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{
"id": "mp-755898",
"created_at": "2022-09-04T14:39:05.760993Z",
"structure_string": "Er6 Ta2 O14\n1.0\n3.734811 -5.244164 0.000000\n3.734811 5.244164 0.000000\n0.000000 0.000000 7.453378\nEr Ta O\n6 2 14\ndirect\n0.999180 0.465430 0.746806 Er\n0.534570 0.000820 0.753194 Er\n0.525577 0.525577 0.500000 Er\n0.474423 0.474423 0.000000 Er\n0.465430 0.999180 0.253194 Er\n0.000820 0.534570 0.246806 Er\n0.002319 0.002319 0.500000 Ta\n0.997681 0.997681 0.000000 Ta\n0.069922 0.930078 0.250000 O\n0.060002 0.316425 0.461734 O\n0.081289 0.327905 0.029719 O\n0.360994 0.639006 0.250000 O\n0.370893 0.629107 0.750000 O\n0.327905 0.081289 0.970281 O\n0.316425 0.060002 0.538266 O\n0.683575 0.939998 0.038266 O\n0.672095 0.918711 0.470281 O\n0.629107 0.370893 0.250000 O\n0.639006 0.360994 0.750000 O\n0.918711 0.672095 0.529719 O\n0.939998 0.683575 0.961734 O\n0.930078 0.069922 0.750000 O\n",
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{
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"structure_string": "Li5 Cr2 Cu5 O12\n1.0\n4.248379 2.743055 0.000000\n-4.248379 2.743055 0.000000\n0.000000 0.380277 9.652492\nLi Cr Cu O\n5 2 5 12\ndirect\n0.840061 0.673606 0.253695 Li\n0.676453 0.845989 0.743508 Li\n0.326394 0.159939 0.746305 Li\n0.154011 0.323547 0.256492 Li\n0.084404 0.915596 0.500000 Li\n0.752886 0.247114 0.500000 Cr\n0.252549 0.747451 0.000000 Cr\n0.921348 0.078652 0.000000 Cu\n0.000548 0.506752 0.748957 Cu\n0.493248 0.999452 0.251043 Cu\n0.583363 0.416637 0.000000 Cu\n0.415016 0.584984 0.500000 Cu\n0.010942 0.209489 0.634328 O\n0.790511 0.989058 0.365672 O\n0.918431 0.415954 0.096736 O\n0.584046 0.081569 0.903264 O\n0.694983 0.524487 0.623382 O\n0.475513 0.305017 0.376618 O\n0.526928 0.694322 0.128624 O\n0.305678 0.473072 0.871376 O\n0.431045 0.921243 0.596687 O\n0.078757 0.568955 0.403313 O\n0.193749 0.010864 0.133934 O\n0.989136 0.806250 0.866066 O\n",
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"formula_full": "Li5 Cr2 Cu5 O12",
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},
{
"id": "mp-1220763",
"created_at": "2022-09-04T14:39:05.753394Z",
"structure_string": "Nb3 Al1 P6 O24\n1.0\n7.827342 -4.353573 0.000000\n7.827342 4.353573 0.000000\n5.405881 0.000000 7.141242\nNb Al P O\n3 1 6 24\ndirect\n0.358641 0.358641 0.358641 Nb\n0.140802 0.140802 0.140802 Nb\n0.639741 0.639741 0.639741 Nb\n0.857682 0.857682 0.857682 Al\n0.542575 0.966369 0.237327 P\n0.966369 0.237327 0.542575 P\n0.237327 0.542575 0.966369 P\n0.751398 0.477971 0.028453 P\n0.477971 0.028453 0.751398 P\n0.028453 0.751398 0.477971 P\n0.505227 0.136601 0.274111 O\n0.136601 0.274111 0.505227 O\n0.274111 0.505227 0.136601 O\n0.777096 0.644289 0.000995 O\n0.644289 0.000995 0.777096 O\n0.000995 0.777096 