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{
"id": "mp-1196668",
"created_at": "2022-09-04T14:45:32.147699Z",
"structure_string": "Ce2 P8 H100 C24 Cl6 O22\n1.0\n10.540767 -0.066548 1.377752\n2.592295 10.355965 3.775536\n-0.010185 -0.086665 16.147112\nCe P H C Cl O\n2 8 100 24 6 22\ndirect\n0.825725 0.552526 0.762166 Ce\n0.174275 0.447474 0.237834 Ce\n0.542411 0.467062 0.692574 P\n0.457589 0.532938 0.307426 P\n0.863667 0.719177 0.919794 P\n0.136333 0.280823 0.080206 P\n0.780921 0.869903 0.571760 P\n0.219079 0.130097 0.428240 P\n0.025390 0.217955 0.779055 P\n0.974610 0.782045 0.220945 P\n0.539671 0.628212 0.553849 H\n0.460329 0.371788 0.446151 H\n0.377913 0.609651 0.593697 H\n0.622087 0.390349 0.406303 H\n0.456967 0.695268 0.638860 H\n0.543033 0.304732 0.361140 H\n0.468799 0.353512 0.835663 H\n0.531201 0.646488 0.164337 H\n0.417593 0.524413 0.814742 H\n0.582407 0.475587 0.185258 H\n0.335338 0.446958 0.765454 H\n0.664662 0.553042 0.234546 H\n0.583722 0.246533 0.695922 H\n0.416278 0.753467 0.304078 H\n0.446792 0.346358 0.631662 H\n0.553208 0.653642 0.368338 H\n0.610630 0.351718 0.587911 H\n0.389370 0.648282 0.412089 H\n0.724827 0.884038 0.812754 H\n0.275173 0.115962 0.187246 H\n0.800345 0.949815 0.874685 H\n0.199655 0.050185 0.125315 H\n0.894039 0.888178 0.789934 H\n0.105961 0.111822 0.210066 H\n0.089253 0.719623 0.910421 H\n0.910747 0.280377 0.089579 H\n0.000256 0.791525 0.990757 H\n0.999744 0.208475 0.009243 H\n0.040905 0.620523 0.016007 H\n0.959095 0.379477 0.983993 H\n0.648343 0.713407 0.985892 H\n0.351657 0.286593 0.014108 H\n0.774415 0.618155 0.061261 H\n0.225585 0.381845 0.938739 H\n0.731585 0.790201 0.034469 H\n0.268415 0.209799 0.965531 H\n0.795802 0.048412 0.616712 H\n0.204198 0.951588 0.383288 H\n0.731946 0.100488 0.509946 H\n0.268054 0.899512 0.490054 H\n0.630369 0.047160 0.606602 H\n0.369631 0.952840 0.393398 H\n0.008857 0.866410 0.552909 H\n0.991143 0.133590 0.447091 H\n0.970583 0.761410 0.503763 H\n0.029417 0.238590 0.496237 H\n0.928622 0.932679 0.450050 H\n0.071378 0.067321 0.549950 H\n0.570778 0.870450 0.533919 H\n0.429222 0.129550 0.466081 H\n0.667222 0.935603 0.438389 H\n0.332778 0.064397 0.561611 H\n0.698474 0.764924 0.490215 H\n0.301526 0.235076 0.509785 H\n0.962515 0.071195 0.913026 H\n0.037484 0.928805 0.086974 H\n0.088901 0.992188 0.849788 H\n0.911099 0.007812 0.150212 H\n0.129959 0.078733 0.912737 H\n0.870041 0.921267 0.087263 H\n0.823638 0.185338 0.752030 H\n0.176362 0.814662 0.247970 H\n0.900847 0.267126 0.652409 H\n0.099153 0.732874 0.347591 H\n0.961999 0.096284 0.702874 H\n0.038001 0.903716 0.297126 H\n0.170481 0.301915 0.659947 H\n0.829519 0.698085 0.340053 H\n0.252778 0.216034 0.760525 H\n0.747222 0.783966 0.239475 H\n0.209291 0.127808 0.699544 H\n0.790709 0.872192 0.300456 H\n0.699820 0.333014 0.906918 H\n0.300180 0.666986 0.093082 H\n0.713295 0.416851 0.962616 