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{
"id": "mp-1244902",
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"structure_string": "Ca50 O50\n1.0\n11.430760 -0.268584 0.737986\n-0.316506 12.535700 0.575841\n0.770309 0.543443 11.645577\nCa O\n50 50\ndirect\n0.551304 0.029357 0.267036 Ca\n0.225970 0.957071 0.703555 Ca\n0.294267 0.060987 0.932219 Ca\n0.188171 0.468000 0.837339 Ca\n0.507738 0.830820 0.082752 Ca\n0.598720 0.873041 0.488242 Ca\n0.225592 0.175567 0.410588 Ca\n0.297519 0.921170 0.445720 Ca\n0.479466 0.521221 0.798000 Ca\n0.909104 0.789492 0.001500 Ca\n0.447407 0.565035 0.067628 Ca\n0.410492 0.704924 0.313014 Ca\n0.318987 0.395710 0.548659 Ca\n0.685979 0.385562 0.529945 Ca\n0.492411 0.112807 0.530534 Ca\n0.992078 0.577439 0.983793 Ca\n0.121202 0.696771 0.472515 Ca\n0.740010 0.181510 0.715621 Ca\n0.502576 0.910488 0.762771 Ca\n0.996806 0.939240 0.528494 Ca\n0.955667 0.341946 0.090651 Ca\n0.360204 0.736677 0.645821 Ca\n0.483447 0.403354 0.329127 Ca\n0.024173 0.744300 0.742027 Ca\n0.272651 0.362436 0.081885 Ca\n0.703198 0.540103 0.105010 Ca\n0.710293 0.765988 0.227809 Ca\n0.796685 0.081820 0.085190 Ca\n0.763395 0.489447 0.815776 Ca\n0.987654 0.413093 0.572564 Ca\n0.573639 0.070566 0.946941 Ca\n0.061674 0.376254 0.329460 Ca\n0.455583 0.265089 0.769827 Ca\n0.242854 0.871510 0.131031 Ca\n0.649285 0.721074 0.844208 Ca\n0.149777 0.627311 0.198625 Ca\n0.838109 0.111797 0.420412 Ca\n0.051548 0.164158 0.652713 Ca\n0.980617 0.865092 0.234003 Ca\n0.797039 0.947798 0.774947 Ca\n0.707320 0.284728 0.240506 Ca\n0.875054 0.275227 0.890204 Ca\n0.579979 0.593579 0.465401 Ca\n0.376506 0.150680 0.158276 Ca\n0.030076 0.034547 0.929095 Ca\n0.282211 0.717899 0.921051 Ca\n0.781651 0.703743 0.582340 Ca\n0.577119 0.326635 0.004048 Ca\n0.047062 0.123023 0.191653 Ca\n0.857068 0.555833 0.332994 Ca\n0.387074 0.090599 0.355396 O\n0.078852 0.761785 0.092918 O\n0.160064 0.039987 0.538827 O\n0.848924 0.658045 0.864999 O\n0.323861 0.503380 0.952065 O\n0.761973 0.371107 0.062956 O\n0.971607 0.998925 0.347004 O\n0.458517 0.700606 0.799791 O\n0.971923 0.895554 0.827231 O\n0.989393 0.424184 0.902264 O\n0.640630 0.325869 0.803859 O\n0.448557 0.386523 0.150468 O\n0.191410 0.236445 0.232079 O\n0.314211 0.897835 0.860417 O\n0.142179 0.311964 0.508781 O\n0.474818 0.730689 0.487297 O\n0.775488 0.100142 0.887538 O\n0.546935 0.857783 0.271586 O\n0.539032 0.101165 0.746593 O\n0.684633 0.836130 0.664663 O\n0.649927 0.062955 0.417364 O\n0.424316 0.934940 0.588760 O\n0.399233 0.222209 0.967162 O\n0.910085 0.287133 0.701875 O\n0.571277 0.660027 0.164895 O\n0.170466 0.105703 0.792137 O\n0.875304 0.066449 0.611822 O\n0.622816 0.884882 0.914808 O\n0.346866 0.417600 0.722617 O\n0.670342 0.454254 0.335803 O\n0.221387 0.799293 0.323946 O\n0.140323 0.011116 0.079443 O\n0.141089 0.638445 0.835193 O\n0.871915 0.379525 0.446296 O\n0.091496 0.460864 0.142815 O\n0.681649 0.537240 0.632036 O\n0.966263 0.177216 0.020441 O\n0.607527 0.535574 0.933593 O\n0.337979 0.711042 0.108318 O\n0.963030 0.757096 0.563770 O\n0.393003 0.530334 0.412758 O\n0.055511 0.555847 0.382463 O\n0.489719 0.299513 0.515669 O\n0.613329 0.160170 0.122482 O\n0.195381 0.803611 0.602282 O\n0.840421 0.908075 0.125861 O\n0.750653 0.700482 0.399948 O\n0.880190 0.221090 0.251110 O\n0.415454 0.991394 0.083700 O\n0.853133 0.638046 0.145722 O\n",
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"elements": [
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"volume": 1656.7853413121315,