0.644289 O\n0.496443 0.861929 0.724262 O\n0.861929 0.724262 0.496443 O\n0.724262 0.496443 0.861929 O\n0.224321 0.362360 0.995762 O\n0.362360 0.995762 0.224321 O\n0.995762 0.224321 0.362360 O\n0.713905 0.936679 0.069381 O\n0.936679 0.069381 0.713905 O\n0.069381 0.713905 0.936679 O\n0.578427 0.440403 0.206789 O\n0.440403 0.206789 0.578427 O\n0.206789 0.578427 0.440403 O\n0.293768 0.060573 0.921092 O\n0.060573 0.921092 0.293768 O\n0.921092 0.293768 0.060573 O\n0.419739 0.561741 0.793080 O\n0.561741 0.793080 0.419739 O\n0.793080 0.419739 0.561741 O\n",
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"formula_full": "Nb3 Al1 P6 O24",
"formula_reduced": "Nb3Al(PO4)6",
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},
{
"id": "mp-1188128",
"created_at": "2022-09-04T14:39:05.751903Z",
"structure_string": "Cs3 Cu8 Se6\n1.0\n-0.000277 -4.036930 -0.000260\n-9.234724 2.017958 2.736290\n0.092337 -0.000635 -10.527122\nCs Cu Se\n3 8 6\ndirect\n0.500039 0.000059 0.999994 Cs\n0.688019 0.376094 0.304392 Cs\n0.311848 0.623633 0.695579 Cs\n0.296124 0.592502 0.071847 Cu\n0.703729 0.407246 0.928068 Cu\n0.889056 0.777952 0.220553 Cu\n0.111041 0.222218 0.779331 Cu\n0.524923 0.050024 0.645471 Cu\n0.475174 0.950134 0.354579 Cu\n0.080271 0.160654 0.533556 Cu\n0.919819 0.839534 0.466675 Cu\n0.838672 0.677573 0.985533 Se\n0.161290 0.322391 0.014528 Se\n0.029975 0.059885 0.299245 Se\n0.969993 0.940007 0.700701 Se\n0.652292 0.304654 0.648937 Se\n0.347737 0.695442 0.351011 Se\n",
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"elements": [
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],
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"density": 5.8577744687685325,
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"volume": 391.43637396063787,
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"formula_full": "Cs3 Cu8 Se6",
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},
{
"id": "mp-1201731",
"created_at": "2022-09-04T14:39:05.750373Z",
"structure_string": "U2 H32 C8 N4 O12\n1.0\n7.144256 0.000000 0.000000\n0.000000 7.836552 0.000000\n0.000000 2.127627 9.674532\nU H C N O\n2 32 8 4 12\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.844367 0.161011 0.244806 H\n0.344367 0.838989 0.255194 H\n0.155633 0.838989 0.755194 H\n0.655633 0.161011 0.744806 H\n0.066354 0.155271 0.252729 H\n0.566354 0.844729 0.247271 H\n0.933646 0.844729 0.747271 H\n0.433646 0.155271 0.752729 H\n0.972566 0.295001 0.461828 H\n0.472566 0.704999 0.038172 H\n0.027434 0.704999 0.538172 H\n0.527434 0.295001 0.961828 H\n0.605847 0.691358 0.886732 H\n0.105847 0.308642 0.613268 H\n0.394153 0.308642 0.113268 H\n0.894153 0.691358 0.386732 H\n0.949013 0.899250 0.421846 H\n0.449013 0.100750 0.078154 H\n0.050987 0.100750 0.578154 H\n0.550987 0.899250 0.921846 