H\n0.286705 0.583149 0.037384 H\n0.111193 0.582965 0.665777 H\n0.888807 0.417035 0.334223 H\n0.092751 0.673046 0.724756 H\n0.907249 0.326954 0.275244 H\n0.999561 0.525440 0.586348 H\n0.000439 0.474560 0.413652 H\n0.864306 0.505593 0.569022 H\n0.135694 0.494407 0.430978 H\n0.567418 0.782687 0.761941 H\n0.432582 0.217313 0.238059 H\n0.532940 0.672271 0.841821 H\n0.467060 0.327729 0.158179 H\n0.304977 0.750004 0.846830 H\n0.695023 0.249996 0.153170 H\n0.354282 0.764540 0.930318 H\n0.645718 0.235460 0.069682 H\n0.379865 0.916917 0.725083 H\n0.620135 0.083083 0.274917 H\n0.459020 0.975020 0.772253 H\n0.540980 0.024980 0.227747 H\n0.580578 0.018546 0.079298 H\n0.419422 0.981454 0.920702 H\n0.476087 0.937386 0.112989 H\n0.523913 0.062614 0.887011 H\n0.472003 0.615197 0.611766 C\n0.527997 0.384803 0.388234 C\n0.430036 0.446009 0.786451 C\n0.569964 0.553991 0.213549 C\n0.546295 0.340136 0.647564 C\n0.453705 0.659864 0.352436 C\n0.815938 0.876083 0.841425 C\n0.184062 0.123917 0.158575 C\n0.013098 0.712004 0.963479 C\n0.986902 0.287996 0.036521 C\n0.742668 0.709028 0.008930 C\n0.257332 0.290972 0.991070 C\n0.729777 0.032645 0.576593 C\n0.270223 0.967355 0.423407 C\n0.937588 0.856378 0.513669 C\n0.062412 0.143622 0.486331 C\n0.668592 0.859078 0.501557 C\n0.331408 0.140922 0.498443 C\n0.054169 0.076642 0.873413 C\n0.945831 0.923358 0.126587 C\n0.917177 0.189004 0.714666 C\n0.082823 0.810996 0.285334 C\n0.179312 0.216516 0.718330 C\n0.820688 0.783484 0.281670 C\n0.337211 0.865075 0.041354 Cl\n0.662789 0.134925 0.958646 Cl\n0.191844 0.529047 0.544354 Cl\n0.808156 0.470953 0.455646 Cl\n0.193496 0.844854 0.726895 Cl\n0.806504 0.155146 0.273105 Cl\n0.678831 0.463867 0.714400 O\n0.321169 0.536133 0.285600 O\n0.880862 0.610522 0.879748 O\n0.119138 0.389478 0.120252 O\n0.782608 0.771606 0.662394 O\n0.217392 0.228394 0.337606 O\n0.969975 0.341496 0.803436 O\n0.030025 0.658504 0.196564 O\n0.712194 0.418835 0.901841 O\n0.287806 0.581165 0.098158 O\n0.064175 0.600310 0.719196 O\n0.935825 0.399690 0.280804 O\n0.909028 0.524810 0.611458 O\n0.090972 0.475190 0.388542 O\n0.603417 0.691613 0.797098 O\n0.396583 0.308387 0.202902 O\n0.361074 0.702785 0.897794 O\n0.638926 0.297215 0.102206 O\n0.464206 0.939258 0.723031 O\n0.535794 0.060742 0.276969 O\n0.543128 0.965304 0.133724 O\n0.456872 0.034696 0.866276 O\n",
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"C",
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"density": 1.391171766708662,
"density_atomic": 0.09159328154330164,
"volume": 1768.6886774922775,
"volume_molar": 6.574871713874531,
"formula_full": "Ce2 P8 H100 C24 Cl6 O22",
"formula_reduced": "CeP4H50C12Cl3O11",
"formula_anonymous": "AB3C4D11E12F50",
"energy": -862.32605629,
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"spacegroup": 2
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{
"id": "mp-1042908",
