.324827 Se\n0.452843 0.846346 0.452685 Se\n0.952843 0.653654 0.547315 Se\n0.547157 0.153654 0.547315 Se\n0.047157 0.346346 0.452685 Se\n0.956476 0.857674 0.440608 Se\n0.456476 0.642326 0.559392 Se\n0.043524 0.142326 0.559392 Se\n0.543524 0.357674 0.440608 Se\n0.443268 0.662629 0.306852 Se\n0.943268 0.837371 0.693148 Se\n0.556732 0.337371 0.693148 Se\n0.056732 0.162629 0.306852 Se\n0.176273 0.666961 0.425870 Se\n0.676273 0.833039 0.574130 Se\n0.823727 0.333039 0.574130 Se\n0.323727 0.166961 0.425870 Se\n0.943412 0.675166 0.307803 Se\n0.443412 0.824834 0.692197 Se\n0.056588 0.324834 0.692197 Se\n0.556588 0.175166 0.307803 Se\n0.745413 0.274228 0.909430 O\n0.245413 0.225772 0.090570 O\n0.254587 0.725772 0.090570 O\n0.754587 0.774228 0.909430 O\n0.473247 0.698822 0.191754 O\n0.973247 0.801178 0.808246 O\n0.526753 0.301178 0.808246 O\n0.026753 0.198822 0.191754 O\n0.188971 0.563462 0.187759 O\n0.688971 0.936538 0.812241 O\n0.811029 0.436538 0.812241 O\n0.311029 0.063462 0.187759 O\n0.459760 0.572167 0.070584 O\n0.959760 0.927833 0.929416 O\n0.540240 0.427833 0.929416 O\n0.040240 0.072167 0.070584 O\n0.966404 0.579642 0.068775 O\n0.466404 0.920358 0.931225 O\n0.033596 0.420358 0.931225 O\n0.533596 0.079642 0.068775 O\n0.963070 0.697892 0.189218 O\n0.463070 0.802108 0.810782 O\n0.036930 0.302108 0.810782 O\n0.536930 0.197892 0.189218 O\n0.722112 0.636670 0.409802 O\n0.222112 0.863330 0.590198 O\n0.277888 0.363330 0.590198 O\n0.777888 0.136670 0.409802 O\n0.786263 0.874743 0.312158 O\n0.286263 0.625257 0.687842 O\n0.213737 0.125257 0.687842 O\n0.713737 0.374743 0.312158 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},
{
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"structure_string": "Ca32 Ti4 Mn28 O80\n1.0\n11.034405 -0.045242 -0.209710\n-0.058270 15.453449 -0.016838\n-0.206028 -0.006170 11.186111\nCa Ti Mn O\n32 4 28 80\ndirect\n0.995402 0.110719 0.523576 Ca\n0.982429 0.122601 0.022362 Ca\n0.993802 0.614115 0.518842 Ca\n0.987344 0.614455 0.018479 Ca\n0.542732 0.130377 0.476585 Ca\n0.546181 0.121925 0.981685 Ca\n0.545569 0.628847 0.479800 Ca\n0.549175 0.628306 0.976843 Ca\n0.517971 0.372111 0.996255 Ca\n0.516873 0.373074 0.482181 Ca\n0.526374 0.871791 0.984357 Ca\n0.517526 0.870990 0.475688 Ca\n0.960384 0.383753 0.009465 Ca\n0.958122 0.386834 0.511082 Ca\n0.956907 0.879215 0.007323 Ca\n0.953788 0.880465 0.515146 Ca\n0.246344 0.394416 0.259856 Ca\n0.238910 0.398589 0.756459 Ca\n0.243872 0.884968 0.279685 Ca\n0.237205 0.894001 0.750187 Ca\n0.757251 0.375953 0.255651 Ca\n0.765167 0.377926 0.764626 Ca\n0.743993 0.869986 0.253350 Ca\n0.747162 0.869243 0.753813 Ca\n0.226315 0.125769 0.239109 Ca\n0.223957 0.117114 0.736431 Ca\n0.225317 0.619483 0.249535 Ca\n0.225946 0.618324 0.741322 Ca\n0.773785 0.118431 0.252131 Ca\n0.776438 0.122296 0.752678 Ca\n0.780095 0.622323 0.255093 Ca\n0.783444 0.623340 0.755146 Ca\n0.992789 0.992276 0.268744 Ti\n0.243602 0.974923 0.025972 Ti\n0.262700 0.245925 0.946739 Ti\n0.994546 0.252993 0.278757 Ti\n0.991632 