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{
"id": "mp-1203968",
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"structure_string": "Ca2 Al4 Si12 O42\n1.0\n17.128188 0.000000 0.000000\n0.000000 7.399031 0.000000\n0.000000 2.327588 7.283352\nCa Al Si O\n2 4 12 42\ndirect\n0.764983 0.179847 0.302791 Ca\n0.264983 0.820153 0.697209 Ca\n0.636073 0.594813 0.250224 Al\n0.136073 0.405187 0.749776 Al\n0.900356 0.258124 0.930714 Al\n0.400356 0.741876 0.069286 Al\n0.976181 0.639915 0.654630 Si\n0.476181 0.360085 0.345370 Si\n0.628824 0.623936 0.665775 Si\n0.128824 0.376064 0.334225 Si\n0.760516 0.530435 0.970152 Si\n0.260516 0.469565 0.029848 Si\n0.561092 0.875341 0.872235 Si\n0.061092 0.124659 0.127765 Si\n0.893127 0.831470 0.904306 Si\n0.393127 0.168530 0.095694 Si\n0.503912 0.287061 0.754166 Si\n0.003912 0.712939 0.245834 Si\n0.570586 0.398273 0.310080 O\n0.070586 0.601727 0.689920 O\n0.654803 0.656263 0.453142 O\n0.154803 0.343737 0.546858 O\n0.718699 0.495812 0.171384 O\n0.218699 0.504188 0.828616 O\n0.603688 0.781619 0.066611 O\n0.103688 0.218381 0.933389 O\n0.945439 0.807692 0.734529 O\n0.445439 0.192308 0.265471 O\n0.931669 0.441908 0.743585 O\n0.431669 0.558092 0.256415 O\n0.959377 0.716968 0.432966 O\n0.459377 0.283032 0.567034 O\n0.699526 0.527325 0.807376 O\n0.199526 0.472675 0.192624 O\n0.605097 0.824189 0.701525 O\n0.105097 0.175811 0.298475 O\n0.554221 0.481080 0.715893 O\n0.054221 0.518920 0.284107 O\n0.808396 0.728110 0.903222 O\n0.308396 0.271890 0.096778 O\n0.814532 0.337470 0.017107 O\n0.314532 0.662530 0.982893 O\n0.970225 0.202746 0.111428 O\n0.470225 0.797254 0.888572 O\n0.562954 0.106301 0.824286 O\n0.062954 0.893699 0.175714 O\n0.878323 0.050571 0.881421 O\n0.378323 0.949429 0.118579 O\n0.936955 0.715102 0.096015 O\n0.436955 0.284898 0.903985 O\n0.746454 0.232948 0.632573 O\n0.246454 0.767052 0.367427 O\n0.773094 0.850124 0.321700 O\n0.273094 0.149876 0.678300 O\n0.793992 0.361517 0.564941 O\n0.293992 0.638483 0.435059 O\n0.625248 0.120993 0.333081 O\n0.125248 0.879007 0.666919 O\n0.903761 0.089510 0.367599 O\n0.403761 0.910490 0.632401 O\n",
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"spacegroup": 4
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{
"id": "mp-638586",
"created_at": "2022-09-04T14:48:28.618745Z",
"structure_string": "Te6 Pd26\n1.0\n0.000000 6.448561 6.448561\n6.448561 0.000000 6.448561\n6.448561 6.448561 0.000000\nTe Pd\n6 26\ndirect\n0.500000 0.500000 0.500000 Te\n0.625000 0.125000 0.125000 Te\n0.125000 0.125000 0.125000 Te\n0.125000 0.125000 0.625000 Te\n0.125000 0.625000 0.125000 Te\n0.750000 0.750000 0.750000 Te\n0.384711 0.384711 0.384711 Pd\n0.000000 0.000000 0.000000 Pd\n0.761956 0.761956 0.238044 Pd\n0.384711 0.384711 0.845866 Pd\n0.625000 0.625000 0.625000 Pd\n0.865289 0.404134 0.865289 Pd\n0.761956 0.238044 0.761956 Pd\n0.845866 0.384711 0.384711 Pd\n0.238044 0.238044 0.761956 Pd\n0.488044 0.488044 0.011956 Pd\n0.238044 0.761956 0.238044 Pd\n0.865289 0.865289 0.865289 Pd\n0.865289 0.865289 0.404134 Pd\n0.761956 0.238044 0.238044 Pd\n0.125000 0.625000 0.625000 Pd\n0.011956 0.488044 0.488044 Pd\n0.250000 0.250000 0.250000 Pd\n0.011956 0.011956 0.488044 Pd\n0.011956 0.488044 0.011956 Pd\n0.625000 0.625000 0.125000 Pd\n0.488044 0.011956 0.011956 Pd\n0.488044 0.011956 0.488044 Pd\n0.404134 0.865289 0.865289 Pd\n0.384711 0.845866 0.384711 Pd\n0.238044 0.761956 0.761956 Pd\n0.625000 0.125000 0.625000 Pd\n",