"created_at": "2022-09-04T14:45:32.166828Z",
"structure_string": "Ca3 V6 Fe4 O24\n1.0\n6.879780 0.000000 0.000000\n-2.078928 8.376752 0.000000\n-2.799686 -3.527505 9.042638\nCa V Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Ca\n0.291238 0.306428 0.795734 Ca\n0.708762 0.693572 0.204266 Ca\n0.786990 0.336444 0.738713 V\n0.213010 0.663556 0.261287 V\n0.888047 0.905211 0.666366 V\n0.397015 0.744226 0.863629 V\n0.111953 0.094789 0.333634 V\n0.602985 0.255774 0.136371 V\n0.374731 0.955920 0.601272 Fe\n0.625269 0.044080 0.398728 Fe\n0.046702 0.210476 0.028043 Fe\n0.953298 0.789524 0.971957 Fe\n0.841741 0.698541 0.580815 O\n0.158259 0.301459 0.419185 O\n0.252527 0.537065 0.736953 O\n0.747473 0.462935 0.263047 O\n0.792520 0.284104 0.557944 O\n0.207480 0.715896 0.442056 O\n0.665142 0.960594 0.575301 O\n0.334858 0.039406 0.424699 O\n0.644499 0.743800 0.981136 O\n0.355501 0.256200 0.018864 O\n0.462197 0.786609 0.272852 O\n0.537803 0.213391 0.727148 O\n0.124845 0.017234 0.648709 O\n0.072072 0.054240 0.143462 O\n0.927928 0.945760 0.856538 O\n0.568194 0.128755 0.239873 O\n0.431806 0.871245 0.760127 O\n0.178116 0.452618 0.181315 O\n0.821884 0.547382 0.818685 O\n0.985719 0.280543 0.850310 O\n0.014281 0.719457 0.149690 O\n0.237207 0.797150 0.961290 O\n0.762793 0.202850 0.038710 O\n0.875155 0.982766 0.351291 O\n",
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"formula_full": "Ca3 V6 Fe4 O24",
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{
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"structure_string": "Yb4 Te10 O26\n1.0\n7.149851 0.000000 0.000000\n-2.193157 8.584146 0.000000\n-0.273413 -0.233389 10.340190\nYb Te O\n4 10 26\ndirect\n0.007002 0.265154 0.759569 Yb\n0.552257 0.479261 0.821395 Yb\n0.447743 0.520739 0.178605 Yb\n0.992998 0.734846 0.240431 Yb\n0.740116 0.394253 0.482725 Te\n0.295176 0.141010 0.024225 Te\n0.137357 0.192557 0.360402 Te\n0.862643 0.807443 0.639598 Te\n0.543429 0.885615 0.303406 Te\n0.704824 0.858990 0.975775 Te\n0.456571 0.114385 0.696594 Te\n0.124248 0.638897 0.905863 Te\n0.259884 0.605747 0.517275 Te\n0.875752 0.361103 0.094137 Te\n0.235121 0.504425 0.811078 O\n0.966170 0.351375 0.556260 O\n0.317421 0.778408 0.218955 O\n0.672055 0.514377 0.615826 O\n0.873387 0.491631 0.904498 O\n0.126613 0.508369 0.095502 O\n0.351999 0.013729 0.880051 O\n0.527432 0.670898 0.999249 O\n0.679936 0.771710 0.783450 O\n0.939873 0.823728 0.029630 O\n0.446857 0.811257 0.483887 O\n0.939423 0.268402 0.272680 O\n0.682579 0.221592 0.781045 O\n0.327945 0.485623 0.384174 O\n0.472568 0.329102 0.000751 O\n0.680703 0.734775 0.288498 O\n0.956454 0.018946 0.672958 O\n0.060127 0.176272 0.970370 O\n0.033830 0.648625 0.443740 O\n0.648001 0.986271 0.119949 O\n0.320064 0.228290 0.216550 O\n0.764879 0.495575 0.188922 O\n0.553143 0.188743 0.516113 O\n0.060577 0.731598 0.727320 O\n0.043546 0.981054 0.327042 O\n0.319297 0.265225 0.711502 O\n",