0.996532 0.758779 Mn\n0.995436 0.496578 0.261632 Mn\n0.997778 0.497242 0.760161 Mn\n0.502603 0.995841 0.228570 Mn\n0.502648 0.987209 0.723631 Mn\n0.505327 0.494983 0.233070 Mn\n0.505762 0.488724 0.732989 Mn\n0.242563 0.003370 0.512884 Mn\n0.236406 0.509827 0.023512 Mn\n0.244292 0.501605 0.516228 Mn\n0.749403 0.000234 0.995296 Mn\n0.740531 0.001960 0.498699 Mn\n0.744518 0.501112 0.998760 Mn\n0.743953 0.502296 0.500141 Mn\n0.270908 0.246626 0.457115 Mn\n0.273616 0.738303 0.951581 Mn\n0.271957 0.741325 0.463578 Mn\n0.754302 0.247011 0.003814 Mn\n0.753682 0.248978 0.504982 Mn\n0.758144 0.747785 0.003608 Mn\n0.755458 0.747971 0.503684 Mn\n0.993055 0.253875 0.765376 Mn\n0.997118 0.751565 0.268850 Mn\n0.001487 0.754980 0.766082 Mn\n0.513856 0.247881 0.247256 Mn\n0.504227 0.252353 0.756204 Mn\n0.507582 0.745304 0.245307 Mn\n0.507746 0.746169 0.746689 Mn\n0.593373 0.251398 0.093391 O\n0.557636 0.252756 0.592232 O\n0.592929 0.755480 0.091970 O\n0.588076 0.757466 0.591235 O\n0.397911 0.186439 0.345500 O\n0.390388 0.187930 0.874141 O\n0.398811 0.681197 0.353465 O\n0.400813 0.675734 0.849315 O\n0.934144 0.233827 0.423463 O\n0.903268 0.238190 0.919261 O\n0.906857 0.735200 0.422704 O\n0.910114 0.737020 0.921218 O\n0.162735 0.260203 0.296902 O\n0.172337 0.256755 0.803390 O\n0.166395 0.752304 0.308441 O\n0.174799 0.756150 0.793346 O\n0.663015 0.225881 0.351330 O\n0.656030 0.226396 0.856126 O\n0.658181 0.728801 0.353196 O\n0.659819 0.729172 0.853496 O\n0.865525 0.265838 0.154159 O\n0.855103 0.272964 0.653446 O\n0.859153 0.773690 0.152566 O\n0.859459 0.774469 0.652099 O\n0.346558 0.512977 0.162171 O\n0.350782 0.510787 0.662458 O\n0.352922 0.033828 0.127672 O\n0.346959 0.012912 0.656056 O\n0.847733 0.484357 0.142095 O\n0.849708 0.483494 0.643100 O\n0.864837 0.979329 0.156971 O\n0.838842 0.980365 0.643585 O\n0.162259 0.008957 0.356958 O\n0.196567 0.012069 0.878060 O\n0.157550 0.505598 0.367139 O\n0.160472 0.506884 0.869548 O\n0.638977 0.023795 0.347469 O\n0.624930 0.022042 0.834670 O\n0.633645 0.524124 0.348504 O\n0.634929 0.521523 0.842730 O\n0.893690 0.013902 0.400466 O\n0.896426 0.017022 0.899669 O\n0.887791 0.518214 0.397183 O\n0.889293 0.513660 0.894513 O\n0.097480 0.469527 0.125732 O\n0.099223 0.474074 0.625094 O\n0.109971 0.964015 0.117314 O\n0.095243 0.977407 0.622724 O\n0.591508 0.497798 0.083206 O\n0.589881 0.494719 0.584910 O\n0.600744 0.990882 0.082955 O\n0.584508 0.995025 0.575407 O\n0.978684 0.376178 0.300815 O\n0.993978 0.374220 0.800671 O\n0.002421 0.874322 0.306257 O\n0.008347 0.877600 0.805546 O\n0.473558 0.372441 0.273615 O\n0.458062 0.378167 0.796416 O\n0.460669 0.872099 0.274994 O\n0.463155 0.873236 0.783604 O\n0.002378 0.123976 0.233827 O\n0.002302 0.127924 0.730172 O\n0.999438 0.627286 0.227271 O\n0.001552 0.629837 0.728527 O\n0.181565 0.177367 0.044596 O\n0.211463 0.133928 0.531323 O\n0.205785 0.636448 0.040210 O\n0.212256 0.630729 0.535903 O\n0.757328 0.122582 0.040496 O\n0.753559 0.125662 0.541576 O\n0.757689 0.626621 0.038133 O\n0.752691 0.624982 0.542710 O\n0.299313 0.378219 0.486271 O\n0.298352 0.354781 0.004362 O\n0.295693 0.876703 0.490274 O\n0.304565 0.865374 0.006418 O\n0.741882 0.374673 0.465258 O\n0.741488 0.372813 0.973150 O\n0.740872 0.876176 0.463420 O\n0.746195 0.875080 0.963484 O\n",