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"elements": [
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"density": 10.937430187845424,
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"formula_full": "Te6 Pd26",
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{
"id": "mp-706225",
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"structure_string": "Sr6 La2 Mn4 W4 O24\n1.0\n5.817352 0.000000 0.000000\n0.000000 5.794942 0.000000\n0.000000 0.081903 16.176460\nSr La Mn W O\n6 2 4 4 24\ndirect\n0.022653 0.233122 0.999481 Sr\n0.021638 0.241049 0.501373 Sr\n0.477335 0.741289 0.755235 Sr\n0.522653 0.766878 0.000519 Sr\n0.521638 0.758951 0.498627 Sr\n0.977335 0.258711 0.244765 Sr\n0.470289 0.738455 0.241447 La\n0.970289 0.261545 0.758553 La\n0.000045 0.747548 0.877508 Mn\n0.998124 0.751184 0.374501 Mn\n0.500045 0.252452 0.122492 Mn\n0.498124 0.248816 0.625499 Mn\n0.998752 0.752996 0.124915 W\n0.000047 0.750247 0.624284 W\n0.498752 0.247004 0.875085 W\n0.500047 0.249753 0.375716 W\n0.986612 0.671228 0.506946 O\n0.986509 0.666333 0.010187 O\n0.779102 0.018407 0.106944 O\n0.781107 0.999776 0.603664 O\n0.771226 0.033742 0.892777 O\n0.757185 0.040931 0.398097 O\n0.725523 0.540373 0.153266 O\n0.749783 0.530173 0.648597 O\n0.732190 0.503993 0.847801 O\n0.711326 0.508770 0.352165 O\n0.518751 0.172643 0.754761 O\n0.511805 0.158293 0.259326 O\n0.486612 0.328772 0.493054 O\n0.486509 0.333667 0.989813 O\n0.281107 0.000224 0.396336 O\n0.279102 0.981593 0.893056 O\n0.271226 0.966258 0.107223 O\n0.257185 0.959069 0.601903 O\n0.249783 0.469827 0.351403 O\n0.225523 0.459627 0.846734 O\n0.232190 0.496007 0.152199 O\n0.211326 0.491230 0.647835 O\n0.018751 0.827357 0.245239 O\n0.011805 0.841707 0.740674 O\n",
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"elements": [
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"volume": 545.3281603656741,
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"formula_full": "Sr6 La2 Mn4 W4 O24",
"formula_reduced": "Sr3LaMn2(WO6)2",
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{
"id": "mp-1209040",
"created_at": "2022-09-04T14:48:28.614722Z",
"structure_string": "Sm12 Sc8 Al12 O48\n1.0\n-6.290805 6.290805 6.290805\n6.290805 -6.290805 6.290805\n6.290805 6.290805 -6.290805\nSm Sc Al O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Sm\n0.750000 0.625000 0.875000 Sm\n0.750000 0.125000 0.375000 Sm\n0.125000 0.250000 0.375000 Sm\n0.375000 0.750000 0.125000 Sm\n0.250000 0.875000 0.625000 Sm\n0.875000 0.750000 0.625000 Sm\n0.625000 0.250000 0.875000 Sm\n0.375000 0.125000 0.250000 Sm\n0.625000 0.875000 0.750000 Sm\n0.125000 0.375000 0.750000 Sm\n0.875000 0.625000 0.250000 Sm\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.477987 0.376934 0.289270 O\n0.522013 0.623066 0.710730 O\n0.587664 0.188718 0.210730 O\n0.912336 0.123066 0.601054 O\n0.289270 0.477987 0.376934 O\n0.311282 0.912336 0.289270 O\n0.412336 0.811282 0.789270 O\n0.087664 0.876934 0.398946 O\n0.710730 0.522013 