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{
"id": "mp-1094743",
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"structure_string": "Mg1 Zr1\n1.0\n3.526620 0.000000 0.000000\n0.000000 3.526620 0.000000\n0.000000 0.000000 3.526620\nMg Zr\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Zr\n",
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{
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{
"id": "mp-28572",
"created_at": "2022-09-04T14:42:10.481117Z",
"structure_string": "La2 Br4\n1.0\n2.074357 -3.592891 0.000000\n2.074357 3.592891 0.000000\n0.000000 0.000000 15.293431\nLa Br\n2 4\ndirect\n0.000000 0.000000 0.750000 La\n0.000000 0.000000 0.250000 La\n0.333333 0.666667 0.124920 Br\n0.666667 0.333333 0.624920 Br\n0.333333 0.666667 0.375080 Br\n0.666667 0.333333 0.875080 Br\n",
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{
"id": "mp-559005",
"created_at": "2022-09-04T14:42:09.749025Z",
"structure_string": "Na4 As4 H16 O20\n1.0\n5.310017 0.000000 0.000000\n0.000000 8.592673 0.000000\n0.000000 0.000000 10.530276\nNa As H O\n4 4 16 20\ndirect\n0.423916 0.592531 0.906779 Na\n0.576084 0.092531 0.593221 Na\n0.923916 0.907469 0.093221 Na\n0.076084 0.407469 0.406779 Na\n0.082184 0.194369 0.842244 As\n0.917816 0.694369 0.657756 As\n0.417816 0.805631 0.342244 As\n0.582184 0.305631 0.157756 As\n0.961829 0.489001 0.796940 H\n0.461829 0.010999 0.203060 H\n0.445913 0.945099 0.950727 H\n0.187068 0.232700 0.105311 H\n0.642005 0.881714 0.852511 H\n0.357995 0.381714 0.647489 H\n0.038171 0.989001 0.703060 H\n0.857995 0.118286 0.352511 H\n0.554087 0.445099 0.549273 H\n0.142005 0.618286 0.147489 H\n0.812932 0.732700 0.394689 H\n0.312932 0.767300 0.605311 H\n0.687068 0.267300 0.894689 H\n0.054087 0.054901 0.450727 H\n0.538171 0.510999 0.296940 H\n0.945913 0.554901 0.049273 H\n0.671117 0.424052 0.286997 O\n0.172505 0.110237 0.980513 O\n0.749783 0.195913 0.826502 O\n0.171117 0.075948 0.713003 O\n0.571966 0.862990 0.938071 O\n0.428034 0.362990 0.561929 O\n0.249783 0.304087 0.173498 O\n0.807621 0.875930 0.690516 O\n0.192379 0.375930 0.809484 O\n0.750217 0.804087 0.326502 O\n0.692379 0.124070 0.190516 O\n0.928034 0.137010 0.438071 O\n0.828883 0.575948 0.786997 O\n0.827495 0.610237 0.519487 O\n0.250217 0.695913 0.673498 O\n0.672505 0.389763 0.019487 O\n0.071966 0.637010 0.061929 O\n0.328883 0.924052 0.213003 O\n0.307621 0.624070 0.309484 O\n0.327495 0.889763 0.480513 O\n",
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"H",
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"density": 2.515206445539867,
"density_atomic": 0.09157748789529874,
"volume": 480.46742721645245,
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"formula_full": "Na4 As4 H16 O20",
"formula_reduced": "NaAsH4O5",
"formula_anonymous": "ABC4D5",
"energy": -245.66273037,
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"spacegroup": 19
},
{
"id": "mp-1075385",
"created_at": "2022-09-04T14:42:09.785914Z",