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"formula_full": "Ca32 Ti4 Mn28 O80",
"formula_reduced": "Ca8TiMn7O20",
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"updated_at": "2021-11-28T01:35:19.558000Z",
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},
{
"id": "mp-1076887",
"created_at": "2022-09-04T14:44:14.142255Z",
"structure_string": "K20 Na12 Ta4 Nb28 O80\n1.0\n-0.019122 0.011368 11.535947\n11.607593 -0.026591 -0.019038\n-5.831720 15.766947 -5.743311\nK Na Ta Nb O\n20 12 4 28 80\ndirect\n0.304799 0.064186 0.121096 K\n0.311955 0.563108 0.114997 K\n0.796641 0.061051 0.107869 K\n0.811670 0.561853 0.120499 K\n0.813076 0.570228 0.621571 K\n0.201847 0.935921 0.389042 K\n0.190989 0.930684 0.878534 K\n0.691766 0.442139 0.383814 K\n0.684709 0.423917 0.879019 K\n0.694620 0.938190 0.382016 K\n0.689563 0.919055 0.875357 K\n0.046481 0.296308 0.111302 K\n0.062063 0.797170 0.116352 K\n0.555216 0.311757 0.120087 K\n0.561141 0.806279 0.119885 K\n0.438395 0.194397 0.382073 K\n0.453008 0.703198 0.390250 K\n0.446766 0.703506 0.889311 K\n0.948626 0.693458 0.382127 K\n0.936166 0.694057 0.876985 K\n0.297636 0.076711 0.604628 Na\n0.302235 0.569202 0.602109 Na\n0.801396 0.067270 0.599557 Na\n0.203749 0.440823 0.404448 Na\n0.200449 0.431274 0.896410 Na\n0.049929 0.281183 0.605096 Na\n0.058416 0.792809 0.607904 Na\n0.553946 0.288403 0.603704 Na\n0.555413 0.788893 0.608263 Na\n0.442309 0.210642 0.896275 Na\n0.956778 0.215600 0.406345 Na\n0.948314 0.211733 0.898905 Na\n0.999089 0.998229 0.000398 Ta\n0.999459 0.496190 0.999114 Ta\n0.499172 0.999641 0.998859 Ta\n0.250528 0.747475 0.999010 Ta\n0.004242 0.001364 0.501583 Nb\n0.007623 0.502689 0.504119 Nb\n0.507421 0.004233 0.507267 Nb\n0.499976 0.497971 0.997354 Nb\n0.506523 0.501748 0.503122 Nb\n0.249662 0.249545 0.999255 Nb\n0.255928 0.254123 0.504224 Nb\n0.258639 0.752889 0.504763 Nb\n0.744706 0.247175 0.997106 Nb\n0.755783 0.250229 0.501385 Nb\n0.750704 0.746201 0.000536 Nb\n0.758154 0.753084 0.503834 Nb\n0.096344 0.090713 0.254070 Nb\n0.085280 0.086803 0.746533 Nb\n0.145382 0.581249 0.253883 Nb\n0.139489 0.567504 0.749646 Nb\n0.626684 0.107602 0.250920 Nb\n0.582685 0.079734 0.745951 Nb\n0.618053 0.610760 0.250948 Nb\n0.590503 0.571001 0.744376 Nb\n0.346292 0.412418 0.253239 Nb\n0.341979 0.424921 0.746234 Nb\n0.370814 0.891254 0.253589 Nb\n0.371968 0.927629 0.745990 Nb\n0.872556 0.391734 0.251877 Nb\n0.865610 0.391474 0.747205 Nb\n0.897955 0.927924 0.253464 Nb\n0.874966 0.936211 0.747773 Nb\n0.126241 0.127478 0.502472 O\n0.117654 0.117381 0.995864 O\n0.132114 0.625056 0.501796 O\n0.121372 0.615992 0.987744 O\n0.629839 0.127681 0.502997 O\n0.612912 0.118462 0.989276 O\n0.631898 0.630922 0.505186 O\n0.628187 0.624611 0.999715 