0.623066 O\n0.688718 0.087664 0.710730 O\n0.022013 0.311282 0.898946 O\n0.210731 0.587664 0.188718 O\n0.123066 0.022013 0.210730 O\n0.977987 0.688718 0.101054 O\n0.789270 0.412336 0.811282 O\n0.876934 0.977987 0.789270 O\n0.601054 0.912336 0.123066 O\n0.188718 0.477987 0.601054 O\n0.398946 0.087664 0.876934 O\n0.811282 0.522013 0.398946 O\n0.898946 0.022013 0.311282 O\n0.376934 0.587664 0.898946 O\n0.101054 0.977987 0.688718 O\n0.623066 0.412336 0.101054 O\n0.376934 0.289270 0.477987 O\n0.587664 0.898946 0.376934 O\n0.623066 0.710730 0.522013 O\n0.412336 0.101054 0.623066 O\n0.123066 0.601054 0.912336 O\n0.022013 0.210730 0.123066 O\n0.876934 0.398946 0.087664 O\n0.977987 0.789269 0.876934 O\n0.311282 0.898946 0.022013 O\n0.912336 0.289270 0.311282 O\n0.688718 0.101054 0.977987 O\n0.087664 0.710730 0.688718 O\n0.188718 0.210730 0.587664 O\n0.477987 0.601054 0.188718 O\n0.811282 0.789270 0.412336 O\n0.522013 0.398946 0.811282 O\n0.289270 0.311282 0.912336 O\n0.710730 0.688718 0.087664 O\n0.210730 0.123066 0.022013 O\n0.789270 0.876934 0.977987 O\n0.898946 0.376934 0.587664 O\n0.101054 0.623066 0.412336 O\n0.601054 0.188718 0.477987 O\n0.398946 0.811282 0.522013 O\n",
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"formula_full": "Sm12 Sc8 Al12 O48",
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{
"id": "mp-1245450",
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"structure_string": "Ca32 Mn12 N36\n1.0\n7.189575 0.000000 -0.004771\n0.000000 10.120092 0.000000\n-5.002530 0.000000 17.314518\nCa Mn N\n32 12 36\ndirect\n0.516843 0.873299 0.076105 Ca\n0.483157 0.373299 0.423895 Ca\n0.483157 0.126701 0.923895 Ca\n0.516843 0.626701 0.576105 Ca\n0.522430 0.126616 0.581072 Ca\n0.477570 0.626616 0.918928 Ca\n0.477570 0.873384 0.418928 Ca\n0.522430 0.373384 0.081072 Ca\n0.721529 0.875042 0.716619 Ca\n0.278471 0.375042 0.783381 Ca\n0.278471 0.124958 0.283381 Ca\n0.721529 0.624958 0.216619 Ca\n0.749741 0.364767 0.729969 Ca\n0.250259 0.864767 0.770031 Ca\n0.250259 0.635233 0.270031 Ca\n0.749741 0.135233 0.229969 Ca\n0.775913 0.381180 0.929251 Ca\n0.224087 0.881180 0.570749 Ca\n0.224087 0.618820 0.070749 Ca\n0.775913 0.118820 0.429251 Ca\n0.924107 0.120908 0.854230 Ca\n0.075893 0.620908 0.645770 Ca\n0.075893 0.879092 0.145770 Ca\n0.924107 0.379092 0.354230 Ca\n0.016183 0.120346 0.646137 Ca\n0.983817 0.620346 0.853863 Ca\n0.983817 0.879654 0.353863 Ca\n0.016183 0.379654 0.146137 Ca\n0.188884 0.370905 0.549711 Ca\n0.811116 0.870905 0.950289 Ca\n0.811116 0.629095 0.450289 Ca\n0.188884 0.129095 0.049711 Ca\n0.541111 0.124000 0.745074 Mn\n0.458889 0.624000 0.754926 Mn\n0.458889 0.876000 0.254927 Mn\n0.541111 0.376000 0.245073 Mn\n0.799475 0.867474 0.561556 Mn\n0.200525 0.367474 0.938444 Mn\n0.200525 0.132526 0.438444 Mn\n0.799475 0.632526 0.061556 Mn\n0.795462 0.382865 0.569722 Mn\n0.204538 0.882865 0.930278 Mn\n0.204538 0.617135 0.430278 Mn\n0.795462 0.117135 0.069722 Mn\n0.559981 0.377696 0.578127 N\n0.440019 0.877696 0.921873 N\n0.440019 0.622304 0.421873 N\n0.559981 0.122304 0.078127 N\n0.575078 0.232671 0.819102 N\n0.424922 0.732671 0.680898 N\n0.424922 0.767329 0.180898 N\n0.575078 0.267329 0.319102 N\n0.829086 0.116028 0.977844 N\n0.170914 