"structure_string": "Mg10 Si12\n1.0\n5.175296 0.000000 0.000000\n-1.011215 5.722229 0.000000\n-0.514639 -2.713328 13.471616\nMg Si\n10 12\ndirect\n0.294854 0.922679 0.165311 Mg\n0.404383 0.578033 0.506510 Mg\n0.758166 0.965200 0.634597 Mg\n0.077454 0.207779 0.354227 Mg\n0.811920 0.014942 0.057354 Mg\n0.872908 0.891749 0.833509 Mg\n0.883490 0.426290 0.579600 Mg\n0.929514 0.726705 0.411814 Mg\n0.466943 0.423774 0.092004 Mg\n0.973124 0.502563 0.970786 Mg\n0.486195 0.621614 0.918090 Si\n0.302625 0.981473 0.969561 Si\n0.539059 0.037693 0.426578 Si\n0.281536 0.127743 0.566683 Si\n0.409973 0.157363 0.824240 Si\n0.988227 0.463882 0.185366 Si\n0.609385 0.293258 0.293054 Si\n0.234126 0.831683 0.682030 Si\n0.477642 0.502649 0.719633 Si\n0.394958 0.637785 0.308552 Si\n0.787379 0.819631 0.222594 Si\n0.019541 0.361782 0.774397 Si\n",
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"elements": [
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"formula_full": "Mg10 Si12",
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{
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"created_at": "2022-09-04T14:42:09.979109Z",
"structure_string": "Ce4 Rh4 C8\n1.0\n3.880689 0.000000 0.000000\n0.000000 3.880689 0.000000\n0.000000 0.000000 15.428700\nCe Rh C\n4 4 8\ndirect\n0.645849 0.356848 0.748212 Ce\n0.354151 0.643152 0.248212 Ce\n0.356848 0.354151 0.998212 Ce\n0.643152 0.645849 0.498212 Ce\n0.145972 0.154015 0.593928 Rh\n0.854028 0.845985 0.093928 Rh\n0.845985 0.145972 0.343928 Rh\n0.154015 0.854028 0.843928 Rh\n0.160534 0.850951 0.710845 C\n0.354333 0.151873 0.388626 C\n0.839466 0.149049 0.210845 C\n0.149049 0.160534 0.460845 C\n0.850951 0.839466 0.960845 C\n0.151873 0.645667 0.638626 C\n0.645667 0.848127 0.888626 C\n0.848127 0.354333 0.138626 C\n",
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"formula_full": "Ce4 Rh4 C8",
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{
"id": "mp-1217372",
"created_at": "2022-09-04T14:42:10.020102Z",
"structure_string": "Th1 U1 Mn4 Si4\n1.0\n3.961122 0.000000 0.000000\n0.000000 3.961122 0.000000\n0.000000 0.000000 10.192601\nTh U Mn Si\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 U\n0.000000 0.500000 0.257255 Mn\n0.500000 0.000000 0.742745 Mn\n0.500000 0.000000 0.257255 Mn\n0.000000 0.500000 0.742745 Mn\n0.500000 0.500000 0.126032 Si\n0.000000 0.000000 0.617399 Si\n0.000000 0.000000 0.382601 Si\n0.500000 0.500000 0.873968 Si\n",
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{
"id": "mp-628680",
"created_at": "2022-09-04T14:42:10.047665Z",
"structure_string": "K20 Th4 P12 S48\n1.0\n11.586559 0.000000 0.000000\n0.000000 9.849234 0.000000\n0.000000 9.805032 20.308337\nK Th P S\n20 4 12 48\ndirect\n0.407890 0.557394 0.083627 K\n0.359375 0.698751 0.420739 K\n0.859375 0.301249 0.079261 K\n0.903825 0.721427 0.097235 K\n0.092110 0.557394 0.583627 K\n0.403825 0.278573 0.402765 K\n0.892144 0.079089 0.750282 K\n0.907890 0.442606 0.416373 K\n0.596175 0.721427 0.597235 K\n0.392144 0.920911 0.749718 K\n0.592110 0.442606 0.916373 K\n0.344139 0.372546 0.741945 K\n0.140625 0.698751 0.920739 K\n0.607856 0.079089 0.250282 K\n0.107856 0.920911 0.249718 K\n0.844139 0.627454 0.758055 K\n0.155861 0.372546 0.241945 K\n0.640625 0.301249 0.579261 K\n0.655861 0.627454 0.258055 K\n0.096175 0.278573 0.902765 K\n0.351699 0.025788 