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{
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{
"id": "mp-1246982",
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"structure_string": "Hf8 Cr8 Ag8 S32\n1.0\n11.880042 -0.026180 -0.064888\n-0.015592 7.098636 0.004199\n-0.065851 0.005093 12.991247\nHf Cr Ag S\n8 8 8 32\ndirect\n0.119204 0.900889 0.682255 Hf\n0.889501 0.119532 0.189664 Hf\n0.379780 0.879077 0.189718 Hf\n0.610165 0.098990 0.691062 Hf\n0.886346 0.617544 0.830398 Hf\n0.392118 0.378764 0.834506 Hf\n0.625624 0.606374 0.341163 Hf\n0.880373 0.392211 0.495161 Hf\n0.123495 0.363158 0.333802 Cr\n0.157664 0.625161 0.935808 Cr\n0.337069 0.619259 0.439190 Cr\n0.661527 0.374719 0.939824 Cr\n0.141030 0.130185 0.056151 Cr\n0.853880 0.919232 0.471102 Cr\n0.353802 0.114365 0.457569 Cr\n0.623118 0.864937 0.027769 Cr\n0.111174 0.361289 0.659630 Ag\n0.878433 0.612335 0.168133 Ag\n0.390431 0.390637 0.159373 Ag\n0.600993 0.643088 0.680674 Ag\n0.117170 0.877316 0.314383 Ag\n0.882092 0.127120 0.838343 Ag\n0.381900 0.883913 0.817968 Ag\n0.610098 0.122614 0.304379 Ag\n0.031768 0.863377 0.865064 S\n0.972531 0.137983 0.377042 S\n0.463731 0.859653 0.378964 S\n0.534748 0.128137 0.881208 S\n0.041248 0.355896 0.160828 S\n0.964713 0.607398 0.643921 S\n0.471239 0.369707 0.657884 S\n0.543337 0.655140 0.159353 S\n0.018255 0.393625 0.905208 S\n0.989174 0.596142 0.379527 S\n0.476611 0.392171 0.406911 S\n0.526280 0.612016 0.908716 S\n0.020714 0.890008 0.127297 S\n0.958287 0.085427 0.612519 S\n0.464724 0.904109 0.624257 S\n0.516849 0.100843 0.125586 S\n0.223163 0.865047 0.513030 S\n0.764287 0.125640 0.029794 S\n0.268299 0.868990 0.023304 S\n0.717453 0.146902 0.518480 S\n0.226155 0.363495 0.492717 S\n0.770920 0.633490 0.998383 S\n0.270160 0.371318 0.996928 S\n0.732183 0.652249 0.510351 S\n0.236013 0.141011 0.758048 S\n0.773803 0.874894 0.300640 S\n0.270682 0.135790 0.287821 S\n0.745082 0.870931 0.762177 S\n0.240399 0.623105 0.776082 S\n0.764983 0.376309 0.293395 S\n0.257491 0.599651 0.278615 S\n0.737729 0.376838 0.775932 S\n",
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"formula_full": "Hf8 Cr8 Ag8 S32",
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"updated_at": "2021-11-28T01:34:37.877000Z",
"spacegroup": 1
},
{
"id": "mp-729459",
"created_at": "2022-09-04T14:39:27.506426Z",
"structure_string": "Sn2 P4 Cl16 O6\n1.0\n-8.980355 0.000000 0.000000\n-3.849486 -8.403003 0.000000\n-3.546618 -2.547717 10.141285\nSn P Cl O\n2 4 16 6\ndirect\n0.907237 0.799971 0.233514 Sn\n0.086390 0.207374 0.772192 Sn\n0.792083 0.202688 0.068918 P\n0.226697 0.808925 0.363289 P\n0.209042 0.793592 0.931772 P\n0.773321 0.198508 0.635068 P\n0.539191 0.266338 0.093075 Cl\n0.784795 0.212517 0.448073 Cl\n0.040639 0.501018 0.292650 Cl\n0.455400 0.734201 0.915742 Cl\n0.237567 0.185388 0.924394 Cl\n0.279463 0.001946 0.258328 Cl\n0.317911 0.164337 0.585551 Cl\n0.812135 0.400629 0.090842 Cl\n0.412949 0.618241 0.314287 Cl\n0.190066 0.598779 0.903221 Cl\n0.712800 0.995635 0.747778 Cl\n0.584919 0.392551 0.684313 Cl\n0.686416 0.835168 0.412681 Cl\n0.765393 0.809187 0.078223 Cl\n0.208620 0.789271 0.549948 Cl\n0.958850 0.488458 0.710328 Cl\n0.946038 0.178087 0.654019 O\n0.858427 0.052026 0.175003 O\n0.148996 0.942157 0.824442 O\n0.057846 0.823648 0.346865 O\n0.126241 0.807768 0.078056 O\n0.873520 0.189852 0.922032 O\n",
