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{
"id": "mp-541093",
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"structure_string": "Nb4 Hg6 S2 O8 F20\n1.0\n0.000000 8.015027 9.347820\n4.746028 0.000000 9.347820\n4.746028 8.015027 0.000000\nNb Hg S O F\n4 6 2 8 20\ndirect\n0.009985 0.875908 0.610175 Nb\n0.503932 0.610175 0.875908 Nb\n0.639825 0.746068 0.240015 Nb\n0.374092 0.240015 0.746068 Nb\n0.998512 0.501488 0.501488 Hg\n0.748512 0.251488 0.251488 Hg\n0.020180 0.679088 0.249259 Hg\n0.051473 0.249259 0.679088 Hg\n0.000741 0.198527 0.229820 Hg\n0.570912 0.229820 0.198527 Hg\n0.145106 0.854894 0.854894 S\n0.395106 0.104894 0.104894 S\n0.145141 0.784107 0.731200 O\n0.339552 0.731200 0.784107 O\n0.518800 0.910448 0.104859 O\n0.465893 0.104859 0.910448 O\n0.042514 0.849906 0.039001 O\n0.068578 0.039001 0.849906 O\n0.210999 0.181422 0.207486 O\n0.400094 0.207486 0.181422 O\n0.893574 0.968863 0.490196 F\n0.647368 0.490196 0.968863 F\n0.759804 0.602632 0.356426 F\n0.281137 0.356426 0.602632 F\n0.227797 0.664266 0.421043 F\n0.686893 0.421043 0.664266 F\n0.828957 0.563107 0.022203 F\n0.585734 0.022203 0.563107 F\n0.802878 0.071769 0.821830 F\n0.303522 0.821830 0.071769 F\n0.428170 0.946478 0.447122 F\n0.178231 0.447122 0.946478 F\n0.931960 0.750442 0.722442 F\n0.595157 0.722442 0.750442 F\n0.527558 0.654843 0.318040 F\n0.499558 0.318040 0.654843 F\n0.081290 0.010052 0.502370 F\n0.406288 0.502370 0.010052 F\n0.747630 0.843712 0.168710 F\n0.239948 0.168710 0.843712 F\n",
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{
"id": "mp-17734",
"created_at": "2022-09-04T14:41:18.232803Z",
"structure_string": "Sr4 Ho8 Cu4 O20\n1.0\n5.620607 0.000000 0.000000\n0.000000 7.149075 0.000000\n0.000000 0.000000 12.044686\nSr Ho Cu O\n4 8 4 20\ndirect\n0.750000 0.079034 0.088219 Sr\n0.750000 0.420966 0.588219 Sr\n0.250000 0.579034 0.411781 Sr\n0.250000 0.920966 0.911781 Sr\n0.250000 0.394777 0.073310 Ho\n0.750000 0.613275 0.213525 Ho\n0.750000 0.886725 0.713525 Ho\n0.250000 0.113275 0.286475 Ho\n0.750000 0.605223 0.926690 Ho\n0.750000 0.894777 0.426690 Ho\n0.250000 0.105223 0.573310 Ho\n0.250000 0.386725 0.786475 Ho\n0.250000 0.779567 0.162616 Cu\n0.750000 0.220433 0.837384 Cu\n0.750000 0.279567 0.337384 Cu\n0.250000 0.720433 0.662616 Cu\n0.250000 0.424247 0.594421 O\n0.750000 0.575753 0.405579 O\n0.750000 0.924247 0.905579 O\n0.250000 0.075753 0.094421 O\n0.004803 0.850327 0.275686 O\n0.504803 0.149673 0.724314 O\n0.995197 0.350327 0.224314 O\n0.495197 0.649673 0.775686 O\n0.995197 0.149673 0.724314 O\n0.495197 0.850327 0.275686 O\n0.004803 0.649673 0.775686 O\n0.504803 0.350327 0.224314 O\n0.493385 0.663389 0.066958 O\n0.993385 0.336611 0.933042 O\n0.506615 0.163389 0.433042 O\n0.006615 0.836611 0.566958 O\n0.993385 0.163389 0.433042 O\n0.493385 0.836611 0.566958 O\n0.006615 0.663389 0.066958 O\n0.506615 0.336611 0.933042 O\n",
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"volume": 483.98127101451325,
