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{
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{
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{
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"structure_string": "Ca16 Se4 N16\n1.0\n12.968237 0.000000 0.000000\n0.000000 3.649291 0.000000\n0.000000 0.000000 13.470365\nCa Se N\n16 4 16\ndirect\n0.007874 0.250000 0.115617 Ca\n0.507874 0.250000 0.384383 Ca\n0.992126 0.750000 0.884383 Ca\n0.492126 0.750000 0.615617 Ca\n0.766610 0.250000 0.031501 Ca\n0.266610 0.250000 0.468499 Ca\n0.233390 0.750000 0.968499 Ca\n0.733390 0.750000 0.531501 Ca\n0.459774 0.250000 0.868157 Ca\n0.959774 0.250000 0.631843 Ca\n0.540226 0.750000 0.131843 Ca\n0.040226 0.750000 0.368157 Ca\n0.240672 0.250000 0.741443 Ca\n0.740672 0.250000 0.758557 Ca\n0.759328 0.750000 0.258557 Ca\n0.259328 0.750000 0.241443 Ca\n0.365702 0.250000 0.087656 Se\n0.865702 0.250000 0.412344 Se\n0.634298 0.750000 0.912344 Se\n0.134298 0.750000 0.587656 Se\n0.667296 0.250000 0.165789 N\n0.167296 0.250000 0.334211 N\n0.332704 0.750000 0.834211 N\n0.832704 0.750000 0.665789 N\n0.132116 0.250000 0.877406 N\n0.632116 0.250000 0.622594 N\n0.867884 0.750000 0.122594 N\n0.367884 0.750000 0.377406 N\n0.093399 0.250000 0.967554 N\n0.593399 0.250000 0.532446 N\n0.906601 0.750000 0.032446 N\n0.406601 0.750000 0.467554 N\n0.610339 0.250000 0.249232 N\n0.110339 0.250000 0.250768 N\n0.389661 0.750000 0.750768 N\n0.889661 0.750000 0.749232 N\n",
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"formula_full": "Ca16 Se4 N16",
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{
"id": "mp-1235030",
"created_at": "2022-09-04T14:39:48.892123Z",
"structure_string": "Li1 Eu1 Y1 O2\n1.0\n2.349946 0.595138 8.860860\n-1.130928 0.652942 8.624336\n0.659569 -2.332680 8.860860\nLi Eu Y O\n1 1 1 2\ndirect\n0.279844 0.667983 0.279844 Li\n0.917761 0.032970 0.917761 Eu\n0.565308 0.390323 0.565308 Y\n0.244738 0.172643 0.244738 O\n0.877766 0.631914 0.877766 O\n",
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"formula_full": "Li1 Eu1 Y1 O2",
"formula_reduced": "LiEuYO2",
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{
"id": "mp-1220482",
"created_at": "2022-09-04T14:39:41.796323Z",
"structure_string": "Nb4 Al4 Cr4\n1.0\n-2.473493 -4.312542 0.000000\n-4.971923 0.014395 0.000000\n0.000000 0.000000 -8.355365\nNb Al Cr\n4 4 4\ndirect\n0.336140 0.336126 0.558582 Nb\n0.668327 0.668345 0.431270 Nb\n0.668327 0.668345 0.068730 Nb\n0.336140 0.336126 0.941418 Nb\n0.995260 0.995338 0.494527 Al\n0.995260 0.995338 0.005473 Al\n0.832846 0.342558 0.750000 Al\n0.342518 0.832842 0.750000 Al\n0.833606 0.833670 0.750000 Cr\n0.170772 0.648756 0.250000 Cr\n0.648894 0.170715 0.250000 Cr\n0.171910 0.171840 0.250000 Cr\n",
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"density": 6.362105090589237,
"density_atomic": 0.06687095061672232,
"volume": 179.4501183148902,
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"formula_full": "Nb4 Al4 Cr4",
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{
"id": "mp-1213340",
"created_at": "2022-09-04T14:39:58.625496Z",
"structure_string": "Eu4 Co2 Ru2 O12\n1.0\n4.490389 0.000000 -3.114603\n0.000000 5.785895 0.000000\n4.491742 0.000000 6.347757\nEu Co Ru O\n4 2 2 12\ndirect\n0.017371 0.432560 0.251084 Eu\n0.982629 0.567440 0.748916 Eu\n0.482629 0.932560 0.248916 Eu\n0.517371 0.067440 0.751084 Eu\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.184786 0.709095 0.052854 O\n0.815214 0.290905 0.947146 O\n0.315214 0.209095 0.447146 O\n0.684786 0.790905 0.552854 O\n0.298518 0.189050 0.046145 O\n0.701482 0.810950 0.953855 O\n0.201482 0.689050 0.453855 O\n0.798518 0.310950 0.546145 O\n0.903098 0.030216 0.246379 O\n0.096902 0.969784 0.753621 O\n0.596902 0.530216 0.253621 O\n0.403098 0.469784 0.746379 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Co-Eu-O-Ru",
