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{
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"results": [
{
"id": "mp-1234974",
"created_at": "2022-09-04T14:44:41.601938Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.214194 0.147337 0.422600\n-2.987202 5.154611 -0.035069\n1.230186 0.579900 15.764902\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.415243 0.705080 0.368507 Ba\n0.170606 0.597952 0.776312 Ba\n0.566843 0.287381 0.635739 Ba\n0.473313 0.259453 0.879436 Ba\n0.463199 0.725316 0.114242 Ba\n0.792542 0.389420 0.234466 Ba\n0.888728 0.437498 0.016604 Ca\n0.821631 0.923553 0.813142 Nb\n0.152161 0.068937 0.191762 Nb\n0.985929 0.980997 0.005212 Ir\n0.621308 0.311932 0.429819 Cl\n0.359688 0.681923 0.575185 Cl\n0.953127 0.198153 0.909508 O\n0.198559 0.092709 0.760031 O\n0.238303 0.373664 0.253777 O\n0.746853 0.627086 0.747358 O\n0.752960 0.141408 0.748126 O\n0.045941 0.779394 0.099606 O\n0.252804 0.879168 0.257212 O\n0.502706 0.247724 0.112727 O\n0.043927 0.242909 0.095058 O\n0.497523 0.756142 0.885795 O\n0.793205 0.893074 0.244579 O\n0.929566 0.732461 0.912761 O\n",
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"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
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"updated_at": "2021-11-28T01:36:44.465000Z",
"spacegroup": 1
},
{
"id": "mp-1199471",
"created_at": "2022-09-04T14:44:26.756550Z",
"structure_string": "Ba2 Na2 Al2 Mo12 H52 O68\n1.0\n5.779407 12.005414 0.000000\n-5.779407 12.005414 0.000000\n0.000000 1.121566 11.266064\nBa Na Al Mo H O\n2 2 2 12 52 68\ndirect\n0.345200 0.654800 0.250000 Ba\n0.654800 0.345200 0.750000 Ba\n0.957518 0.042482 0.250000 Na\n0.042482 0.957518 0.750000 Na\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.966208 0.671607 0.220371 Mo\n0.328393 0.033792 0.279629 Mo\n0.033792 0.328393 0.779629 Mo\n0.671607 0.966208 0.720371 Mo\n0.832035 0.525281 0.248944 Mo\n0.474719 0.167965 0.251056 Mo\n0.167965 0.474719 0.751056 Mo\n0.525281 0.832035 0.748944 Mo\n0.865384 0.351008 0.029672 Mo\n0.648992 0.134616 0.470328 Mo\n0.134616 0.648992 0.970328 Mo\n0.351008 0.865384 0.529672 Mo\n0.809580 0.566857 0.873604 H\n0.433143 0.190420 0.626396 H\n0.190420 0.433143 0.126396 H\n0.566857 0.809580 0.373604 H\n0.221556 0.288815 0.930004 H\n0.711185 0.778444 0.569996 H\n0.778444 0.711185 0.069996 H\n0.288815 0.221556 0.430004 H\n0.928083 0.692569 0.849288 H\n0.307431 0.071917 0.650712 H\n0.071917 0.307431 0.150712 H\n0.692569 0.928083 0.349288 H\n0.214097 0.932254 0.152383 H\n0.067746 0.785903 0.347617 H\n0.785903 0.067746 0.847617 H\n0.932254 0.214097 0.652383 H\n0.148859 0.931725 0.045670 H\n0.068275 0.851141 0.454330 H\n0.851141 0.068275 0.954330 H\n0.931725 0.148859 0.545670 H\n0.566023 0.339691 0.194391 H\n0.660309 0.433977 0.305609 H\n0.433977 0.660309 0.805609 H\n0.339691 0.566023 0.694391 H\n0.509693 0.395920 0.069595 H\n0.604080 0.490307 0.430405 H\n0.490307 0.604080 0.930405 H\n0.395920 0.509693 0.569595 H\n0.253680 0.521020 0.459665 H\n0.478980 0.746320 0.040335 H\n0.746320 0.478980 0.540335 H\n0.521020 0.253680 0.959665 H\n0.391890 0.406973 0.413830 H\n0.593027 0.608110 0.086170 H\n0.608110 0.593027 0.586170 H\n0.406973 0.391890 0.913830 H\n0.775072 0.043511 0.127673 H\n0.956489 0.224928 0.372327 H\n0.224928 0.956489 0.872327 H\n0.043511 0.775072 0.627673 H\n0.907870 0.915634 0.088792 H\n0.084366 0.092130 0.411208 H\n0.092130 0.084366 0.911208 H\n0.915634 