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{
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{
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"structure_string": "Na8 Cr2 C12 N12 O20\n1.0\n10.655974 0.000000 0.000000\n0.000000 9.258438 0.000000\n0.000000 8.183753 9.513360\nNa Cr C N O\n8 2 12 12 20\ndirect\n0.166581 0.416070 0.097040 Na\n0.333419 0.416070 0.597040 Na\n0.833419 0.583930 0.902960 Na\n0.666581 0.583930 0.402960 Na\n0.367266 0.713508 0.204302 Na\n0.132734 0.713508 0.704302 Na\n0.632734 0.286492 0.795698 Na\n0.867266 0.286492 0.295698 Na\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.488042 0.853011 0.714446 C\n0.011958 0.853011 0.214446 C\n0.511958 0.146989 0.285554 C\n0.988042 0.146989 0.785554 C\n0.191280 0.992146 0.977127 C\n0.308720 0.992146 0.477127 C\n0.808720 0.007854 0.022873 C\n0.691280 0.007854 0.522873 C\n0.475633 0.257154 0.456891 C\n0.024367 0.257154 0.956891 C\n0.524367 0.742846 0.543109 C\n0.975633 0.742846 0.043109 C\n0.487757 0.775200 0.835257 N\n0.012243 0.775200 0.335257 N\n0.512243 0.224800 0.164743 N\n0.987757 0.224800 0.664743 N\n0.300521 0.976780 0.973550 N\n0.199479 0.976780 0.473550 N\n0.699479 0.023220 0.026450 N\n0.800521 0.023220 0.526450 N\n0.461914 0.403715 0.429982 N\n0.038086 0.403715 0.929982 N\n0.538086 0.596285 0.570018 N\n0.961914 0.596285 0.070018 N\n0.433162 0.154249 0.808139 O\n0.066838 0.154249 0.308139 O\n0.566838 0.845751 0.191861 O\n0.933162 0.845751 0.691861 O\n0.567963 0.590100 0.135196 O\n0.932037 0.590100 0.635196 O\n0.432037 0.409900 0.864804 O\n0.067963 0.409900 0.364804 O\n0.170863 0.449527 0.305983 O\n0.329137 0.449527 0.805983 O\n0.829137 0.550473 0.694017 O\n0.670863 0.550473 0.194017 O\n0.196368 0.185581 0.628421 O\n0.303632 0.185581 0.128421 O\n0.803632 0.814419 0.371579 O\n0.696368 0.814419 0.871579 O\n0.235328 0.696283 0.880022 O\n0.264672 0.696283 0.380022 O\n0.764672 0.303717 0.119978 O\n0.735328 0.303717 0.619978 O\n",
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"formula_full": "Na8 Cr2 C12 N12 O20",
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"spacegroup": 14
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{
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"structure_string": "Dy12 Cr4 S24\n1.0\n3.781903 0.000000 0.000000\n0.000000 13.271301 0.000000\n0.000000 0.000000 15.975210\nDy Cr S\n12 4 24\ndirect\n0.000000 0.550029 0.280591 Dy\n0.000000 0.449971 0.719409 Dy\n0.500000 0.949971 0.780591 Dy\n0.500000 0.050029 0.219409 Dy\n0.000000 0.754430 0.097459 Dy\n0.000000 0.245570 0.902541 Dy\n0.500000 0.745570 0.597459 Dy\n0.500000 0.254430 0.402541 Dy\n0.000000 0.319607 0.148422 Dy\n0.000000 0.680393 0.851578 Dy\n0.500000 0.180393 0.648422 Dy\n0.500000 0.819607 0.351578 Dy\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.120765 0.107436 S\n0.000000 0.879235 0.892564 S\n0.500000 0.379235 0.607436 S\n0.500000 0.620765 0.392564 S\n0.000000 0.187486 0.289437 S\n0.000000 0.812514 0.710563 S\n0.500000 0.312514 0.789437 S\n0.500000 0.687486 0.210563 S\n0.000000 0.179931 0.521403 S\n0.000000 0.820069 0.478597 S\n0.500000 0.320069 0.021403 S\n0.500000 0.679931 0.978597 S\n0.000000 0.523889 0.097169 S\n0.000000 0.476111 0.902831 S\n0.500000 0.976111 0.597169 S\n0.500000 0.023889 0.402831 S\n0.000000 0.103611 0.754536 S\n0.000000 0.896389 0.245464 S\n0.500000 0.396389 0.254536 S\n0.500000 0.603611 0.745464 S\n0.000000 0.417320 0.425366 S\n0.000000 0.582680 0.574634 S\n0.500000 0.082680 0.925366 S\n0.500000 0.917320 0.074634 S\n",