"nsites": 28,
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"elements": [
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"volume": 765.2811416672569,
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"formula_full": "Sn2 P4 Cl16 O6",
"formula_reduced": "SnP2Cl8O3",
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"energy": -135.35739593,
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},
{
"id": "mp-689684",
"created_at": "2022-09-04T14:39:27.414259Z",
"structure_string": "P8 O20\n1.0\n8.185413 0.000000 0.000000\n0.278153 8.216536 0.000000\n0.003494 0.061496 8.470937\nP O\n8 20\ndirect\n0.015419 0.271814 0.023617 P\n0.273356 0.999401 0.026260 P\n0.962135 0.983952 0.203700 P\n0.893475 0.888992 0.868195 P\n0.783064 0.506825 0.519369 P\n0.489484 0.463677 0.704940 P\n0.382794 0.401496 0.367049 P\n0.511006 0.766421 0.527962 P\n0.285683 0.564146 0.337781 O\n0.287239 0.266470 0.303182 O\n0.430247 0.402713 0.854660 O\n0.065400 0.785529 0.864530 O\n0.858342 0.925896 0.055605 O\n0.899151 0.254081 0.885351 O\n0.682189 0.447853 0.677846 O\n0.903603 0.051934 0.777589 O\n0.772330 0.773359 0.809337 O\n0.955019 0.180352 0.183285 O\n0.383087 0.762917 0.397371 O\n0.233140 0.880007 0.883436 O\n0.680952 0.678424 0.475733 O\n0.419907 0.372726 0.553104 O\n0.561272 0.415303 0.283755 O\n0.903234 0.928742 0.356785 O\n0.148407 0.934824 0.164505 O\n0.184921 0.181119 0.981424 O\n0.446836 0.654742 0.674328 O\n0.724310 0.392286 0.375299 O\n",
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"elements": [
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"volume": 569.7191414208792,
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"formula_full": "P8 O20",
"formula_reduced": "P2O5",
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"energy": -190.03725366,
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"updated_at": "2021-11-28T01:34:25.230000Z",
"spacegroup": 1
},
{
"id": "mp-1282499",
"created_at": "2022-09-04T14:39:27.456565Z",
"structure_string": "Li2 Co4 Ni2 O12\n1.0\n0.619697 2.815447 -0.067182\n-2.943977 0.411808 11.398113\n6.492768 -0.023365 -0.154676\nLi Co Ni O\n2 4 2 12\ndirect\n0.328325 0.415246 0.331967 Li\n0.341585 0.917536 0.331942 Li\n0.647625 0.330894 0.673532 Co\n0.670131 0.827831 0.671985 Co\n0.001949 0.006883 0.991108 Co\n0.016164 0.502681 0.995276 Co\n0.340230 0.665785 0.333092 Ni\n0.315670 0.168224 0.334813 Ni\n0.772247 0.290428 0.369293 O\n0.802242 0.786368 0.367298 O\n0.869074 0.044853 0.301054 O\n0.877255 0.544839 0.299512 O\n0.159495 0.439984 0.687198 O\n0.178750 0.936083 0.681323 O\n0.507208 0.394139 0.982885 O\n0.559411 0.886889 0.977458 O\n0.146333 0.224498 0.647698 O\n0.171707 0.721645 0.646168 O\n0.448628 0.119899 0.023409 O\n0.512634 0.608627 0.019653 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.0964429285376647,
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"formula_full": "Li2 Co4 Ni2 O12",
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},
{
"id": "mp-667638",
"created_at": "2022-09-04T14:39:27.499963Z",