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"formula_full": "Ca50 O50",
"formula_reduced": "CaO",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:38:00.090000Z",
"spacegroup": 1
},
{
"id": "mp-1207475",
"created_at": "2022-09-04T14:47:15.080340Z",
"structure_string": "Yb4 Zn4 Rh4\n1.0\n4.097872 0.000000 0.000000\n0.000000 6.896550 0.000000\n0.000000 0.000000 7.822476\nYb Zn Rh\n4 4 4\ndirect\n0.250000 0.526179 0.180295 Yb\n0.750000 0.473821 0.819705 Yb\n0.750000 0.973821 0.680295 Yb\n0.250000 0.026179 0.319705 Yb\n0.250000 0.642956 0.561659 Zn\n0.750000 0.357044 0.438341 Zn\n0.750000 0.857044 0.061659 Zn\n0.250000 0.142956 0.938341 Zn\n0.250000 0.772737 0.873887 Rh\n0.750000 0.227263 0.126113 Rh\n0.750000 0.727263 0.373887 Rh\n0.250000 0.272737 0.626113 Rh\n",
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"volume": 221.0723955668666,
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"formula_full": "Yb4 Zn4 Rh4",
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},
{
"id": "mp-1191469",
"created_at": "2022-09-04T14:47:15.085440Z",
"structure_string": "Cd5 N2 O16\n1.0\n3.780965 9.080836 0.000000\n-3.780965 9.080836 0.000000\n0.000000 0.258127 5.714584\nCd N O\n5 2 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.774860 0.225140 0.500000 Cd\n0.225140 0.774860 0.500000 Cd\n0.373122 0.373122 0.031297 Cd\n0.626878 0.626878 0.968703 Cd\n0.761230 0.761230 0.754136 N\n0.238770 0.238770 0.245864 N\n0.579156 0.579156 0.534283 O\n0.420844 0.420844 0.465717 O\n0.644727 0.299520 0.920622 O\n0.299520 0.644727 0.920622 O\n0.355273 0.700480 0.079378 O\n0.700480 0.355273 0.079378 O\n0.051620 0.051620 0.675541 O\n0.948380 0.948380 0.324459 O\n0.871858 0.580071 0.801366 O\n0.580071 0.871858 0.801366 O\n0.128142 0.419929 0.198634 O\n0.419929 0.128142 0.198634 O\n0.824707 0.824707 0.671354 O\n0.175293 0.175293 0.328646 O\n0.362358 0.362358 0.613491 O\n0.637642 0.637642 0.386509 O\n",
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"volume": 392.41274672463004,
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"formula_full": "Cd5 N2 O16",
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"spacegroup": 12
},
{
"id": "mp-1222875",
"created_at": "2022-09-04T14:47:15.095966Z",
"structure_string": "La1 Er1 Al4\n1.0\n0.000000 3.996765 3.996765\n3.996765 0.000000 3.996765\n3.996765 3.996765 0.000000\nLa Er Al\n1 1 4\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Er\n0.624946 0.624946 0.125163 Al\n0.624946 0.125163 0.624946 Al\n0.125163 0.624946 0.624946 Al\n0.624946 0.624946 0.624946 Al\n",
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"spacegroup": 216
},
{
"id": "mp-1096984",
"created_at": "2022-09-04T14:47:15.108700Z",
"structure_string": "H8 C4 O4\n1.0\n2.102128 -4.489018 0.000000\n2.102128 4.489018 0.000000\n0.000000 0.000000 7.337204\nH C O\n8 4 4\ndirect\n0.238088 0.400003 0.572966 H\n0.761912 0.599997 0.072966 H\n0.400003 0.238088 0.427034 H\n0.599997 0.761912 0.927034 H\n0.909565 0.447920 0.820945 H\n0.090435 0.552080 0.320945 H\n0.447920 0.909565 0.179055 H\n0.552080 0.090435 0.679055 H\n0.662081 0.337919 0.750000 C\n0.337919 0.662081 0.250000 C\n0.470408 0.470408 0.500000 C\n0.529592 0.529592 0.000000 C\n0.400594 0.249000 0.877156 O\n0.599406 0.751000 0.377156 O\n0.249000 0.400594 0.122844 O\n0.751000 0.599406 0.622844 O\n",
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"formula_full": "H8 C4 O4",
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{
"id": "mp-769346",