O\n0.121093 0.368962 0.993392 O\n0.134113 0.380920 0.509346 O\n0.121512 0.870270 0.995317 O\n0.139821 0.881174 0.514939 O\n0.619810 0.369672 0.995269 O\n0.632554 0.379822 0.510362 O\n0.621775 0.876856 0.999396 O\n0.640504 0.886719 0.518568 O\n0.378600 0.127812 0.503652 O\n0.370624 0.121797 0.993012 O\n0.378772 0.624037 0.502271 O\n0.367367 0.624128 0.992784 O\n0.876836 0.121737 0.492899 O\n0.871953 0.113328 0.988706 O\n0.883642 0.627050 0.502737 O\n0.878698 0.617359 0.997273 O\n0.370117 0.370355 0.994915 O\n0.379827 0.378663 0.508156 O\n0.371669 0.875427 0.997802 O\n0.388272 0.882230 0.515329 O\n0.875597 0.371356 0.997577 O\n0.889044 0.378661 0.512565 O\n0.873429 0.869905 0.991820 O\n0.886224 0.881021 0.509249 O\n0.052761 0.058551 0.125684 O\n0.061024 0.090771 0.635347 O\n0.075233 0.556857 0.126777 O\n0.092007 0.591611 0.643666 O\n0.559868 0.068929 0.122483 O\n0.568226 0.102315 0.642108 O\n0.560673 0.564213 0.125023 O\n0.570751 0.583684 0.636438 O\n0.436977 0.434274 0.373361 O\n0.428544 0.435575 0.861174 O\n0.441851 0.933408 0.377918 O\n0.434042 0.920665 0.857820 O\n0.942512 0.425828 0.375426 O\n0.932130 0.412240 0.866912 O\n0.948772 0.925484 0.369609 O\n0.938082 0.920266 0.856182 O\n0.303722 0.316935 0.128906 O\n0.316327 0.304074 0.636196 O\n0.308813 0.806718 0.121599 O\n0.341310 0.796198 0.642356 O\n0.807834 0.304653 0.123333 O\n0.834746 0.283525 0.634198 O\n0.828133 0.819644 0.131353 O\n0.852504 0.807353 0.645526 O\n0.183518 0.189218 0.373209 O\n0.176259 0.183360 0.862131 O\n0.196972 0.690055 0.373065 O\n0.194526 0.690256 0.859984 O\n0.688482 0.197431 0.373510 O\n0.674536 0.179974 0.859604 O\n0.691280 0.696618 0.377967 O\n0.675709 0.671372 0.862072 O\n0.484603 0.012951 0.248671 O\n0.409669 0.097560 0.747023 O\n0.479877 0.519846 0.252033 O\n0.417196 0.574001 0.735794 O\n0.932131 0.105768 0.264813 O\n0.912012 0.106406 0.748702 O\n0.981992 0.515513 0.248121 O\n0.970532 0.520788 0.748096 O\n0.183697 0.416622 0.266114 O\n0.168579 0.395023 0.748788 O\n0.229703 0.982121 0.250617 O\n0.196709 0.953934 0.734796 O\n0.739588 0.493524 0.251383 O\n0.701237 0.438427 0.735044 O\n0.732290 0.981492 0.249289 O\n0.697753 0.950406 0.733935 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Na",
"Ta",
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],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 4.456189333750333,
"density_atomic": 0.06823907354022032,
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"volume_molar": 8.825062310452576,
"formula_full": "K20 Na12 Ta4 Nb28 O80",
"formula_reduced": "K5Na3TaNb7O20",
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"band_gap": 0.0,
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"total_magnetization": 5.1115787,
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"updated_at": "2021-11-28T01:36:25.273000Z",
"spacegroup": 1
},
{
"id": "mp-667353",
"created_at": "2022-09-04T14:44:02.563374Z",
