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"results": [
{
"id": "mp-17971",
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"structure_string": "Rb2 Li14 Pr3 O14\n1.0\n-3.747562 4.189660 6.849150\n3.747562 -4.189660 6.849150\n3.747562 4.189660 -6.849150\nRb Li Pr O\n2 14 3 14\ndirect\n0.500000 0.762244 0.262244 Rb\n0.500000 0.237756 0.737756 Rb\n0.713036 0.145249 0.123781 Li\n0.978532 0.854751 0.567787 Li\n0.021468 0.589254 0.876219 Li\n0.286964 0.410746 0.432213 Li\n0.021468 0.145249 0.432213 Li\n0.158676 0.500000 0.658676 Li\n0.841324 0.500000 0.341324 Li\n0.414257 0.768581 0.645675 Li\n0.585743 0.231419 0.354325 Li\n0.877094 0.231419 0.645675 Li\n0.122906 0.768581 0.354325 Li\n0.713036 0.589254 0.567787 Li\n0.286964 0.854751 0.876219 Li\n0.978532 0.410746 0.123781 Li\n0.000000 0.000000 0.000000 Pr\n0.272091 0.272091 0.000000 Pr\n0.727909 0.727909 0.000000 Pr\n0.058043 0.867776 0.190268 O\n0.401664 0.624143 0.777521 O\n0.846623 0.624143 0.222479 O\n0.598336 0.375857 0.222479 O\n0.153377 0.375857 0.777521 O\n0.758939 0.063997 0.305058 O\n0.241061 0.546119 0.305058 O\n0.241061 0.936003 0.694942 O\n0.758939 0.453881 0.694942 O\n0.000000 0.693823 0.693823 O\n0.000000 0.306177 0.306177 O\n0.677508 0.867776 0.809732 O\n0.322492 0.132224 0.190268 O\n0.941957 0.132224 0.809732 O\n",
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"spacegroup": 71
},
{
"id": "mp-1204695",
"created_at": "2022-09-04T14:47:29.476169Z",
"structure_string": "Tc3 H36 C12 S6 Cl12 O6\n1.0\n9.168869 0.000000 0.000000\n-0.219425 9.434004 0.000000\n-2.940181 -3.852020 13.615817\nTc H C S Cl O\n3 36 12 6 12 6\ndirect\n0.500000 0.500000 0.500000 Tc\n0.842473 0.795123 0.143985 Tc\n0.157527 0.204877 0.856015 Tc\n0.462845 0.830557 0.950797 H\n0.537155 0.169443 0.049203 H\n0.407930 0.693596 0.833575 H\n0.592070 0.306404 0.166425 H\n0.391186 0.647118 0.944830 H\n0.608814 0.352882 0.055170 H\n0.703319 0.416074 0.854940 H\n0.296681 0.583926 0.145060 H\n0.523808 0.414988 0.890029 H\n0.476192 0.585012 0.109971 H\n0.540681 0.467254 0.780704 H\n0.459319 0.532746 0.219296 H\n0.993357 0.338666 0.156136 H\n0.006643 0.661334 0.843864 H\n0.074367 0.346982 0.282955 H\n0.925633 0.653018 0.717045 H\n0.874253 0.348981 0.243231 H\n0.125747 0.651019 0.756769 H\n0.998595 0.736910 0.417175 H\n0.001405 0.263090 0.582825 H\n0.873765 0.572034 0.387909 H\n0.126235 0.427966 0.612091 H\n0.075245 0.566040 0.427015 H\n0.924755 0.433960 0.572985 H\n0.387467 0.990853 0.177927 H\n0.612533 0.009147 0.822073 H\n0.393097 0.877602 0.261887 H\n0.606903 0.122398 0.738113 H\n0.402061 0.076775 0.307065 H\n0.597939 0.923225 0.692935 H\n0.794993 0.988769 0.418674 H\n0.205007 0.011231 0.581326 H\n0.629488 0.079291 0.441317 H\n0.370512 0.920709 0.558683 H\n0.621538 0.878744 0.400146 H\n0.378462 0.121256 0.599854 H\n0.455528 0.713023 0.912549 C\n0.544472 0.286977 0.087451 C\n0.597422 0.467907 0.855637 C\n0.402578 0.532093 0.144363 C\n0.984029 0.381655 0.232748 C\n0.015971 0.618345 0.767252 C\n0.985098 0.617004 0.387545 C\n0.014902 0.382996 0.612455 C\n0.431821 0.982774 0.252749 C\n0.568179 0.017226 0.747251 C\n0.672798 0.982946 0.396780 C\n0.327202 0.017054 0.603220 C\n0.642007 0.656306 0.923823 S\n0.357993 0.343694 0.076177 S\n0.009191 0.578260 0.263708 S\n0.990809 0.421740 0.736292 S\n0.631252 0.995184 0.272697 S\n0.368748 0.004816 0.727303 S\n0.708594 0.677768 0.564933 Cl\n0.291406 0.322232 0.435067 Cl\n0.613211 0.379652 0.367304 Cl\n0.386789 0.620348 0.632696 Cl\n0.618866 0.345438 0.594695 Cl\n0.381134 0.654562 0.405305 Cl\n0.033164 0.717779 0.063986 Cl\n0.966836 0.282221 0.936014 Cl\n0.003969 0.949444 0.280141 Cl\n0.996031 0.050556 0.719859 Cl\n0.787881 0.980579 0.066539 Cl\n0.212119 0.019421 0.933461 Cl\n0.685791 0.646484 0.032366 O\n0.314209 0.353516 0.967634 O\n0.859238 0.619320 0.206158 O\n0.140762 0.380680 0.793842 O\n0.659928 0.839089 0.210612 O\n0.340072 0.160911 0.789388 O\n",