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"density_atomic": 0.08134538985348187,
"volume": 245.86519329520343,
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"formula_full": "Eu4 Co2 Ru2 O12",
"formula_reduced": "Eu2CoRuO6",
"formula_anonymous": "ABC2D6",
"energy": -180.12793218000002,
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"spacegroup": 14
},
{
"id": "mp-1181685",
"created_at": "2022-09-04T14:39:41.158712Z",
"structure_string": "Cu12 H16 Se4 O32\n1.0\n7.737848 0.189289 -0.003387\n0.153835 6.723823 -0.083562\n-0.007540 -0.169887 15.014718\nCu H Se O\n12 16 4 32\ndirect\n0.408186 0.246584 0.450017 Cu\n0.910090 0.254941 0.049575 Cu\n0.590824 0.751383 0.553007 Cu\n0.098377 0.744430 0.947876 Cu\n0.646120 0.981212 0.376528 Cu\n0.175824 0.523007 0.134711 Cu\n0.355294 0.474937 0.622653 Cu\n0.798566 0.987131 0.881478 Cu\n0.294509 0.989275 0.614959 Cu\n0.860526 0.469710 0.875770 Cu\n0.693679 0.491442 0.386964 Cu\n0.175769 0.007049 0.110218 Cu\n0.117413 0.238113 0.747679 H\n0.618714 0.231481 0.752116 H\n0.891800 0.698676 0.257846 H\n0.379505 0.803510 0.246555 H\n0.646529 0.710202 0.105199 H\n0.158509 0.667776 0.393523 H\n0.358793 0.192164 0.896393 H\n0.857726 0.204723 0.605105 H\n0.103480 0.866151 0.443806 H\n0.584446 0.647579 0.974752 H\n0.898257 0.386166 0.547493 H\n0.403742 0.158692 0.024762 H\n0.912503 0.136496 0.476071 H\n0.397419 0.390403 0.947931 H\n0.089717 0.643010 0.523748 H\n0.617006 0.892538 0.045609 H\n0.526818 0.250984 0.168647 Se\n0.028485 0.216379 0.333933 Se\n0.466621 0.732810 0.830715 Se\n0.968836 0.736618 0.668951 Se\n0.740367 0.246145 0.144170 O\n0.242991 0.235554 0.352216 O\n0.252178 0.780044 0.849323 O\n0.753332 0.771527 0.650873 O\n0.857583 0.227925 0.931989 O\n0.353405 0.227427 0.566974 O\n0.141299 0.754917 0.066198 O\n0.640408 0.742379 0.434400 O\n0.441643 0.074751 0.081690 O\n0.943916 0.437636 0.378041 O\n0.533147 0.567460 0.920909 O\n0.047685 0.954697 0.631049 O\n0.549621 0.951078 0.869542 O\n0.040719 0.566360 0.578611 O\n0.445208 0.470803 0.129410 O\n0.959760 0.049880 0.420777 O\n0.591504 0.249895 0.370419 O\n0.093905 0.267559 0.128075 O\n0.403720 0.739639 0.629935 O\n0.905496 0.733657 0.873131 O\n0.830311 0.263898 0.547237 O\n0.329511 0.268062 0.951530 O\n0.175650 0.739770 0.450507 O\n0.677388 0.759543 0.046602 O\n0.834889 0.364553 0.756936 O\n0.242852 0.197696 0.748929 O\n0.256193 0.850576 0.243017 O\n0.765224 0.675496 0.253148 O\n0.162409 0.670585 0.249244 O\n0.682683 0.869683 0.258287 O\n0.742462 0.184500 0.750675 O\n0.328457 0.380738 0.741566 O\n",
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],
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"density": 3.41727839738687,
"density_atomic": 0.08198427321761168,
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"formula_full": "Cu12 H16 Se4 O32",
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{
"id": "mp-768452",
"created_at": "2022-09-04T14:39:41.123622Z",
