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{
"id": "mp-542130",
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"structure_string": "Rb4 Al4 B4 P8 H4 O36\n1.0\n8.530896 0.000000 0.000000\n0.000000 9.378197 0.000000\n0.000000 2.263424 9.234343\nRb Al B P H O\n4 4 4 8 4 36\ndirect\n0.608154 0.309205 0.560639 Rb\n0.108154 0.690795 0.939361 Rb\n0.391846 0.690795 0.439361 Rb\n0.891846 0.309205 0.060639 Rb\n0.153923 0.299685 0.431378 Al\n0.653923 0.700315 0.068622 Al\n0.846077 0.700315 0.568622 Al\n0.346077 0.299685 0.931378 Al\n0.950484 0.163622 0.698788 B\n0.450484 0.836378 0.801212 B\n0.049516 0.836378 0.301212 B\n0.549516 0.163622 0.198788 B\n0.065614 0.428248 0.705563 P\n0.565614 0.571752 0.794437 P\n0.934386 0.571752 0.294437 P\n0.434386 0.428248 0.205563 P\n0.264097 0.086629 0.721818 P\n0.764097 0.913371 0.778182 P\n0.735903 0.913371 0.278182 P\n0.235903 0.086629 0.221818 P\n0.934280 0.112284 0.496781 H\n0.434280 0.887716 0.003219 H\n0.065720 0.887716 0.503219 H\n0.565720 0.112284 0.996781 H\n0.930719 0.306539 0.734560 O\n0.430719 0.693461 0.765440 O\n0.069281 0.693461 0.265440 O\n0.569281 0.306539 0.234560 O\n0.306372 0.918747 0.752527 O\n0.806372 0.081253 0.747473 O\n0.693628 0.081253 0.247473 O\n0.193628 0.918747 0.252527 O\n0.280759 0.156287 0.560544 O\n0.780759 0.843713 0.939456 O\n0.719241 0.843713 0.439456 O\n0.219241 0.156287 0.060544 O\n0.013852 0.423375 0.305396 O\n0.513852 0.576625 0.194604 O\n0.986148 0.576625 0.694604 O\n0.486148 0.423375 0.805396 O\n0.087979 0.081605 0.770517 O\n0.587979 0.918395 0.729483 O\n0.912021 0.918395 0.229483 O\n0.412021 0.081605 0.270517 O\n0.330528 0.398081 0.341667 O\n0.830528 0.601919 0.158333 O\n0.669472 0.601919 0.658333 O\n0.169472 0.398081 0.841667 O\n0.367738 0.160307 0.815007 O\n0.867738 0.839693 0.684993 O\n0.632262 0.839693 0.184993 O\n0.132262 0.160307 0.315007 O\n0.155294 0.417906 0.568473 O\n0.655294 0.582094 0.931527 O\n0.844706 0.582094 0.431527 O\n0.344706 0.417906 0.068473 O\n0.963807 0.194785 0.536828 O\n0.463807 0.805215 0.963172 O\n0.036193 0.805215 0.463172 O\n0.536193 0.194785 0.036828 O\n",
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"formula_full": "Rb4 Al4 B4 P8 H4 O36",
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"updated_at": "2021-11-28T01:36:31.858000Z",
"spacegroup": 14
},
{
"id": "mp-1204154",
"created_at": "2022-09-04T14:44:27.334777Z",
"structure_string": "K4 Co2 C8 S8 N8 O6\n1.0\n5.734296 0.000000 0.000000\n0.000000 12.550264 0.000000\n0.000000 0.000000 12.888746\nK Co C S N O\n4 2 8 8 8 6\ndirect\n0.215824 0.651816 0.137525 K\n0.215824 0.348184 0.862475 K\n0.784176 0.848184 0.637525 K\n0.784176 0.151816 0.362475 K\n0.251196 0.500000 0.500000 Co\n0.748804 0.000000 0.000000 Co\n0.929387 0.663321 0.385289 C\n0.929387 0.336679 0.614711 C\n0.070613 0.836679 0.885289 C\n0.070613 0.163321 0.114711 C\n0.437123 0.922979 0.181733 C\n0.437123 0.077021 0.818267 C\n0.562877 0.577021 0.681733 C\n0.562877 0.422979 0.318267 C\n0.746386 0.739513 0.313203 S\n0.746386 0.260487 0.686797 S\n0.253614 0.760487 0.813203 S\n0.253614 0.239513 0.186797 S\n0.261475 0.888226 0.273190 S\n0.261475 0.111774 0.726810 S\n0.738525 0.611774 0.773190 S\n0.738525 0.388226 0.226810 S\n0.054010 0.609600 0.435567 N\n0.054010 0.390400 0.564433 N\n0.945990 0.890400 0.935567 N\n0.945990 0.109600 0.064433 N\n0.567381 0.948246 0.114252 N\n0.567381 0.051754 0.885748 N\n0.432619 0.551754 0.614252 N\n0.432619 0.448246 0.385748 N\n0.760402 0.696561 0.201376 O\n0.760402 0.303439 0.798624 O\n0.239598 0.803439 0.701376 O\n0.239598 0.196561 0.298624 O\n0.842593 0.000000 0.500000 O\n0.157407 0.500000 0.000000 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "K4 Co2 C8 S8 N8 O6",