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"formula_full": "Sr4 Ho8 Cu4 O20",
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{
"id": "mp-4870",
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"structure_string": "Cu6 B12 O24\n1.0\n-5.795044 5.795044 2.836574\n5.795044 -5.795044 2.836574\n5.795044 5.795044 -2.836574\nCu B O\n6 12 24\ndirect\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.125000 0.792887 0.167887 Cu\n0.625000 0.957113 0.832113 Cu\n0.207113 0.375000 0.332113 Cu\n0.042887 0.875000 0.667887 Cu\n0.799441 0.262641 0.167476 B\n0.450559 0.118036 0.963200 B\n0.095165 0.631964 0.832524 B\n0.154835 0.487359 0.036800 B\n0.737359 0.904835 0.536800 B\n0.512641 0.549441 0.667476 B\n0.368036 0.200559 0.463200 B\n0.881964 0.845165 0.332524 B\n0.625000 0.375813 0.250813 B\n0.125000 0.374187 0.749187 B\n0.624187 0.875000 0.249187 B\n0.625813 0.375000 0.750813 B\n0.673602 0.084823 0.270255 O\n0.576398 0.346654 0.911221 O\n0.814568 0.403346 0.729745 O\n0.435432 0.665177 0.088779 O\n0.915177 0.185432 0.588779 O\n0.334823 0.423602 0.770255 O\n0.596654 0.326398 0.411221 O\n0.653346 0.564568 0.229745 O\n0.625000 0.122915 0.997915 O\n0.125000 0.627085 0.002085 O\n0.877085 0.875000 0.502085 O\n0.372915 0.375000 0.497915 O\n0.040816 0.375000 0.165816 O\n0.209184 0.875000 0.834184 O\n0.625000 0.790816 0.665816 O\n0.125000 0.959184 0.334184 O\n0.859653 0.473609 0.239551 O\n0.390347 0.129898 0.113956 O\n0.234059 0.620102 0.760449 O\n0.015941 0.276391 0.886044 O\n0.526391 0.765941 0.386044 O\n0.723609 0.609653 0.739551 O\n0.379898 0.140347 0.613956 O\n0.870102 0.984059 0.260449 O\n",
"nsites": 42,
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"elements": [
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"B",
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"density": 3.9003307993909297,
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"volume": 381.03738210847456,
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"formula_full": "Cu6 B12 O24",
"formula_reduced": "Cu(BO2)2",
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"energy": -319.7944136,
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"updated_at": "2021-11-28T01:35:11.586000Z",
"spacegroup": 122
},
{
"id": "mp-572271",
"created_at": "2022-09-04T14:41:31.750285Z",
"structure_string": "Cs6 P14 Pb4 O42\n1.0\n6.910830 0.000000 0.000000\n3.280136 7.333058 0.000000\n2.730257 0.282872 22.366914\nCs P Pb O\n6 14 4 42\ndirect\n0.302404 0.793989 0.420964 Cs\n0.873251 0.686029 0.763724 Cs\n0.246121 0.792775 0.889459 Cs\n0.697596 0.206011 0.579036 Cs\n0.126749 0.313971 0.236276 Cs\n0.753879 0.207225 0.110541 Cs\n0.958196 0.121087 0.734957 P\n0.197251 0.254076 0.518098 P\n0.041804 0.878913 0.265043 P\n0.012383 0.336566 0.934685 P\n0.364916 0.150754 0.745234 P\n0.802749 0.745924 0.481902 P\n0.987617 0.663434 0.065315 P\n0.726081 0.726673 0.962923 