H\n0.709507 0.525696 0.193406 H\n0.209507 0.474304 0.306594 H\n0.290493 0.474304 0.806594 H\n0.790493 0.525696 0.693406 H\n0.951837 0.585424 0.163934 H\n0.451837 0.414576 0.336066 H\n0.048163 0.414576 0.836066 H\n0.548163 0.585424 0.663934 H\n0.823260 0.501485 0.037966 H\n0.323260 0.498515 0.462034 H\n0.176740 0.498515 0.962034 H\n0.676740 0.501485 0.537966 H\n0.586697 0.763962 0.968642 C\n0.086697 0.236038 0.531358 C\n0.413303 0.236038 0.031358 C\n0.913303 0.763962 0.468642 C\n0.814957 0.582628 0.115113 C\n0.314957 0.417372 0.384887 C\n0.185043 0.417372 0.884887 C\n0.685043 0.582628 0.615113 C\n0.762718 0.760957 0.045326 N\n0.262718 0.239043 0.454674 N\n0.237282 0.239043 0.954674 N\n0.737282 0.760957 0.545326 N\n0.165330 0.857212 0.116521 O\n0.665330 0.142788 0.383479 O\n0.834670 0.142788 0.883479 O\n0.334670 0.857212 0.616521 O\n0.957496 0.170572 0.186504 O\n0.457496 0.829428 0.313496 O\n0.042504 0.829428 0.813496 O\n0.542504 0.170572 0.686504 O\n0.753233 0.872706 0.139150 O\n0.253233 0.127294 0.360850 O\n0.246767 0.127294 0.860850 O\n0.746767 0.872706 0.639150 O\n",
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"formula_full": "U2 H32 C8 N4 O12",
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"energy": -347.84966894,
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{
"id": "mp-1257987",
"created_at": "2022-09-04T14:39:05.749729Z",
"structure_string": "Ca16 Mg1 Al14 Si9 O56\n1.0\n6.793461 0.028513 -0.072396\n0.025673 7.149068 -0.137868\n0.231994 -0.506266 27.776198\nCa Mg Al Si O\n16 1 14 9 56\ndirect\n0.205476 0.087690 0.164946 Ca\n0.256441 0.315767 0.425373 Ca\n0.323456 0.691826 0.020036 Ca\n0.302580 0.660585 0.778459 Ca\n0.516466 0.058991 0.732123 Ca\n0.209207 0.621942 0.294000 Ca\n0.536187 0.077683 0.972898 Ca\n0.279422 0.581942 0.540605 Ca\n0.759883 0.304657 0.091080 Ca\n0.607565 0.045154 0.341482 Ca\n0.595542 0.795714 0.466739 Ca\n0.705228 0.163178 0.847842 Ca\n0.497144 0.551622 0.657918 Ca\n0.473162 0.623161 0.184152 Ca\n0.497237 0.569716 0.892760 Ca\n0.712978 0.187368 0.603293 Ca\n0.943281 0.943526 0.241466 Mg\n0.016097 0.039719 0.987997 Al\n0.102317 0.636928 0.122214 Al\n0.031872 0.945110 0.505503 Al\n0.002927 0.011389 0.748753 Al\n0.010898 0.531811 0.877273 Al\n0.747240 0.311336 0.478966 Al\n0.809226 0.371626 0.728514 Al\n0.813660 0.396796 0.965774 Al\n0.534719 0.925395 0.110706 Al\n0.214527 0.894783 0.900536 Al\n0.222235 0.804847 0.408108 Al\n0.207731 0.864354 0.659828 Al\n0.911706 0.466078 0.374152 Al\n0.017428 0.494547 0.645849 Al\n0.801643 0.725337 0.040014 Si\n0.928305 0.405456 0.202207 Si\n0.706162 0.636097 0.284208 Si\n0.779791 0.625901 0.561345 Si\n0.759466 0.715882 0.797896 Si\n0.230474 0.235499 0.067188 Si\n0.112020 0.097089 0.342675 Si\n0.251810 0.216663 0.828438 Si\n0.246144 0.183042 0.589155 