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"energy": -230.45653816,
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"updated_at": "2021-11-28T01:36:34.767000Z",
"spacegroup": 18
},
{
"id": "mp-766533",
"created_at": "2022-09-04T14:44:27.583267Z",
"structure_string": "Li12 Cr3 Fe1 P4 C4 O28\n1.0\n6.470404 0.000000 0.000000\n0.000000 8.650314 0.000000\n0.000000 0.767327 9.998571\nLi Cr Fe P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.905325 0.617605 Li\n0.000000 0.903727 0.120514 Li\n0.225171 0.726286 0.874757 Li\n0.774829 0.726286 0.874757 Li\n0.225601 0.726143 0.375173 Li\n0.774399 0.726143 0.375173 Li\n0.726249 0.273879 0.625054 Li\n0.273751 0.273879 0.625054 Li\n0.726251 0.273159 0.125516 Li\n0.273749 0.273159 0.125516 Li\n0.500000 0.097559 0.880585 Li\n0.500000 0.097305 0.380612 Li\n0.500000 0.664812 0.606956 Cr\n0.500000 0.664496 0.106941 Cr\n0.000000 0.334521 0.892490 Cr\n0.000000 0.334353 0.394882 Fe\n0.000000 0.588934 0.641339 P\n0.000000 0.586254 0.141043 P\n0.500000 0.411236 0.859246 P\n0.500000 0.410893 0.359761 P\n0.500000 0.968296 0.646901 C\n0.500000 0.968362 0.146603 C\n0.000000 0.031524 0.853139 C\n0.000000 0.034772 0.350765 C\n0.500000 0.938919 0.523109 O\n0.000000 0.889654 0.816994 O\n0.500000 0.938707 0.022808 O\n0.500000 0.852807 0.739521 O\n0.000000 0.890436 0.320467 O\n0.500000 0.852911 0.239310 O\n0.186499 0.688050 0.585089 O\n0.813501 0.688050 0.585089 O\n0.186311 0.687165 0.087410 O\n0.813689 0.687165 0.087410 O\n0.500000 0.577787 0.906602 O\n0.000000 0.580630 0.796632 O\n0.500000 0.577629 0.406376 O\n0.000000 0.571253 0.297229 O\n0.500000 0.420905 0.703912 O\n0.000000 0.422282 0.595252 O\n0.500000 0.420030 0.204479 O\n0.000000 0.422047 0.090899 O\n0.313568 0.312161 0.914788 O\n0.686432 0.312161 0.914788 O\n0.687287 0.312289 0.415341 O\n0.312713 0.312289 0.415341 O\n0.000000 0.146782 0.760472 O\n0.500000 0.109975 0.682513 O\n0.000000 0.146116 0.255312 O\n0.000000 0.060401 0.976721 O\n0.500000 0.109921 0.182228 O\n0.000000 0.070177 0.473528 O\n",
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"density_atomic": 0.09291848889260511,
"volume": 559.6302804719676,
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"formula_full": "Li12 Cr3 Fe1 P4 C4 O28",
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"energy": -380.91212442,
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},
{
"id": "mp-708015",
"created_at": "2022-09-04T14:44:49.827213Z",
"structure_string": "Na2 Cu1 H20 C12 N12 O18\n1.0\n-6.861703 0.000000 0.000000\n3.387752 9.936996 0.000000\n-1.103310 -4.707026 -9.370698\nNa Cu H C N O\n2 1 20 12 12 18\ndirect\n0.757345 0.463866 0.397086 Na\n0.242655 0.536134 0.602914 Na\n0.000000 0.000000 0.000000 Cu\n0.122254 0.863155 0.367323 H\n0.877746 0.136845 0.632677 H\n0.773249 0.508011 0.012856 H\n0.226751 0.491989 0.987144 H\n0.697718 0.881873 0.560302 H\n0.302282 0.118127 0.439698 H\n0.336846 0.532987 0.212277 H\n0.663154 0.467013 0.787723 H\n0.698251 0.114357 0.127407 H\n0.301749 0.885643 0.872593 H\n0.683529 0.974546 0.165494 H\n0.316471 0.025454 0.834506 H\n0.082686 0.294908 0.322940 H\n0.917314 0.705092 0.677060 H\n0.928600 0.240767 0.419971 H\n0.071400 0.759233 0.580029 H\n0.428181 0.182678 0.180461 H\n0.571819 0.817322 0.819539 H\n0.560674 0.269013 0.096572 H\n0.439326 0.730987 0.903428 H\n0.099098 0.914561 0.199633 C\n0.900902 0.085439 0.800367 C\n0.945814 0.670512 0.198586 C\n0.054186 0.329488 0.801414 C\n0.895126 0.710219 0.995750 C\n0.104874 0.289781 0.004250 C\n0.675478 0.934858 