P\n0.962371 0.402440 0.412133 P\n0.635084 0.849246 0.254766 P\n0.535596 0.438059 0.751003 P\n0.037629 0.597560 0.587867 P\n0.273919 0.273327 0.037077 P\n0.464404 0.561941 0.248997 P\n0.410837 0.813212 0.624622 Pb\n0.589163 0.186788 0.375378 Pb\n0.605362 0.169356 0.884979 Pb\n0.394638 0.830644 0.115021 Pb\n0.474136 0.050903 0.688218 O\n0.753601 0.298081 0.714275 O\n0.533840 0.380070 0.280000 O\n0.791001 0.511237 0.952749 O\n0.208999 0.488763 0.047251 O\n0.952361 0.999283 0.318691 O\n0.099797 0.958695 0.207150 O\n0.747566 0.816586 0.903066 O\n0.003022 0.296836 0.476620 O\n0.487235 0.206311 0.000733 O\n0.840297 0.675595 0.630812 O\n0.087295 0.266270 0.001487 O\n0.512765 0.793689 0.999267 O\n0.754784 0.934916 0.457445 O\n0.174019 0.393271 0.899088 O\n0.633428 0.692859 0.514226 O\n0.466160 0.619930 0.720000 O\n0.047639 0.000717 0.681309 O\n0.159703 0.324405 0.369188 O\n0.245310 0.593901 0.603037 O\n0.564346 0.939773 0.196204 O\n0.754690 0.406099 0.396963 O\n0.912705 0.733730 0.998513 O\n0.931002 0.609030 0.426408 O\n0.900203 0.041305 0.792850 O\n0.435654 0.060227 0.803796 O\n0.068998 0.390970 0.573592 O\n0.107653 0.225404 0.746349 O\n0.892347 0.774596 0.253651 O\n0.051865 0.804257 0.087074 O\n0.633889 0.645692 0.259307 O\n0.996978 0.703164 0.523380 O\n0.825981 0.606729 0.100912 O\n0.565171 0.435756 0.816252 O\n0.366572 0.307141 0.485774 O\n0.948135 0.195743 0.912926 O\n0.525864 0.949097 0.311782 O\n0.246399 0.701919 0.285725 O\n0.245216 0.065084 0.542555 O\n0.252434 0.183414 0.096934 O\n0.366111 0.354308 0.740693 O\n0.434829 0.564244 0.183748 O\n",
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{
"id": "mp-557640",
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"structure_string": "Nb6 Sn2 S12\n1.0\n2.925262 -5.066703 0.000000\n2.925262 5.066703 0.000000\n0.000000 0.000000 14.610384\nNb Sn S\n6 2 12\ndirect\n0.333333 0.666667 0.998701 Nb\n0.000000 0.000000 0.000000 Nb\n0.666667 0.333333 0.001299 Nb\n0.333333 0.666667 0.501299 Nb\n0.000000 0.000000 0.500000 Nb\n0.666667 0.333333 0.498701 Nb\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n0.666888 0.667785 0.393153 S\n0.667785 0.666888 0.606847 S\n0.999103 0.666888 0.893153 S\n0.667785 0.000897 0.893153 S\n0.666888 0.999103 0.106847 S\n0.332215 0.999103 0.393153 S\n0.999103 0.332215 0.606847 S\n0.333112 0.000897 0.606847 S\n0.000897 0.667785 0.106847 S\n0.333112 0.332215 0.893153 S\n0.000897 0.333112 0.393153 S\n0.332215 0.333112 0.106847 S\n",
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{
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"structure_string": "Ho1 In1 Cu2\n1.0\n0.000000 3.307432 3.307432\n3.307432 0.000000 3.307432\n3.307432 3.307432 0.000000\nHo In Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n",
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{
"id": "mp-1200700",
"created_at": "2022-09-04T14:41:18.244336Z",