"structure_string": "Sr20 Cu10 Bi20 O58\n1.0\n5.423797 0.000000 0.000000\n2.651309 13.725403 0.000000\n2.671309 3.130951 24.893404\nSr Cu Bi O\n20 10 20 58\ndirect\n0.816131 0.839606 0.510082 Sr\n0.803545 0.420834 0.930646 Sr\n0.174027 0.745876 0.871340 Sr\n0.155774 0.577707 0.072469 Sr\n0.307271 0.507854 0.829526 Sr\n0.794227 0.059352 0.321877 Sr\n0.289929 0.338422 0.030156 Sr\n0.285440 0.159452 0.226282 Sr\n0.169378 0.159972 0.486619 Sr\n0.296704 0.951730 0.416100 Sr\n0.645367 0.491853 0.172549 Sr\n0.791421 0.252657 0.129053 Sr\n0.819824 0.616025 0.717989 Sr\n0.674093 0.043747 0.580581 Sr\n0.156758 0.384183 0.282110 Sr\n0.671264 0.837633 0.773341 Sr\n0.658989 0.660144 0.971135 Sr\n0.317576 0.728562 0.608361 Sr\n0.659528 0.272031 0.388863 Sr\n0.173970 0.940639 0.676908 Sr\n0.221805 0.174583 0.354993 Cu\n0.241877 0.940070 0.547028 Cu\n0.750141 0.824217 0.644211 Cu\n0.215736 0.374956 0.155057 Cu\n0.233724 0.541151 0.949393 Cu\n0.723859 0.458829 0.051875 Cu\n0.731125 0.058085 0.451293 Cu\n0.745062 0.623794 0.845211 Cu\n0.716671 0.278892 0.255602 Cu\n0.249653 0.720138 0.743830 Cu\n0.879863 0.976832 0.180335 Bi\n0.057996 0.459494 0.427679 Bi\n0.540242 0.383075 0.684693 Bi\n0.866252 0.317919 0.782015 Bi\n0.609968 0.583427 0.318093 Bi\n0.603005 0.345437 0.531432 Bi\n0.426820 0.231927 0.892691 Bi\n0.881412 0.149846 0.989707 Bi\n0.467750 0.657363 0.466385 Bi\n0.042609 0.021522 0.821464 Bi\n0.551430 0.767554 0.109292 Bi\n0.051768 0.229488 0.631094 Bi\n0.952395 0.671925 0.224608 Bi\n0.422949 0.880663 0.273348 Bi\n0.421475 0.066073 0.087033 Bi\n0.931017 0.538129 0.570242 Bi\n0.572399 0.931951 0.915924 Bi\n0.579066 0.114124 0.734093 Bi\n0.024910 0.849263 0.012671 Bi\n0.886690 0.775912 0.366801 Bi\n0.476454 0.307957 0.810382 O\n0.838259 0.109053 0.212801 O\n0.838058 0.462879 0.798469 O\n0.112231 0.540136 0.194019 O\n0.919566 0.657401 0.610483 O\n0.498787 0.669078 0.793008 O\n0.479800 0.497816 0.999919 O\n0.592665 0.632917 0.080085 O\n0.995836 0.883892 0.596409 O\n0.469709 0.224100 0.303538 O\n0.187233 0.334507 0.392024 O\n0.301684 0.011209 0.306814 O\n0.598431 0.691307 0.188893 O\n0.961032 0.232790 0.307127 O\n0.302406 0.199179 0.118419 O\n0.962785 0.330752 0.206950 O\n0.478386 0.115065 0.402765 O\n0.819558 0.889923 0.269566 O\n0.983364 0.000415 0.500158 O\n0.617604 0.993816 0.692045 O\n0.607617 0.211468 0.504837 O\n0.817204 0.067603 0.091274 O\n0.485569 0.999416 0.499168 O\n0.615175 0.801831 0.881587 O\n0.483500 0.795720 0.359592 O\n0.977750 0.119180 0.405226 O\n0.489736 0.580846 0.897060 O\n0.499492 0.765185 0.691730 O\n0.836170 0.455559 0.646478 O\n0.005036 0.666834 0.794051 O\n0.975648 0.538574 0.350700 O\n0.691747 0.417134 0.450078 O\n0.467982 0.415612 0.102891 O\n0.986458 0.583576 0.897703 O\n0.971968 0.935702 0.905003 O\n0.642511 0.021784 0.813941 O\n0.151577 0.717764 0.980943 O\n0.847696 0.283879 0.018896 O\n0.306167 0.368447 0.919811 O\n0.480890 0.148188 0.000305 O\n0.976586 0.502632 0.001202 O\n0.501523 0.882535 0.594398 O\n0.118550 0.097047 0.600457 O\n0.467480 0.332323 0.206089 O\n0.968374 0.418101 0.103522 O\n0.160064 0.892200 0.786756 O\n0.818548 0.228078 0.905134 O\n0.633674 0.852849 0.998023 O\n0.993185 0.776289 0.696390 O\n0.952401 0.773198 0.093980 O\n0.629042 0.250723 0.642788 O\n0.478355 0.981464 0.181553 O\n0.843223 0.690170 0.449992 O\n0.849826 0.905038 0.401285 O\n0.321644 0.786886 0.498496 O\n0.975833 0.117069 0.729156 O\n0.549547 0.583570 0.547986 O\n0.998268 0.309711 0.548372 O\n",