0.081359 Th\n0.148301 0.025788 0.581359 Th\n0.851699 0.974212 0.418641 Th\n0.648301 0.974212 0.918641 Th\n0.328909 0.988763 0.918938 P\n0.668996 0.334677 0.762493 P\n0.831004 0.334677 0.262493 P\n0.189404 0.300044 0.079132 P\n0.671091 0.011237 0.081062 P\n0.331004 0.665323 0.237507 P\n0.689404 0.699956 0.420868 P\n0.810596 0.699956 0.920868 P\n0.171091 0.988763 0.418938 P\n0.168996 0.665323 0.737507 P\n0.310596 0.300044 0.579132 P\n0.828909 0.011237 0.581062 P\n0.568654 0.145191 0.781709 S\n0.935684 0.180504 0.580405 S\n0.229527 0.904117 0.002636 S\n0.063096 0.142952 0.431591 S\n0.297365 0.196678 0.159150 S\n0.102093 0.474943 0.080754 S\n0.068654 0.854809 0.718291 S\n0.397907 0.474943 0.580754 S\n0.228006 0.066264 0.839401 S\n0.223105 0.750179 0.155694 S\n0.564316 0.180504 0.080405 S\n0.762562 0.404160 0.678919 S\n0.076145 0.489341 0.738282 S\n0.431346 0.854809 0.218291 S\n0.423855 0.489341 0.238282 S\n0.270473 0.904117 0.502636 S\n0.897907 0.525057 0.919246 S\n0.770473 0.095883 0.997364 S\n0.931346 0.145191 0.281709 S\n0.064316 0.819496 0.419595 S\n0.563096 0.857048 0.068409 S\n0.271994 0.066264 0.339401 S\n0.702635 0.803322 0.840850 S\n0.262562 0.595840 0.821081 S\n0.728006 0.933736 0.660599 S\n0.797365 0.803322 0.340850 S\n0.595112 0.876100 0.421663 S\n0.095112 0.123900 0.078337 S\n0.776895 0.249821 0.844306 S\n0.702776 0.642149 0.000908 S\n0.237438 0.595840 0.321081 S\n0.737438 0.404160 0.178919 S\n0.404888 0.123900 0.578337 S\n0.904888 0.876100 0.921663 S\n0.936904 0.857048 0.568409 S\n0.202635 0.196678 0.659150 S\n0.723105 0.249821 0.344306 S\n0.729527 0.095883 0.497364 S\n0.202776 0.357851 0.499092 S\n0.436904 0.142952 0.931591 S\n0.576145 0.510659 0.761718 S\n0.297224 0.357851 0.999092 S\n0.771994 0.933736 0.160599 S\n0.797224 0.642149 0.500908 S\n0.276895 0.750179 0.655694 S\n0.602093 0.525057 0.419246 S\n0.923855 0.510659 0.261718 S\n0.435684 0.819496 0.919595 S\n",
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"formula_full": "K20 Th4 P12 S48",
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{
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"structure_string": "Li8 Cr6 Ga2 O16\n1.0\n5.139672 0.000000 0.000000\n2.562643 7.411099 0.000000\n0.852288 0.890537 7.746229\nLi Cr Ga O\n8 6 2 16\ndirect\n0.999534 0.875087 0.875034 Li\n0.999974 0.625054 0.624679 Li\n0.999549 0.750070 0.250054 Li\n0.000451 0.249930 0.749946 Li\n0.000026 0.374946 0.375321 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000466 0.124913 0.124966 Li\n0.500021 0.687268 0.437542 Cr\n0.500289 0.812090 0.062415 Cr\n0.499979 0.312732 0.562458 Cr\n0.500091 0.937294 0.687554 Cr\n0.499909 0.062706 0.312446 Cr\n0.499711 0.187910 0.937585 Cr\n0.499951 0.562449 0.812642 Ga\n0.500049 0.437551 0.187358 Ga\n0.725799 0.723630 0.844721 O\n0.274171 0.776119 0.655188 O\n0.724306 0.849019 0.469821 O\n0.274384 0.401249 0.780126 O\n0.725655 0.473891 0.595034 O\n0.725616 0.598751 0.219874 O\n0.274345 0.526109 0.404966 O\n0.724246 0.099322 0.719990 O\n0.725829 0.223881 0.344812 O\n0.273444 0.650760 0.030055 O\n0.275694 0.150981 0.530179 O\n0.726556 0.349240 0.969945 O\n0.274201 0.276370 0.155279 O\n0.724121 0.974219 0.094738 O\n0.275754 0.900678 0.280010 O\n0.275879 0.025781 0.905262 O\n",