"structure_string": "Pr6 Zn44\n1.0\n-4.470262 4.470262 10.621769\n4.470262 -4.470262 10.621769\n4.470262 4.470262 -10.621769\nPr Zn\n6 44\ndirect\n0.619037 0.619037 0.000000 Pr\n0.369037 0.869037 0.500000 Pr\n0.130963 0.630963 0.500000 Pr\n0.380963 0.380963 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.071983 0.546990 0.991096 Zn\n0.555893 0.546990 0.475007 Zn\n0.296990 0.321983 0.491096 Zn\n0.830887 0.321983 0.024993 Zn\n0.071983 0.080887 0.524993 Zn\n0.555893 0.080887 0.008904 Zn\n0.296990 0.805893 0.975007 Zn\n0.830887 0.805893 0.508904 Zn\n0.678017 0.703010 0.508904 Zn\n0.194107 0.703010 0.024993 Zn\n0.453010 0.928017 0.008904 Zn\n0.919113 0.928017 0.475007 Zn\n0.678017 0.169113 0.975007 Zn\n0.194107 0.169113 0.491096 Zn\n0.453010 0.444107 0.524993 Zn\n0.919113 0.444107 0.991096 Zn\n0.498533 0.270769 0.772236 Zn\n0.020769 0.748533 0.272236 Zn\n0.476296 0.748533 0.727764 Zn\n0.498533 0.726296 0.227764 Zn\n0.251467 0.979231 0.727764 Zn\n0.729231 0.501467 0.227764 Zn\n0.273704 0.501467 0.772236 Zn\n0.251467 0.523704 0.272236 Zn\n0.757630 0.609365 0.851735 Zn\n0.359365 0.007630 0.351735 Zn\n0.655894 0.007630 0.648265 Zn\n0.757630 0.905894 0.148265 Zn\n0.992370 0.640635 0.648265 Zn\n0.390635 0.242370 0.148265 Zn\n0.094106 0.242370 0.851735 Zn\n0.992370 0.344106 0.351735 Zn\n0.611932 0.961453 0.349522 Zn\n0.711453 0.861932 0.849522 Zn\n0.012410 0.861932 0.150478 Zn\n0.611932 0.262410 0.650478 Zn\n0.138068 0.288547 0.150478 Zn\n0.038547 0.388068 0.650478 Zn\n0.737590 0.388068 0.349522 Zn\n0.138068 0.987590 0.849522 Zn\n0.875000 0.625000 0.750000 Zn\n0.375000 0.125000 0.250000 Zn\n0.875000 0.125000 0.750000 Zn\n0.875000 0.125000 0.250000 Zn\n",
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},
{
"id": "mp-1195231",
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"structure_string": "Ca2 Mn2 Si4 H8 O17\n1.0\n4.551994 3.162914 -0.112039\n4.551994 -3.162914 -0.112039\n0.018971 0.000000 -12.098967\nCa Mn Si H O\n2 2 4 8 17\ndirect\n0.682484 0.729151 0.737404 Ca\n0.270849 0.317516 0.262596 Ca\n0.005620 0.509772 0.996967 Mn\n0.490228 0.994380 0.003033 Mn\n0.027899 0.049203 0.846899 Si\n0.950797 0.972101 0.153101 Si\n0.108440 0.101616 0.603729 Si\n0.898384 0.891560 0.396271 Si\n0.950286 0.487012 0.517064 H\n0.512988 0.049714 0.482936 H\n0.463236 0.408180 0.902040 H\n0.591820 0.536764 0.097960 H\n0.449316 0.301180 0.668991 H\n0.698820 0.550684 0.331009 H\n0.280514 0.494645 0.755508 H\n0.505355 0.719486 0.244492 H\n0.857611 0.895176 0.907202 O\n0.104824 0.142389 0.092798 O\n0.989071 0.995611 0.713304 O\n0.004389 0.010929 0.286696 O\n0.925101 0.363671 0.861586 O\n0.636329 0.074899 0.138414 O\n0.086143 0.662351 0.129742 O\n0.337649 0.913857 0.870258 O\n0.045025 0.954975 0.500000 O\n0.415123 0.041956 0.612114 O\n0.958044 0.584877 0.387886 O\n0.941286 0.416147 0.595054 O\n0.583853 0.058714 0.404946 O\n0.370024 0.355449 0.961339 O\n0.644551 0.629976 0.038661 O\n0.445144 0.451005 0.716188 O\n0.548995 0.554856 0.283812 O\n",