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"spacegroup": 58
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{
"id": "mp-1247134",
"created_at": "2022-09-04T14:48:04.693059Z",
"structure_string": "Mg2 Ti2 W2 S8\n1.0\n6.186041 0.000872 3.571228\n2.045070 6.017521 3.602473\n-0.095875 -0.029772 7.308952\nMg Ti W S\n2 2 2 8\ndirect\n0.873573 0.876099 0.876675 Mg\n0.126343 0.124027 0.123389 Mg\n0.499893 0.499962 0.000320 Ti\n0.499891 0.000239 0.499975 Ti\n0.499085 0.499918 0.499850 W\n0.001134 0.499889 0.499892 W\n0.743761 0.739150 0.739061 S\n0.258732 0.258311 0.724322 S\n0.258681 0.724327 0.258418 S\n0.721059 0.261548 0.261652 S\n0.741249 0.276335 0.740987 S\n0.278971 0.738333 0.738310 S\n0.256359 0.260755 0.260881 S\n0.741273 0.741103 0.276271 S\n",
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"elements": [
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],
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"formula_full": "Mg2 Ti2 W2 S8",
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{
"id": "mp-1310691",
"created_at": "2022-09-04T14:47:56.292636Z",
"structure_string": "Li8 Fe4 Te4 O24\n1.0\n-2.969768 -4.486890 0.008820\n-5.511445 3.002711 -4.221946\n4.858374 -3.261932 -8.336333\nLi Fe Te O\n8 4 4 24\ndirect\n0.926635 0.216368 0.248833 Li\n0.425391 0.716158 0.498399 Li\n0.926690 0.216034 0.748716 Li\n0.425352 0.716116 0.998410 Li\n0.412971 0.205676 0.501710 Li\n0.914454 0.706041 0.751394 Li\n0.413133 0.205687 0.001718 Li\n0.914254 0.705721 0.251183 Li\n0.495035 0.495381 0.249373 Fe\n0.994837 0.995696 0.998686 Fe\n0.994927 0.995831 0.498616 Fe\n0.495214 0.495291 0.749357 Fe\n0.998114 0.498193 0.500193 Te\n0.497812 0.998642 0.749861 Te\n0.998041 0.498100 0.000102 Te\n0.497763 0.998613 0.249873 Te\n0.520074 0.243237 0.311820 O\n0.020231 0.743091 0.561627 O\n0.520091 0.243275 0.811901 O\n0.020228 0.743079 0.061509 O\n0.700016 0.078800 0.101388 O\n0.200740 0.577166 0.351214 O\n0.700116 0.078944 0.601418 O\n0.200960 0.577182 0.851127 O\n0.322832 0.445647 0.587454 O\n0.822497 0.945716 0.837164 O\n0.322805 0.445739 0.087467 O\n0.822378 0.945512 0.337201 O\n0.199697 0.073653 0.153898 O\n0.700066 0.574281 0.403923 O\n0.199888 0.073689 0.653844 O\n0.700209 0.574433 0.903816 O\n0.829850 0.448677 0.662326 O\n0.329775 0.948583 0.911814 O\n0.829790 0.448838 0.162260 O\n0.329697 0.948544 0.411787 O\n0.023031 0.258850 0.434893 O\n0.523326 0.759182 0.684414 O\n0.023135 0.258833 0.934836 O\n0.523142 0.759106 0.184468 O\n",
"nsites": 40,
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{
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"structure_string": "Na2 Fe24 O38\n1.0\n2.987910 -5.175212 0.000000\n2.987910 5.175212 0.000000\n0.000000 0.000000 23.221336\nNa Fe O\n2 24 38\ndirect\n0.333333 0.666667 0.747026 Na\n0.666667 0.333333 0.252974 Na\n0.168364 0.831636 0.889156 Fe\n0.168340 0.831660 0.608683 Fe\n0.333333 0.666667 0.192596 Fe\n0.333333 0.666667 0.028449 Fe\n0.333333 0.666667 0.309384 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.253351 Fe\n0.000000 0.000000 0.500000 Fe\n0.168340 0.336680 0.608683 Fe\n0.333333 0.666667 0.470339 Fe\n0.000000 0.000000 0.746649 Fe\n0.168364 0.336728 0.889156 Fe\n0.663272 0.831636 0.889156 Fe\n0.663320 0.831660 0.608683 Fe\n0.336728 0.168364 0.110844 Fe\n0.336680 0.168340 0.391317 Fe\n0.831636 0.663272 0.110844 Fe\n0.666667 0.333333 0.690616 Fe\n0.666667 0.333333 0.807404 Fe\n0.831660 0.663320 0.391317 Fe\n0.666667 0.333333 0.971551 Fe\n0.666667 0.333333 0.529661 