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{
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{
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"structure_string": "Ca1 P4 Br12 O4\n1.0\n6.857361 -0.522613 0.159871\n-0.811300 10.977359 -0.164207\n0.266435 -0.132408 10.984193\nCa P Br O\n1 4 12 4\ndirect\n0.502224 0.993465 0.779124 Ca\n0.376007 0.311264 0.255451 P\n0.624080 0.673425 0.760883 P\n0.942282 0.234244 0.745940 P\n0.090022 0.809795 0.243083 P\n0.782460 0.653936 0.587091 Br\n0.939744 0.962932 0.195778 Br\n0.242254 0.872311 0.409197 Br\n0.692353 0.187421 0.927260 Br\n0.195660 0.347681 0.420063 Br\n0.799825 0.619396 0.903508 Br\n0.358308 0.538429 0.756335 Br\n0.693893 0.146197 0.591691 Br\n0.114341 0.948749 0.745396 Br\n0.189433 0.341160 0.104114 Br\n0.325122 0.803868 0.098934 Br\n0.616046 0.467550 0.249359 Br\n0.578208 0.800890 0.783266 O\n0.975058 0.369594 0.730770 O\n0.440282 0.189350 0.251376 O\n0.959898 0.690842 0.255278 O\n",
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{
"id": "mp-1194593",
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"structure_string": "Na8 Sr4 Mn4 V8 O32\n1.0\n5.648221 0.000000 0.000000\n0.000000 9.791977 0.000000\n0.000000 0.014281 14.002417\nNa Sr Mn V O\n8 4 4 8 32\ndirect\n0.477074 0.818969 0.915512 Na\n0.977074 0.681031 0.084488 Na\n0.522926 0.181031 0.084488 Na\n0.022926 0.318969 0.915512 Na\n0.517498 0.150258 0.585556 Na\n0.017498 0.349742 0.414444 Na\n0.482502 0.849742 0.414444 Na\n0.982502 0.650258 0.585556 Na\n0.561078 0.460955 0.750322 Sr\n0.061078 0.039045 0.249678 Sr\n0.438922 0.539045 0.249678 Sr\n0.938922 0.960955 0.750322 Sr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.467194 0.817164 0.637189 V\n0.967194 0.682836 0.362811 V\n0.532806 0.182836 0.362811 V\n0.032806 0.317164 0.637189 V\n0.480061 0.148811 0.863173 V\n0.980061 0.351189 0.136827 V\n0.519939 0.851189 0.136827 V\n0.019939 0.648811 0.863173 V\n0.497321 0.640225 0.619075 O\n0.997321 0.859775 0.380925 O\n0.502679 0.359775 0.380925 O\n0.002679 0.140225 0.619075 O\n0.687689 0.907557 0.575353 O\n0.187689 0.592443 0.424647 O\n0.312311 0.092443 0.424647 O\n0.812311 0.407557 0.575353 O\n0.192234 0.082127 0.876787 O\n0.692234 0.417873 0.123213 O\n0.807766 0.917873 0.123213 O\n0.307766 0.582127 0.876787 O\n0.691117 0.038884 0.913599 O\n0.191117 0.461116 0.086401 O\n0.308883 0.961116 0.086401 O\n0.808883 0.538884 0.913599 O\n0.487531 0.304182 0.925377 O\n0.987531 0.195818 0.074623 O\n0.512469 0.695818 0.074623 O\n0.012469 0.804182 0.925377 O\n0.192803 0.868339 0.591641 O\n0.692803 0.631661 0.408359 O\n0.807197 0.131661 0.408359 O\n0.307197 0.368339 0.591641 O\n0.485300 0.862433 0.754961 O\n0.985300 0.637567 0.245039 O\n0.514700 0.137567 0.245039 O\n0.014700 0.362433 0.754961 O\n0.555481 0.184552 0.747192 O\n0.055481 0.315448 0.252808 O\n0.444519 0.815448 0.252808 O\n0.944519 0.684552 0.747192 O\n",
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"formula_full": "Na8 Sr4 Mn4 V8 O32",
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]
}