"nsites": 108,
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],
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"volume": 1853.1595791159943,
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"formula_full": "Sr20 Cu10 Bi20 O58",
"formula_reduced": "Sr10Cu5Bi10O29",
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"energy": -658.70499786,
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"spacegroup": 1
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{
"id": "mp-685992",
"created_at": "2022-09-04T14:39:27.435624Z",
"structure_string": "Li8 Cr4 Cl16\n1.0\n7.228764 0.000000 0.000000\n3.427474 6.584148 0.000000\n3.369472 1.253809 12.323720\nLi Cr Cl\n8 4 16\ndirect\n0.157507 0.177898 0.949122 Li\n0.738783 0.752422 0.256573 Li\n0.032019 0.491645 0.495016 Li\n0.744521 0.777714 0.742205 Li\n0.253967 0.762564 0.244581 Li\n0.490693 0.033477 0.479884 Li\n0.016829 0.983795 0.502185 Li\n0.258824 0.242325 0.249188 Li\n0.750399 0.245951 0.745747 Cr\n0.247687 0.752584 0.746352 Cr\n0.487056 0.496083 0.009139 Cr\n0.750174 0.255156 0.250159 Cr\n0.354245 0.384596 0.894620 Cl\n0.613705 0.585611 0.647824 Cl\n0.825559 0.390178 0.875869 Cl\n0.375095 0.871349 0.859892 Cl\n0.879858 0.838419 0.392341 Cl\n0.118029 0.647687 0.629571 Cl\n0.888691 0.915652 0.848543 Cl\n0.649046 0.110924 0.629075 Cl\n0.108136 0.112106 0.141061 Cl\n0.368077 0.892550 0.366580 Cl\n0.875947 0.380487 0.360254 Cl\n0.134725 0.150578 0.602853 Cl\n0.640876 0.106314 0.144599 Cl\n0.403720 0.365407 0.370206 Cl\n0.155682 0.592349 0.136949 Cl\n0.617651 0.621679 0.117113 Cl\n",
"nsites": 28,
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"elements": [
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"volume": 586.55055938501,
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"formula_full": "Li8 Cr4 Cl16",
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{
"id": "mp-1073877",
"created_at": "2022-09-04T14:39:27.443000Z",
"structure_string": "Mg12 Si10\n1.0\n5.030160 0.000000 0.000000\n-0.768000 -5.924648 0.000000\n-2.282017 0.117383 -13.818671\nMg Si\n12 10\ndirect\n0.172355 0.837142 0.009861 Mg\n0.750032 0.881481 0.487854 Mg\n0.166812 0.370202 0.361679 Mg\n0.927570 0.184198 0.653454 Mg\n0.070090 0.455270 0.829341 Mg\n0.743262 0.897070 0.144563 Mg\n0.183027 0.868949 0.363366 Mg\n0.250884 0.602821 0.575312 Mg\n0.624674 0.635522 0.923544 Mg\n0.729653 0.398985 0.150526 Mg\n0.163263 0.336962 0.034888 Mg\n0.597073 0.135099 0.920098 Mg\n0.332722 0.085280 0.552740 Si\n0.654992 0.396907 0.489532 Si\n0.284722 0.073986 0.194894 Si\n0.449571 0.922722 0.735103 Si\n0.805621 0.677012 0.674430 Si\n0.669942 0.615823 0.321890 Si\n0.271950 0.647182 0.194936 Si\n0.498085 0.365010 0.735545 Si\n0.007532 0.928460 0.818034 Si\n0.649600 0.187587 0.332001 Si\n",
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"formula_full": "Mg12 Si10",
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