"structure_string": "Rb12 Ce8 N36 O108\n1.0\n13.976113 0.000000 0.000000\n0.000000 13.976113 0.000000\n0.000000 0.000000 13.976113\nRb Ce N O\n12 8 36 108\ndirect\n0.304504 0.445496 0.875000 Rb\n0.125000 0.804504 0.054504 Rb\n0.375000 0.195496 0.554504 Rb\n0.554504 0.375000 0.195496 Rb\n0.195496 0.554504 0.375000 Rb\n0.054504 0.125000 0.804504 Rb\n0.625000 0.695496 0.945496 Rb\n0.875000 0.304504 0.445496 Rb\n0.695496 0.945496 0.625000 Rb\n0.445496 0.875000 0.304504 Rb\n0.804504 0.054504 0.125000 Rb\n0.945496 0.625000 0.695496 Rb\n0.694933 0.305067 0.805067 Ce\n0.194933 0.194933 0.194933 Ce\n0.305067 0.805067 0.694933 Ce\n0.805067 0.694933 0.305067 Ce\n0.944933 0.444933 0.055067 Ce\n0.444933 0.055067 0.944933 Ce\n0.055067 0.944933 0.444933 Ce\n0.555067 0.555067 0.555067 Ce\n0.766164 0.625000 0.516164 N\n0.846310 0.388322 0.672922 N\n0.077078 0.361678 0.903690 N\n0.233836 0.125000 0.983836 N\n0.327078 0.346310 0.111678 N\n0.422922 0.638322 0.403690 N\n0.983836 0.233836 0.125000 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"elements": [
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],
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"formula_full": "Rb12 Ce8 N36 O108",
"formula_reduced": "Rb3Ce2(NO3)9",
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"energy": -1132.41019653,
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"updated_at": "2021-11-28T01:36:21.874000Z",
"spacegroup": 213
},
{
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O\n0.709048 0.274054 0.968963 O\n0.337840 0.071004 0.860741 O\n0.973034 0.461577 0.888477 O\n0.368693 0.802069 0.145577 O\n0.753721 0.813238 0.881843 O\n0.716125 0.015506 0.477858 O\n0.090617 0.270603 0.764227 O\n0.710710 0.472642 0.556698 O\n0.373364 0.192038 0.949949 O\n0.327384 0.593612 0.145628 O\n0.367369 0.604458 0.944843 O\n0.026966 0.538423 0.111523 O\n0.631307 0.802069 0.645577 O\n0.290952 0.274054 0.468963 O\n0.761053 0.415000 0.674551 O\n0.685204 0.005411 0.647440 O\n0.325661 0.213692 0.587373 O\n0.665366 0.613069 0.284342 O\n0.334679 0.326221 0.834727 O\n0.710710 0.527358 0.943302 O\n0.665366 0.386931 0.215658 O\n0.909383 0.270603 0.264227 O\n0.665321 0.673779 0.165273 O\n0.761053 0.585000 0.825449 O\n0.626636 0.192038 0.449949 O\n0.632631 0.395542 0.055157 O\n0.373364 0.807962 0.550051 O\n0.283875 0.984494 0.522142 O\n0.289290 0.527358 0.443302 O\n0.603478 0.205921 0.248004 O\n0.662160 0.071004 0.360741 O\n0.986096 0.071247 0.677016 O\n0.672616 0.406388 0.854372 O\n0.603478 0.794079 0.251996 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Na",
"Ti",
"P",
"O"
],
"chemical_system": "Na-O-P-Ti",
"density": 2.711603331655081,
"density_atomic": 0.07556348745204725,
"volume": 2117.424769489846,
"volume_molar": 7.969643756611503,
"formula_full": "Na40 Ti10 P20 O90",
"formula_reduced": "Na4TiP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1131.8835123699998,
"energy_per_atom": -7.074271952312499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1070.05351237,
"band_gap": 2.5735,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.122000Z",
"spacegroup": 13
}
]
}