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"structure_string": "Y8 Ge8 O28\n1.0\n6.847452 0.000000 0.000000\n-0.313521 6.861819 0.000000\n-0.642362 -0.863642 12.359591\nY Ge O\n8 8 28\ndirect\n0.685254 0.168374 0.881134 Y\n0.954443 0.668118 0.887358 Y\n0.366344 0.230035 0.630653 Y\n0.889037 0.919168 0.643567 Y\n0.110963 0.080832 0.356433 Y\n0.633656 0.769965 0.369347 Y\n0.045557 0.331882 0.112642 Y\n0.314746 0.831626 0.118866 Y\n0.168541 0.146962 0.886430 Ge\n0.486007 0.667656 0.836165 Ge\n0.855288 0.385807 0.622333 Ge\n0.389866 0.735101 0.602750 Ge\n0.610134 0.264899 0.397250 Ge\n0.144712 0.614193 0.377667 Ge\n0.513993 0.332344 0.163835 Ge\n0.831459 0.853038 0.113570 Ge\n0.755371 0.903506 0.981817 O\n0.000989 0.336350 0.917579 O\n0.291456 0.716756 0.918513 O\n0.658936 0.507768 0.882597 O\n0.366412 0.211298 0.812251 O\n0.991889 0.979740 0.816730 O\n0.600584 0.868814 0.776749 O\n0.390937 0.553854 0.700612 O\n0.706405 0.213201 0.688692 O\n0.929602 0.604157 0.696689 O\n0.225139 0.919017 0.622476 O\n0.038552 0.224966 0.582275 O\n0.602556 0.836451 0.549039 O\n0.704346 0.440431 0.507009 O\n0.295654 0.559569 0.492991 O\n0.397444 0.163549 0.450961 O\n0.961448 0.775034 0.417725 O\n0.774861 0.080983 0.377524 O\n0.070398 0.395843 0.303311 O\n0.293595 0.786799 0.311308 O\n0.609063 0.446146 0.299388 O\n0.399416 0.131186 0.223251 O\n0.008111 0.020260 0.183270 O\n0.633588 0.788702 0.187749 O\n0.341064 0.492232 0.117403 O\n0.708544 0.283244 0.081487 O\n0.999011 0.663650 0.082421 O\n0.244629 0.096494 0.018183 O\n",
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"formula_full": "Y8 Ge8 O28",
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{
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"structure_string": "Ba3 Hg33\n1.0\n10.157892 0.000000 0.000000\n0.000000 10.157892 0.000000\n0.000000 0.000000 10.157892\nBa Hg\n3 33\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Hg\n0.152774 0.152774 0.152774 Hg\n0.152774 0.847226 0.152774 Hg\n0.152774 0.152774 0.847226 Hg\n0.847226 0.152774 0.152774 Hg\n0.847226 0.847226 0.152774 Hg\n0.152774 0.847226 0.847226 Hg\n0.847226 0.152774 0.847226 Hg\n0.847226 0.847226 0.847226 Hg\n0.344159 0.344159 0.000000 Hg\n0.344159 0.000000 0.344159 Hg\n0.344159 0.000000 0.655841 Hg\n0.000000 0.344159 0.655841 Hg\n0.000000 0.344159 0.344159 Hg\n0.655841 0.344159 0.000000 Hg\n0.344159 0.655841 0.000000 Hg\n0.655841 0.000000 0.344159 Hg\n0.000000 0.655841 0.655841 Hg\n0.655841 0.000000 0.655841 Hg\n0.000000 0.655841 0.344159 Hg\n0.655841 0.655841 0.000000 Hg\n0.266021 0.266021 0.500000 Hg\n0.266021 0.500000 0.266021 Hg\n0.266021 0.500000 0.733979 Hg\n0.500000 0.266021 0.733979 Hg\n0.500000 0.266021 0.266021 Hg\n0.733979 0.266021 0.500000 Hg\n0.266021 0.733979 0.500000 Hg\n0.733979 0.500000 0.266021 Hg\n0.500000 0.733979 0.733979 Hg\n0.733979 0.500000 0.733979 Hg\n0.500000 0.733979 0.266021 Hg\n0.733979 0.733979 0.500000 Hg\n",
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{
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"structure_string": "Ca1 Mn9 Cd1 O10\n1.0\n-4.858927 2.307539 2.321695\n2.485553 -4.910872 7.361944\n4.980791 2.420374 2.430164\nCa Mn Cd O\n1 9 1 10\ndirect\n0.156704 0.799504 0.004131 Ca\n0.493890 0.380074 0.329184 Mn\n0.969211 0.092638 0.982417 Mn\n0.516884 0.004887 0.436002 Mn\n0.968676 0.507387 0.278799 Mn\n0.022101 0.171286 0.464772 Mn\n0.493446 0.219488 0.906462 Mn\n0.519438 0.594651 0.646862 Mn\n0.027383 0.427694 0.843724 Mn\n0.916047 0.798789 0.428057 Mn\n0.617274 0.804074 0.960165 Cd\n0.768830 0.051658 0.229826 O\n0.711676 0.410927 0.019182 O\n0.707320 0.184596 0.626110 O\n0.769964 0.545707 0.487877 O\n0.239811 0.206589 0.203711 O\n0.260849 0.801471 0.416234 O\n0.779750 0.799318 0.683628 O\n0.217323 0.049258 0.830457 O\n0.244576 0.396164 0.614104 O\n0.217895 0.550716 0.084487 O\n",