0.907870 0.588792 H\n0.581710 0.891556 0.099453 H\n0.108444 0.418290 0.400547 H\n0.418290 0.108444 0.900547 H\n0.891556 0.581710 0.599453 H\n0.607980 0.870537 0.962236 H\n0.129463 0.392020 0.537764 H\n0.392020 0.129463 0.037764 H\n0.870537 0.607980 0.462236 H\n0.890123 0.490458 0.909510 O\n0.509542 0.109877 0.590490 O\n0.109877 0.509542 0.090490 O\n0.490458 0.890123 0.409510 O\n0.135526 0.367511 0.899873 O\n0.632489 0.864474 0.600127 O\n0.864474 0.632489 0.100127 O\n0.367511 0.135526 0.399873 O\n0.005895 0.613277 0.886491 O\n0.386723 0.994105 0.613509 O\n0.994105 0.386723 0.113509 O\n0.613277 0.005895 0.386491 O\n0.980548 0.754337 0.075008 O\n0.245663 0.019452 0.424992 O\n0.019452 0.245663 0.924992 O\n0.754337 0.980548 0.575008 O\n0.822245 0.808694 0.277664 O\n0.191306 0.177755 0.222336 O\n0.177755 0.191306 0.722336 O\n0.808694 0.822245 0.777664 O\n0.087576 0.646662 0.298705 O\n0.353338 0.912424 0.201295 O\n0.912424 0.353338 0.701295 O\n0.646662 0.087576 0.798705 O\n0.961258 0.538463 0.305214 O\n0.461537 0.038742 0.194786 O\n0.038742 0.461537 0.694786 O\n0.538463 0.961258 0.805214 O\n0.693372 0.666717 0.305407 O\n0.333283 0.306628 0.194593 O\n0.306628 0.333283 0.694593 O\n0.666717 0.693372 0.805407 O\n0.866716 0.400573 0.349063 O\n0.599427 0.133284 0.150937 O\n0.133284 0.599427 0.650937 O\n0.400573 0.866716 0.849063 O\n0.752387 0.503809 0.126347 O\n0.496191 0.247613 0.373653 O\n0.247613 0.496191 0.873653 O\n0.503809 0.752387 0.626347 O\n0.895921 0.232056 0.133170 O\n0.767944 0.104079 0.366830 O\n0.104079 0.767944 0.866830 O\n0.232056 0.895921 0.633170 O\n0.751463 0.377095 0.939005 O\n0.622905 0.248537 0.560995 O\n0.248537 0.622905 0.060995 O\n0.377095 0.751463 0.439005 O\n0.160691 0.908776 0.132378 O\n0.091224 0.839309 0.367622 O\n0.839309 0.091224 0.867622 O\n0.908776 0.160691 0.632378 O\n0.522104 0.418578 0.145262 O\n0.581422 0.477896 0.354738 O\n0.477896 0.581422 0.854738 O\n0.418578 0.522104 0.645262 O\n0.337642 0.498354 0.435918 O\n0.501646 0.662358 0.064082 O\n0.662358 0.501646 0.564082 O\n0.498354 0.337642 0.935918 O\n0.863659 0.007684 0.100681 O\n0.992316 0.136341 0.399319 O\n0.136341 0.992316 0.899319 O\n0.007684 0.863659 0.600681 O\n0.631523 0.824792 0.040340 O\n0.175208 0.368477 0.459660 O\n0.368477 0.175208 0.959660 O\n0.824792 0.631523 0.540340 O\n",
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"elements": [
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],
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"density": 2.8319600536603904,
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"volume": 1563.3730831966438,
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"formula_full": "Ba2 Na2 Al2 Mo12 H52 O68",
"formula_reduced": "BaNaAlMo6(H13O17)2",
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"energy": -889.9361129,
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"updated_at": "2021-11-28T01:36:36.509000Z",
"spacegroup": 15
},
{
"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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},
{