Fe\n0.831636 0.168364 0.110844 Fe\n0.831660 0.168340 0.391317 Fe\n0.154949 0.845051 0.054185 O\n0.154552 0.845448 0.446622 O\n0.993614 0.496807 0.350808 O\n0.003507 0.501753 0.848483 O\n0.996493 0.498247 0.151517 O\n0.006386 0.503193 0.649192 O\n0.183435 0.816565 0.252166 O\n0.333333 0.666667 0.944083 O\n0.333333 0.666667 0.554479 O\n0.000000 0.000000 0.154505 O\n0.154949 0.309898 0.054185 O\n0.000000 0.000000 0.347631 O\n0.000000 0.000000 0.652369 O\n0.183435 0.366870 0.252166 O\n0.000000 0.000000 0.845495 O\n0.154552 0.309103 0.446622 O\n0.633130 0.816565 0.252166 O\n0.309103 0.154552 0.553378 O\n0.309898 0.154949 0.945815 O\n0.503193 0.496807 0.350808 O\n0.501753 0.498247 0.151517 O\n0.498247 0.501753 0.848483 O\n0.496807 0.503193 0.649192 O\n0.690897 0.845448 0.446622 O\n0.690102 0.845051 0.054185 O\n0.366870 0.183435 0.747834 O\n0.501753 0.003507 0.151517 O\n0.503193 0.006386 0.350808 O\n0.496807 0.993614 0.649192 O\n0.845051 0.690102 0.945815 O\n0.498247 0.996493 0.848483 O\n0.666667 0.333333 0.445521 O\n0.666667 0.333333 0.055917 O\n0.845448 0.690897 0.553378 O\n0.816565 0.633130 0.747834 O\n0.816565 0.183435 0.747834 O\n0.845448 0.154552 0.553378 O\n0.845051 0.154949 0.945815 O\n",
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"density": 4.611189339212102,
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"volume": 718.1461806974243,
"volume_molar": 6.757464666275443,
"formula_full": "Na2 Fe24 O38",
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{
"id": "mp-772515",
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"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.643176 0.000000 0.000000\n-0.053159 8.649343 0.000000\n-0.024382 -0.335851 10.012355\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.245298 0.913891 0.376124 Na\n0.500077 0.248178 0.375610 Na\n0.248566 0.920531 0.871630 Li\n0.025692 0.732882 0.616173 Li\n0.473810 0.733119 0.615759 Li\n0.025410 0.732054 0.110972 Li\n0.475236 0.734278 0.111632 Li\n0.523437 0.262842 0.883036 Li\n0.974288 0.264600 0.883945 Li\n0.972946 0.272153 0.388376 Li\n0.756172 0.083026 0.630949 Li\n0.762835 0.087657 0.125356 Li\n0.750997 0.650111 0.885707 Mn\n0.747253 0.643038 0.389277 Mn\n0.245254 0.354155 0.618965 Mn\n0.248742 0.351675 0.108910 Mn\n0.250859 0.595072 0.854771 P\n0.242836 0.585567 0.357172 P\n0.748919 0.409232 0.651255 P\n0.754370 0.409294 0.142446 P\n0.750319 0.962538 0.864276 C\n0.759259 0.956199 0.361486 C\n0.249460 0.047747 0.641866 C\n0.250452 0.038698 0.127231 C\n0.251191 0.898004 0.656732 O\n0.249894 0.890493 0.145576 O\n0.752743 0.919991 0.986504 O\n0.750250 0.920122 0.486161 O\n0.751023 0.859638 0.765822 O\n0.744358 0.848664 0.267650 O\n0.067317 0.689059 0.907437 O\n0.435723 0.689739 0.907288 O\n0.062468 0.683593 0.409863 O\n0.432173 0.672061 0.413492 O\n0.249202 0.588917 0.698083 O\n0.752068 0.578888 0.602913 O\n0.247427 0.582303 0.200509 O\n0.750952 0.578438 0.094594 O\n0.251837 0.424638 0.899914 O\n0.756258 0.418057 0.807564 O\n0.229577 0.416389 0.402697 O\n0.767236 0.417815 0.298342 O\n0.560247 0.316608 0.604690 O\n0.928619 0.311607 0.596538 O\n0.565876 0.313178 0.096897 O\n0.933659 0.312904 0.085327 O\n0.244103 0.139334 0.747077 O\n0.251332 0.135409 0.229972 O\n0.252421 0.106382 0.524873 O\n0.249581 0.091588 0.008122 O\n0.747519 0.108576 0.835087 O\n0.782459 0.099070 0.327351 O\n",
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"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
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