0.392428 C\n0.324522 0.065142 0.607572 C\n0.513414 0.693814 0.395507 C\n0.486586 0.306186 0.604493 C\n0.471100 0.734347 0.191910 C\n0.528900 0.265653 0.808090 C\n0.008199 0.857884 0.068446 N\n0.991801 0.142116 0.931554 N\n0.063105 0.819636 0.262906 N\n0.936895 0.180364 0.737094 N\n0.870334 0.619322 0.062522 N\n0.129666 0.380678 0.937478 N\n0.594737 0.879042 0.258750 N\n0.405263 0.120958 0.741250 N\n0.636844 0.840407 0.457275 N\n0.363156 0.159593 0.542725 N\n0.428774 0.645489 0.263229 N\n0.571226 0.354511 0.736771 N\n0.209215 0.049540 0.263716 O\n0.790785 0.950460 0.736284 O\n0.910157 0.588394 0.258714 O\n0.089843 0.411606 0.741286 O\n0.813788 0.657818 0.874166 O\n0.186212 0.342182 0.125834 O\n0.786893 0.069511 0.460364 O\n0.213107 0.930489 0.539636 O\n0.482506 0.610365 0.454434 O\n0.517494 0.389635 0.545566 O\n0.392730 0.676686 0.067545 O\n0.607270 0.323314 0.932455 O\n0.745352 0.025257 0.101459 O\n0.254648 0.974743 0.898541 O\n0.003819 0.331264 0.407483 O\n0.996181 0.668736 0.592517 O\n0.568120 0.244955 0.175741 O\n0.431880 0.755045 0.824259 O\n",
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{
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"structure_string": "Cs4 Zr4 Zn2 H24 O12 F24\n1.0\n10.772849 0.000000 0.000000\n0.000000 6.950083 0.000000\n0.000000 6.255826 13.550864\nCs Zr Zn H O F\n4 4 2 24 12 24\ndirect\n0.209874 0.474845 0.584113 Cs\n0.290126 0.474845 0.084113 Cs\n0.790126 0.525155 0.415887 Cs\n0.709874 0.525155 0.915887 Cs\n0.464159 0.119275 0.866476 Zr\n0.035841 0.119275 0.366476 Zr\n0.535841 0.880725 0.133524 Zr\n0.964159 0.880725 0.633524 Zr\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.113640 0.031482 0.201894 H\n0.386360 0.031482 0.701894 H\n0.886360 0.968518 0.798106 H\n0.613640 0.968518 0.298106 H\n0.731831 0.152454 0.295321 H\n0.768169 0.152454 0.795321 H\n0.268169 0.847546 0.704679 H\n0.231831 0.847546 0.204679 H\n0.328522 0.946613 0.421923 H\n0.171478 0.946613 0.921923 H\n0.671478 0.053387 0.578077 H\n0.828522 0.053387 0.078077 H\n0.380824 0.546296 0.352919 H\n0.119176 0.546296 0.852919 H\n0.619176 0.453704 0.647081 H\n0.880824 0.453704 0.147081 H\n0.412567 0.621373 0.433669 H\n0.087433 0.621373 0.933669 H\n0.587433 0.378627 0.566331 H\n0.912567 0.378627 0.066331 H\n0.599865 0.217250 0.229923 H\n0.900135 0.217250 0.729923 H\n0.400135 0.782750 0.770077 H\n0.099865 0.782750 0.270077 H\n0.612796 0.506724 0.575635 O\n0.887204 0.506724 0.075635 O\n0.387204 0.493276 0.424365 O\n0.112796 0.493276 0.924365 O\n0.391173 0.847458 0.466065 O\n0.108827 0.847458 0.966065 O\n0.608827 0.152542 0.533935 O\n0.891173 0.152542 0.033935 O\n0.636398 0.122004 0.294649 O\n0.863602 0.122004 0.794649 O\n0.363602 0.877996 0.705351 O\n0.136398 0.877996 0.205351 O\n0.606667 0.037163 0.982920 F\n0.893333 0.037163 0.482920 F\n0.393333 0.962837 0.017080 F\n0.106667 0.962837 0.517080 F\n0.277460 0.120430 0.850003 F\n0.222540 0.120430 0.350003 F\n0.722540 0.879570 0.149997 F\n0.777460 0.879570 0.649997 F\n0.456134 0.411130 0.862503 F\n0.043866 0.411130 0.362503 F\n0.543866 0.588870 0.137497 F\n0.956134 0.588870 0.637497 F\n0.430094 0.203343 0.712779 F\n0.069906 0.203343 0.212779 F\n0.569906 0.796657 0.287221 F\n0.930094 0.796657 0.787221 F\n0.642232 0.210787 0.795976 F\n0.857768 0.210787 0.295976 F\n0.357768 0.789213 0.204024 F\n0.142232 0.789213 0.704024 F\n0.483949 0.821822 0.870943 F\n0.016051 0.821822 0.370943 F\n0.516051 0.178178 0.129057 F\n0.983949 0.178178 0.629057 F\n",
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{
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{
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}