0.616028 0.522156 N\n0.170914 0.883972 0.022156 N\n0.829086 0.383972 0.477844 N\n0.563589 0.880695 0.564049 N\n0.436411 0.380695 0.935951 N\n0.436411 0.119305 0.435951 N\n0.563589 0.619305 0.064049 N\n0.753224 0.115518 0.713458 N\n0.246777 0.615518 0.786542 N\n0.246777 0.884482 0.286542 N\n0.753224 0.384482 0.213458 N\n0.005129 0.374103 0.650827 N\n0.994871 0.874103 0.849173 N\n0.994871 0.625897 0.349173 N\n0.005129 0.125897 0.150827 N\n0.021269 0.355007 0.849661 N\n0.978731 0.855007 0.650339 N\n0.978731 0.644993 0.150339 N\n0.021269 0.144993 0.349661 N\n0.149937 0.129204 0.525523 N\n0.850063 0.629204 0.974477 N\n0.850063 0.870796 0.474477 N\n0.149937 0.370796 0.025523 N\n0.341997 0.042067 0.693228 N\n0.658003 0.542067 0.806772 N\n0.658003 0.957933 0.306772 N\n0.341997 0.457933 0.193228 N\n",
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"formula_full": "Ca32 Mn12 N36",
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{
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"structure_string": "Ca3 Cl2 O6\n1.0\n3.244631 -5.619866 0.000000\n3.244631 5.619866 0.000000\n0.000000 0.000000 5.827381\nCa Cl O\n3 2 6\ndirect\n0.327349 0.327349 0.013116 Ca\n0.672651 0.000000 0.013116 Ca\n0.000000 0.672651 0.013116 Ca\n0.333333 0.666667 0.507955 Cl\n0.666667 0.333333 0.507955 Cl\n0.000000 0.000000 0.850308 O\n0.333333 0.666667 0.790840 O\n0.666667 0.333333 0.790840 O\n0.661815 0.661815 0.146647 O\n0.338185 0.000000 0.146647 O\n0.000000 0.338185 0.146647 O\n",
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{
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{
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{
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"formula_full": "Si20 H20 O30",
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{
"id": "mp-1246794",
"created_at": "2022-09-04T14:48:28.595507Z",
"structure_string": "Mg1 Cr4 S8\n1.0\n6.094111 -0.001568 3.514609\n2.029833 5.742908 3.514720\n-0.006836 -0.004703 7.041060\nMg Cr S\n1 4 8\ndirect\n0.124960 0.125147 0.124515 Mg\n0.508347 0.508669 0.507343 Cr\n0.507707 0.507842 0.977011 Cr\n0.976396 0.507509 0.507726 Cr\n0.507558 0.976019 0.507780 Cr\n0.744436 0.744251 0.744476 S\n0.264727 0.264601 0.706467 S\n0.264332 0.706698 0.264791 S\n0.706592 0.264317 0.264860 S\n0.744428 0.266560 0.744714 S\n0.266298 0.744449 0.744837 S\n0.264364 0.264218 0.264492 S\n0.744870 0.744714 0.265971 S\n",
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{
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"structure_string": "Y2 Mg12 Ti2\n1.0\n5.126486 0.000000 0.000000\n0.000000 6.526808 0.000000\n0.000000 0.000000 11.309945\nY Mg Ti\n2 12 2\ndirect\n0.000000 0.500000 0.329203 Y\n0.000000 0.000000 0.829203 Y\n0.000000 0.261077 0.083619 Mg\n0.000000 0.738923 0.083619 Mg\n0.000000 0.000000 0.336153 Mg\n0.500000 0.752196 0.418069 Mg\n0.500000 0.247804 0.418069 Mg\n0.500000 0.000000 0.165429 Mg\n0.000000 0.761077 0.583619 Mg\n0.000000 0.238923 0.583619 Mg\n0.000000 0.500000 0.836153 Mg\n0.500000 0.252196 0.918069 Mg\n0.500000 0.747804 0.918069 Mg\n0.500000 0.500000 0.665429 Mg\n0.500000 0.500000 0.165838 Ti\n0.500000 0.000000 0.665838 Ti\n",
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}