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{
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"structure_string": "Sr2 B1 Br1 N2\n1.0\n8.976096 -2.074599 0.000000\n8.976096 2.074599 0.000000\n8.496605 0.000000 3.561176\nSr B Br N\n2 1 1 2\ndirect\n0.752165 0.752165 0.752165 Sr\n0.247835 0.247835 0.247835 Sr\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Br\n0.550578 0.550578 0.550578 N\n0.449422 0.449422 0.449422 N\n",
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"formula_full": "Sr2 B1 Br1 N2",
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{
"id": "mp-540828",
"created_at": "2022-09-04T14:41:19.717369Z",
"structure_string": "Fe4 Cl4 O4\n1.0\n-3.347508 3.874471 0.000030\n-3.315580 -3.847606 0.000021\n-3.331609 0.013442 8.364604\nFe Cl O\n4 4 4\ndirect\n0.196095 0.196094 0.107728 Fe\n0.303905 0.803905 0.892273 Fe\n0.696102 0.696102 0.107714 Fe\n0.803898 0.303900 0.892285 Fe\n0.343004 0.342999 0.313985 Cl\n0.842999 0.842995 0.313985 Cl\n0.156997 0.657001 0.686015 Cl\n0.657001 0.157004 0.686015 Cl\n0.023086 0.023085 0.953867 O\n0.523081 0.523085 0.953867 O\n0.476914 0.976915 0.046133 O\n0.976919 0.476915 0.046133 O\n",
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"formula_full": "Fe4 Cl4 O4",
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{
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"created_at": "2022-09-04T14:41:17.574730Z",
"structure_string": "Ta4 Se12\n1.0\n3.519161 0.000000 0.000000\n0.000000 10.374565 0.000000\n0.000000 3.603336 10.283512\nTa Se\n4 12\ndirect\n0.250000 0.371515 0.190245 Ta\n0.750000 0.628485 0.809755 Ta\n0.250000 0.041965 0.666993 Ta\n0.750000 0.958035 0.333007 Ta\n0.250000 0.430406 0.919299 Se\n0.750000 0.569594 0.080701 Se\n0.250000 0.795411 0.867540 Se\n0.750000 0.204589 0.132460 Se\n0.250000 0.931746 0.163318 Se\n0.750000 0.068254 0.836682 Se\n0.250000 0.588556 0.644174 Se\n0.750000 0.411444 0.355826 Se\n0.250000 0.753138 0.394435 Se\n0.750000 0.246862 0.605565 Se\n0.250000 0.118310 0.397597 Se\n0.750000 0.881690 0.602403 Se\n",
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"formula_full": "Ta4 Se12",
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{
"id": "mp-1205365",
"created_at": "2022-09-04T14:41:32.156057Z",
"structure_string": "La4 Zn10 Sn2\n1.0\n2.288152 -8.403945 0.000000\n2.288152 8.403945 0.000000\n0.000000 0.000000 9.160356\nLa Zn Sn\n4 10 2\ndirect\n0.207098 0.792902 0.250000 La\n0.792902 0.207098 0.750000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.814755 0.185245 0.391893 Zn\n0.185245 0.814755 0.608107 Zn\n0.814755 0.185245 0.108107 Zn\n0.185245 0.814755 0.891893 Zn\n0.656180 0.343820 0.485637 Zn\n0.343820 0.656180 0.514363 Zn\n0.656180 0.343820 0.014363 Zn\n0.343820 0.656180 0.985637 Zn\n0.397565 0.602435 0.250000 Zn\n0.602435 0.397565 0.750000 Zn\n0.556451 0.443549 0.250000 Sn\n0.443549 0.556451 0.750000 Sn\n",
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]
}