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"elements": [
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"C",
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],
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"density": 1.6753151190348043,
"density_atomic": 0.06368039282775115,
"volume": 1177.756553777349,
"volume_molar": 9.456820997146274,
"formula_full": "Tc3 H36 C12 S6 Cl12 O6",
"formula_reduced": "TcH12C4S2(Cl2O)2",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -382.28355494,
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"updated_at": "2021-11-28T01:38:11.238000Z",
"spacegroup": 2
},
{
"id": "mp-19113",
"created_at": "2022-09-04T14:47:29.479997Z",
"structure_string": "Co4 Te4 O12\n1.0\n5.397197 0.002018 0.000668\n0.002008 6.066959 0.000342\n0.001847 -0.000029 7.567832\nCo Te O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.512284 0.486229 0.249968 Te\n0.011786 0.014115 0.750184 Te\n0.988215 0.985885 0.249816 Te\n0.487715 0.513771 0.750032 Te\n0.839287 0.447547 0.750113 O\n0.863800 0.182394 0.435703 O\n0.864108 0.182812 0.064483 O\n0.160713 0.552453 0.249887 O\n0.636097 0.682302 0.436230 O\n0.135892 0.817188 0.935517 O\n0.339664 0.052028 0.249630 O\n0.635341 0.683019 0.064281 O\n0.363903 0.317698 0.563770 O\n0.136200 0.817606 0.564298 O\n0.660335 0.947972 0.750370 O\n0.364660 0.316981 0.935719 O\n",
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"volume": 247.80538862775018,
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"formula_full": "Co4 Te4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "mp-1220547",
"created_at": "2022-09-04T14:47:29.482186Z",
"structure_string": "Nb2 W2 O14\n1.0\n-3.708643 3.762001 5.292027\n3.708643 -3.762001 5.292027\n3.708643 3.762001 -5.292027\nNb W O\n2 2 14\ndirect\n0.000000 0.498665 0.498665 Nb\n0.500000 0.498665 0.998665 Nb\n0.499964 0.498805 0.498841 W\n0.500036 0.998877 0.998841 W\n0.557010 0.807572 0.750562 O\n0.189636 0.440133 0.750497 O\n0.557159 0.815928 0.118317 O\n0.197701 0.440694 0.384043 O\n0.197611 0.815928 0.758769 O\n0.556650 0.440694 0.742992 O\n0.442990 0.193552 0.250562 O\n0.810364 0.560862 0.250497 O\n0.443350 0.186342 0.884043 O\n0.802389 0.561158 0.618317 O\n0.802299 0.186342 0.242992 O\n0.442841 0.561158 0.258769 O\n0.151426 0.846740 0.195313 O\n0.848574 0.043887 0.695313 O\n",
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"formula_full": "Nb2 W2 O14",
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"spacegroup": 46
},
{
"id": "mp-1273133",
"created_at": "2022-09-04T14:47:29.483186Z",
"structure_string": "Mn14 Pb2 O24\n1.0\n-0.001084 -7.687142 -0.001833\n-0.001630 -0.001648 -7.487845\n7.496065 0.000970 0.001266\nMn Pb O\n14 2 24\ndirect\n0.999994 0.500063 0.509081 Mn\n0.499732 0.999858 0.495423 Mn\n0.499869 0.500077 0.000069 Mn\n0.750618 0.749746 0.749921 Mn\n0.749799 0.249532 0.249730 Mn\n0.250266 0.750378 0.249763 Mn\n0.249458 0.250219 0.750180 Mn\n0.500150 0.000028 0.988314 Mn\n0.000156 0.500000 0.005426 Mn\n0.000165 0.000128 0.500703 Mn\n0.250623 0.249484 0.249763 Mn\n0.250069 0.749688 0.749918 Mn\n0.749861 0.250267 0.749962 Mn\n0.749435 0.750545 0.249813 Mn\n0.999957 0.000100 0.005060 Pb\n0.500198 0.500219 0.494277 Pb\n0.982244 0.686079 0.824984 O\n0.517355 0.182918 0.314826 O\n0.516525 0.814127 0.675573 O\n0.981849 0.316695 0.185445 O\n0.483417 0.186220 0.675282 O\n0.018084 0.683776 0.184945 O\n0.017751 0.313474 0.825346 O\n0.482678 0.816402 0.315372 O\n0.176113 0.983994 0.316601 O\n0.679859 0.500919 0.811332 O\n0.323807 0.515351 0.183650 O\n0.820117 0.999480 0.689596 O\n0.319773 0.499297 0.811251 O\n0.824298 0.016124 0.316394 O\n0.180062 0.000508 0.689652 O\n0.675625 0.484578 0.183902 O\n0.690292 0.177941 0.000469 O\n0.189526 0.677494 0.499387 O\n0.810139 0.322378 0.499526 O\n0.310116 0.822046 0.000597 O\n0.176516 0.315278 0.515727 O\n0.678008 0.816477 0.983602 O\n0.322397 0.183846 0.983444 O\n0.823099 0.684264 0.515694 O\n",