Si\n0.691610 0.562305 0.006052 O\n0.502977 0.547952 0.263151 O\n0.819012 0.416794 0.536206 O\n0.679140 0.560140 0.757686 O\n0.197229 0.819451 0.209555 O\n0.109650 0.928358 0.302293 O\n0.142952 0.592908 0.376650 O\n0.242346 0.140715 0.010983 O\n0.376116 0.795980 0.705357 O\n0.218746 0.463187 0.067562 O\n0.314023 0.777388 0.109011 O\n0.203307 0.792614 0.472260 O\n0.318803 0.214604 0.345848 O\n0.425800 0.370415 0.822572 O\n0.200702 0.687754 0.862330 O\n0.223449 0.105080 0.775204 O\n0.419055 0.341030 0.586993 O\n0.196826 0.648304 0.625523 O\n0.185038 0.111835 0.534465 O\n0.390036 0.817865 0.943943 O\n0.045341 0.151519 0.095627 O\n0.018584 0.814953 0.173880 O\n0.921244 0.245388 0.339625 O\n0.045119 0.275147 0.614091 O\n0.080897 0.008651 0.396946 O\n0.040809 0.314269 0.844408 O\n0.998383 0.960745 0.687150 O\n0.998658 0.989485 0.925946 O\n0.994027 0.821594 0.016375 O\n0.129473 0.461667 0.169445 O\n0.902369 0.405564 0.434732 O\n0.905697 0.551502 0.252234 O\n0.955839 0.768319 0.545608 O\n0.032259 0.460971 0.707668 O\n0.970988 0.804928 0.782033 O\n0.015371 0.495519 0.938671 O\n0.829773 0.203490 0.004393 O\n0.983537 0.199373 0.220716 O\n0.747221 0.597566 0.340843 O\n0.871450 0.628313 0.089661 O\n0.731756 0.422388 0.169639 O\n0.701638 0.862349 0.275561 O\n0.812804 0.172664 0.765176 O\n0.788263 0.619083 0.851204 O\n0.637277 0.314619 0.922944 O\n0.586981 0.874176 0.803453 O\n0.618653 0.878069 0.047316 O\n0.806671 0.060020 0.486665 O\n0.792935 0.586265 0.620131 O\n0.507279 0.402709 0.468545 O\n0.647167 0.289176 0.681818 O\n0.571046 0.722336 0.547816 O\n0.435968 0.169027 0.095183 O\n0.468640 0.865304 0.397002 O\n0.336826 0.018910 0.622601 O\n0.332584 0.073058 0.868784 O\n",
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{
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"structure_string": "Cr4 P4 O16\n1.0\n9.239789 0.166895 -2.496236\n0.998559 5.492152 -1.005247\n-0.013692 0.108717 6.409798\nCr P O\n4 4 16\ndirect\n0.060414 0.258042 0.331198 Cr\n0.312116 0.874794 0.593596 Cr\n0.687876 0.125173 0.406408 Cr\n0.939602 0.742026 0.668812 Cr\n0.027352 0.179392 0.794759 P\n0.401093 0.301504 0.648165 P\n0.598904 0.698467 0.351835 P\n0.972648 0.820638 0.205229 P\n0.034513 0.373528 0.650569 O\n0.126357 0.931735 0.729583 O\n0.069281 0.269061 0.032654 O\n0.129311 0.885749 0.284472 O\n0.275124 0.211412 0.449436 O\n0.409967 0.112995 0.806067 O\n0.348703 0.567586 0.729358 O\n0.455709 0.734627 0.424840 O\n0.544288 0.265376 0.575172 O\n0.651298 0.432382 0.270652 O\n0.590029 0.886975 0.193925 O\n0.724878 0.788590 0.550556 O\n0.870692 0.114263 0.715534 O\n0.930724 0.730938 0.967335 O\n0.873633 0.068257 0.270427 O\n0.965488 0.626490 0.349419 O\n",
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{
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