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{
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{
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"structure_string": "Li6 Mn8 B8 O24\n1.0\n6.161474 0.000000 0.000000\n2.791812 8.680679 0.000000\n1.649568 1.299244 9.464387\nLi Mn B O\n6 8 8 24\ndirect\n0.025716 0.870363 0.781875 Li\n0.298699 0.352430 0.537846 Li\n0.974284 0.129637 0.218125 Li\n0.701301 0.647570 0.462154 Li\n0.215950 0.631492 0.964609 Li\n0.784050 0.368508 0.035391 Li\n0.531130 0.435121 0.727392 Mn\n0.224799 0.043289 0.524818 Mn\n0.775201 0.956711 0.475182 Mn\n0.284480 0.954803 0.963577 Mn\n0.965723 0.542340 0.774926 Mn\n0.468870 0.564879 0.272608 Mn\n0.034277 0.457660 0.225074 Mn\n0.715520 0.045197 0.036423 Mn\n0.507075 0.776665 0.716537 B\n0.983365 0.210981 0.777147 B\n0.492925 0.223335 0.283463 B\n0.016635 0.789019 0.222853 B\n0.222344 0.711319 0.529350 B\n0.777656 0.288681 0.470650 B\n0.266207 0.285340 0.983772 B\n0.733793 0.714660 0.016228 B\n0.354686 0.777950 0.839037 O\n0.509472 0.913262 0.625889 O\n0.619575 0.278831 0.585183 O\n0.072388 0.852260 0.578351 O\n0.586666 0.855535 0.053876 O\n0.985674 0.066849 0.861415 O\n0.490528 0.086738 0.374111 O\n0.113960 0.222000 0.649833 O\n0.886040 0.778000 0.350167 O\n0.841480 0.344608 0.833875 O\n0.345432 0.362513 0.324049 O\n0.215212 0.568306 0.609007 O\n0.014326 0.933151 0.138585 O\n0.927612 0.147740 0.421649 O\n0.413334 0.144465 0.946124 O\n0.380425 0.721169 0.414817 O\n0.100519 0.282388 0.098497 O\n0.784788 0.431694 0.390993 O\n0.280847 0.425448 0.903165 O\n0.654568 0.637487 0.675951 O\n0.158520 0.655392 0.166125 O\n0.645314 0.222050 0.160963 O\n0.719153 0.574552 0.096835 O\n0.899481 0.717612 0.901503 O\n",
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"formula_full": "Li6 Mn8 B8 O24",
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{
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"structure_string": "Mg2 V2 F10\n1.0\n3.112499 4.320020 0.000000\n-3.112499 4.320020 0.000000\n0.000000 3.363020 6.778215\nMg V F\n2 2 10\ndirect\n0.527844 0.472156 0.250000 Mg\n0.472156 0.527844 0.750000 Mg\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.127619 0.872381 0.750000 F\n0.872381 0.127619 0.250000 F\n0.222448 0.274756 0.870880 F\n0.725244 0.777552 0.629120 F\n0.712057 0.321129 0.553071 F\n0.678871 0.287943 0.946929 F\n0.287943 0.678871 0.446929 F\n0.321129 0.712057 0.053071 F\n0.274756 0.222448 0.370880 F\n0.777552 0.725244 0.129120 F\n",
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{
"id": "mp-763359",
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"structure_string": "Li1 Cr2 Co1 O6\n1.0\n5.939355 -2.838989 -0.021677\n0.653131 2.831342 0.009075\n-1.400541 0.336665 5.762587\nLi Cr Co O\n1 2 1 6\ndirect\n0.657925 0.328811 0.161217 Li\n0.014186 0.012067 0.991668 Cr\n0.661400 0.328111 0.665235 Cr\n0.326670 0.664464 0.341746 Co\n0.022929 0.516405 0.219171 O\n0.342194 0.171932 0.547951 O\n0.326056 0.164882 0.127130 O\n0.695971 0.844411 0.908097 O\n0.630098 0.815082 0.425075 O\n0.983788 0.484444 0.779665 O\n",
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]
}