"structure_string": "Li10 Bi4 B8 O24\n1.0\n6.473769 0.000000 0.000000\n0.000000 8.873650 0.000000\n0.000000 4.737101 9.294355\nLi Bi B O\n10 4 8 24\ndirect\n0.976639 0.611835 0.511518 Li\n0.483731 0.403098 0.979349 Li\n0.483944 0.828734 0.451132 Li\n0.971477 0.157337 0.044562 Li\n0.516056 0.828734 0.951132 Li\n0.183392 0.294220 0.166257 Li\n0.028523 0.157337 0.544562 Li\n0.023361 0.611835 0.011518 Li\n0.816608 0.294220 0.666257 Li\n0.516269 0.403098 0.479349 Li\n0.231882 0.800904 0.206426 Bi\n0.768118 0.800904 0.706426 Bi\n0.717504 0.187893 0.296616 Bi\n0.282496 0.187893 0.796616 Bi\n0.080878 0.460073 0.822359 B\n0.593985 0.535269 0.683201 B\n0.572880 0.056896 0.108362 B\n0.077088 0.950505 0.388097 B\n0.427120 0.056896 0.608362 B\n0.922912 0.950505 0.888097 B\n0.919122 0.460073 0.322359 B\n0.406015 0.535269 0.183201 B\n0.544580 0.384704 0.680029 O\n0.046578 0.418858 0.709614 O\n0.185261 0.339403 0.944187 O\n0.697497 0.660409 0.565397 O\n0.554704 0.572428 0.795224 O\n0.473360 0.004120 0.017903 O\n0.182865 0.799682 0.434762 O\n0.016936 0.606700 0.823282 O\n0.549299 0.962430 0.254613 O\n0.066653 0.065451 0.243627 O\n0.683934 0.206741 0.056369 O\n0.964980 0.988978 0.483055 O\n0.526640 0.004120 0.517903 O\n0.817135 0.799682 0.934762 O\n0.450701 0.962430 0.754614 O\n0.933347 0.065451 0.743627 O\n0.455420 0.384704 0.180029 O\n0.316066 0.206741 0.556369 O\n0.035020 0.988978 0.983055 O\n0.953422 0.418858 0.209614 O\n0.814739 0.339403 0.444187 O\n0.302503 0.660409 0.065397 O\n0.445296 0.572428 0.295224 O\n0.983064 0.606700 0.323282 O\n",
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{
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"structure_string": "Mn12 Cu6 O24\n1.0\n3.029526 -5.247292 0.000000\n3.029526 5.247292 0.000000\n0.000000 0.000000 14.784085\nMn Cu O\n12 6 24\ndirect\n0.000000 0.000000 0.002294 Mn\n0.167694 0.832306 0.791595 Mn\n0.664612 0.832306 0.791595 Mn\n0.666667 0.333333 0.669465 Mn\n0.167694 0.335388 0.791595 Mn\n0.834634 0.165366 0.457901 Mn\n0.330731 0.165366 0.457901 Mn\n0.834634 0.669269 0.457901 Mn\n0.499729 0.500271 0.126164 Mn\n0.000541 0.500271 0.126164 Mn\n0.666667 0.333333 0.292688 Mn\n0.499729 0.999459 0.126164 Mn\n0.666667 0.333333 0.915485 Cu\n0.333333 0.666667 0.580383 Cu\n0.333333 0.666667 0.958101 Cu\n0.000000 0.000000 0.249761 Cu\n0.000000 0.000000 0.623679 Cu\n0.333333 0.666667 0.333592 Cu\n0.485477 0.970954 0.865979 O\n0.029046 0.514523 0.865979 O\n0.333333 0.666667 0.714041 O\n0.152801 0.305602 0.532408 O\n0.849351 0.150649 0.717049 O\n0.485477 0.514523 0.865979 O\n0.000000 0.000000 0.866010 O\n0.694398 0.847199 0.532408 O\n0.301297 0.150649 0.717049 O\n0.000000 0.000000 0.383195 O\n0.817183 0.634367 0.203149 O\n0.515637 0.484363 0.380259 O\n0.849351 0.698703 0.717049 O\n0.152801 0.847199 0.532408 O\n0.666667 0.333333 0.530551 O\n0.365633 0.182817 0.203149 O\n0.968725 0.484363 0.380259 O\n0.666667 0.333333 0.049604 O\n0.817183 0.182817 0.203149 O\n0.515637 0.031275 0.380259 O\n0.181807 0.818193 0.052010 O\n0.333333 0.666667 0.201613 O\n0.636385 0.818193 0.052010 O\n0.181807 0.363615 0.052010 O\n",
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{
"id": "mp-542606",
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"structure_string": "Pu17\n1.0\n5.168143 5.826663 0.000000\n-5.168143 5.826663 0.000000\n0.000000 4.625207 6.288572\nPu\n17\ndirect\n0.000000 0.000000 0.000000 Pu\n0.731364 0.268636 0.500000 Pu\n0.268636 0.731364 0.500000 Pu\n0.868015 0.868015 0.758336 Pu\n0.131985 0.131985 0.241664 Pu\n0.682516 0.682516 0.242862 Pu\n0.317484 0.317484 0.757138 Pu\n0.593645 0.593645 0.729164 Pu\n0.406355 0.406355 0.270836 Pu\n0.145150 0.575429 0.025474 Pu\n0.424571 0.854850 0.974526 Pu\n0.854850 0.424571 0.974526 Pu\n0.575429 0.145150 0.025474 Pu\n0.990939 0.690284 0.416690 Pu\n0.309716 0.009061 0.583310 Pu\n0.009061 0.309716 0.583310 Pu\n0.690284 0.990939 0.416690 Pu\n",
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