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{
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"structure_string": "Ba10 Pr2 Y3 Cu15 O35\n1.0\n3.881001 0.000000 0.000000\n0.000000 3.943939 0.000000\n0.000000 0.000000 59.087566\nBa Pr Y Cu O\n10 2 3 15 35\ndirect\n0.500000 0.500000 0.136320 Ba\n0.500000 0.500000 0.936057 Ba\n0.500000 0.500000 0.736302 Ba\n0.500000 0.500000 0.535808 Ba\n0.500000 0.500000 0.335759 Ba\n0.500000 0.500000 0.263698 Ba\n0.500000 0.500000 0.063943 Ba\n0.500000 0.500000 0.863680 Ba\n0.500000 0.500000 0.664241 Ba\n0.500000 0.500000 0.464192 Ba\n0.500000 0.500000 0.600010 Pr\n0.500000 0.500000 0.399990 Pr\n0.500000 0.500000 0.199906 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.800094 Y\n0.000000 0.000000 0.170409 Cu\n0.000000 0.000000 0.970350 Cu\n0.000000 0.000000 0.770419 Cu\n0.000000 0.000000 0.568916 Cu\n0.000000 0.000000 0.368927 Cu\n0.000000 0.000000 0.229581 Cu\n0.000000 0.000000 0.029650 Cu\n0.000000 0.000000 0.829591 Cu\n0.000000 0.000000 0.631073 Cu\n0.000000 0.000000 0.431084 Cu\n0.000000 0.000000 0.299750 Cu\n0.000000 0.000000 0.099942 Cu\n0.000000 0.000000 0.900058 Cu\n0.000000 0.000000 0.700250 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.131713 O\n0.000000 0.000000 0.931755 O\n0.000000 0.000000 0.731879 O\n0.000000 0.000000 0.531523 O\n0.000000 0.000000 0.331363 O\n0.000000 0.000000 0.268121 O\n0.000000 0.000000 0.068245 O\n0.000000 0.000000 0.868287 O\n0.000000 0.000000 0.668637 O\n0.000000 0.000000 0.468477 O\n0.000000 0.500000 0.175585 O\n0.000000 0.500000 0.975547 O\n0.000000 0.500000 0.775566 O\n0.000000 0.500000 0.573759 O\n0.000000 0.500000 0.373735 O\n0.000000 0.500000 0.224434 O\n0.000000 0.500000 0.024453 O\n0.000000 0.500000 0.824415 O\n0.000000 0.500000 0.626265 O\n0.000000 0.500000 0.426241 O\n0.000000 0.500000 0.100019 O\n0.000000 0.500000 0.899981 O\n0.000000 0.500000 0.700316 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.299684 O\n0.500000 0.000000 0.175770 O\n0.500000 0.000000 0.975740 O\n0.500000 0.000000 0.775751 O\n0.500000 0.000000 0.573950 O\n0.500000 0.000000 0.373922 O\n0.500000 0.000000 0.224249 O\n0.500000 0.000000 0.024260 O\n0.500000 0.000000 0.824230 O\n0.500000 0.000000 0.626078 O\n0.500000 0.000000 0.426050 O\n",
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"formula_full": "Ba10 Pr2 Y3 Cu15 O35",
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"spacegroup": 47
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{
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"created_at": "2022-09-04T14:45:32.462436Z",
"structure_string": "Sr1 Si1 O3\n1.0\n3.698902 0.000000 0.000000\n0.000000 3.698902 0.000000\n0.000000 0.000000 3.698902\nSr Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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