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{
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"structure_string": "Tb6 Os1 I10\n1.0\n7.757747 0.000000 0.000000\n-2.527703 9.430664 0.000000\n-1.199102 -3.387906 9.122950\nTb Os I\n6 1 10\ndirect\n0.349664 0.126564 0.166886 Tb\n0.650336 0.873436 0.833114 Tb\n0.972423 0.283458 0.084457 Tb\n0.027577 0.716542 0.915543 Tb\n0.886132 0.959845 0.243427 Tb\n0.113868 0.040155 0.756573 Tb\n0.000000 0.000000 0.000000 Os\n0.356822 0.454581 0.273359 I\n0.643178 0.545419 0.726641 I\n0.789464 0.262207 0.349875 I\n0.210536 0.737793 0.650125 I\n0.547488 0.183001 0.909149 I\n0.452512 0.816999 0.090851 I\n0.737555 0.911384 0.537870 I\n0.262445 0.088616 0.462130 I\n0.913374 0.630132 0.179780 I\n0.086626 0.369868 0.820220 I\n",
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{
"id": "mp-758471",
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n-5.502745 0.000000 0.000000\n0.000000 0.000007 6.262681\n0.000000 8.096322 0.000009\nLi Co Si O\n4 4 4 16\ndirect\n0.000000 0.750000 0.326573 Li\n0.500000 0.750000 0.826572 Li\n0.000000 0.250000 0.673427 Li\n0.500000 0.250000 0.173428 Li\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.250000 0.347791 Si\n0.500000 0.250001 0.847791 Si\n0.000000 0.750000 0.652209 Si\n0.500000 0.749999 0.152209 Si\n0.240095 0.750000 0.527636 O\n0.740095 0.750000 0.027635 O\n0.240095 0.250000 0.472364 O\n0.740095 0.250000 0.972365 O\n0.759905 0.250000 0.472364 O\n0.259905 0.250000 0.972365 O\n0.759905 0.750000 0.527636 O\n0.259905 0.750000 0.027635 O\n0.000000 0.036694 0.230614 O\n0.500000 0.036689 0.730614 O\n0.000000 0.463305 0.230614 O\n0.500000 0.463310 0.730615 O\n0.000000 0.536695 0.769386 O\n0.500000 0.536690 0.269385 O\n0.000000 0.963306 0.769386 O\n0.500000 0.963311 0.269386 O\n",
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{
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"structure_string": "Na5 Ni9 O18\n1.0\n5.737903 0.000000 0.000000\n-0.708621 7.445180 0.000000\n-2.297613 -1.795914 8.082533\nNa Ni O\n5 9 18\ndirect\n0.004379 0.339864 0.874156 Na\n0.000000 0.000000 0.000000 Na\n0.995621 0.660136 0.125844 Na\n0.003481 0.704854 0.482791 Na\n0.996519 0.295146 0.517209 Na\n0.501393 0.832601 0.725727 Ni\n0.506397 0.499416 0.833604 Ni\n0.502295 0.167580 0.940859 Ni\n0.497705 0.832420 0.059141 Ni\n0.493603 0.500584 0.166396 Ni\n0.498607 0.167399 0.274273 Ni\n0.494351 0.834341 0.392025 Ni\n0.500000 0.500000 0.500000 Ni\n0.505649 0.165659 0.607975 Ni\n0.695774 0.399692 0.664989 O\n0.327041 0.255617 0.755624 O\n0.684041 0.085135 0.795438 O\n0.687149 0.740465 0.926014 O\n0.321582 0.928204 0.884018 O\n0.689815 0.402973 0.004444 O\n0.310185 0.597027 0.995556 O\n0.678418 0.071796 0.115982 O\n0.672959 0.744383 0.244376 O\n0.312851 0.259535 0.073986 O\n0.315959 0.914865 0.204562 O\n0.678075 0.423565 0.352079 O\n0.304226 0.600308 0.335011 O\n0.681990 0.066135 0.470228 O\n0.327750 0.261461 0.435483 O\n0.672250 0.738539 0.564517 O\n0.318010 0.933865 0.529772 O\n0.321925 0.576435 0.647921 O\n",
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{
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{
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