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"structure_string": "Cs8 Na4 Mo4 C16 N28 O4\n1.0\n15.926343 0.000000 0.000000\n0.000000 7.983283 0.000000\n0.000000 0.000000 10.618488\nCs Na Mo C N O\n8 4 4 16 28 4\ndirect\n0.862264 0.250000 0.957264 Cs\n0.137736 0.750000 0.042736 Cs\n0.637736 0.750000 0.457264 Cs\n0.362264 0.250000 0.542736 Cs\n0.358161 0.250000 0.076055 Cs\n0.641839 0.750000 0.923945 Cs\n0.141839 0.750000 0.576055 Cs\n0.858161 0.250000 0.423945 Cs\n0.151014 0.250000 0.835710 Na\n0.848986 0.750000 0.164290 Na\n0.348986 0.750000 0.335710 Na\n0.651014 0.250000 0.664290 Na\n0.108520 0.250000 0.217177 Mo\n0.891480 0.750000 0.782823 Mo\n0.391480 0.750000 0.717177 Mo\n0.608520 0.250000 0.282823 Mo\n0.190138 0.434696 0.298649 C\n0.809862 0.934696 0.701351 C\n0.309862 0.565304 0.798649 C\n0.690138 0.065304 0.201351 C\n0.809862 0.565304 0.701351 C\n0.190138 0.065304 0.298649 C\n0.690138 0.434696 0.201351 C\n0.309862 0.934696 0.798649 C\n0.010355 0.432508 0.197066 C\n0.989645 0.932508 0.802934 C\n0.489645 0.567492 0.697066 C\n0.510355 0.067492 0.302934 C\n0.989645 0.567492 0.802934 C\n0.010355 0.067492 0.197066 C\n0.510355 0.432508 0.302934 C\n0.489645 0.932508 0.697066 C\n0.236349 0.531383 0.346132 N\n0.763651 0.031383 0.653868 N\n0.263651 0.468617 0.846132 N\n0.736349 0.968617 0.153868 N\n0.763651 0.468617 0.653868 N\n0.236349 0.968617 0.346132 N\n0.736349 0.531383 0.153868 N\n0.263651 0.031383 0.846132 N\n0.954996 0.527400 0.178771 N\n0.045004 0.027400 0.821229 N\n0.545004 0.472600 0.678771 N\n0.454996 0.972600 0.321229 N\n0.045004 0.472600 0.821229 N\n0.954996 0.972600 0.178771 N\n0.454996 0.527400 0.321229 N\n0.545004 0.027400 0.678771 N\n0.063108 0.250000 0.425028 N\n0.936892 0.750000 0.574972 N\n0.436892 0.750000 0.925028 N\n0.563108 0.250000 0.074972 N\n0.110110 0.250000 0.513026 N\n0.889890 0.750000 0.486974 N\n0.389890 0.750000 0.013026 N\n0.610110 0.250000 0.986974 N\n0.156713 0.250000 0.598356 N\n0.843287 0.750000 0.401644 N\n0.343287 0.750000 0.098356 N\n0.656713 0.250000 0.901644 N\n0.150550 0.250000 0.067963 O\n0.849450 0.750000 0.932037 O\n0.349450 0.750000 0.567963 O\n0.650550 0.250000 0.432037 O\n",
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"elements": [
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],
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"density": 2.690301606892097,
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"volume_molar": 12.703728354521251,
"formula_full": "Cs8 Na4 Mo4 C16 N28 O4",
"formula_reduced": "Cs2NaMoC4N7O",
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"energy": -477.55640668,
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"spacegroup": 62
},
{
"id": "mp-1177933",
"created_at": "2022-09-04T14:45:05.003469Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.418058 0.000000 0.000000\n-1.960781 7.103578 0.000000\n-1.126826 -1.036258 14.219948\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.849189 0.422696 0.249487 Li\n0.815859 0.243357 0.416959 Li\n0.519928 0.093543 0.915216 Li\n0.482110 0.906211 0.084678 Li\n0.183218 0.756680 0.582883 Li\n0.150346 0.577285 0.750694 Li\n0.666412 0.166560 0.666745 Mn\n0.667108 0.666676 0.666347 Mn\n0.332584 0.332886 0.334062 Mn\n0.999988 0.500174 0.000034 V\n0.000972 0.000676 0.999523 V\n0.333648 0.833413 0.333269 V\n0.807324 0.672016 0.440484 P\n0.859662 0.994322 0.225746 P\n0.468566 0.337958 0.107917 P\n0.531199 0.662751 0.892321 P\n0.142428 0.008762 0.772543 P\n0.190667 0.324212 0.561019 P\n0.936697 0.217730 0.878111 H\n0.724925 0.456779 0.786388 H\n0.390681 0.117286 0.452921 H\n0.608306 0.876315 0.546709 H\n0.277025 0.549579 0.214464 H\n0.062509 0.782588 0.121315 H\n0.864687 0.051624 0.123352 O\n0.940117 0.172287 0.295163 O\n0.965650 0.141707 0.758047 O\n0.899628 0.217469 0.566231 O\n0.898589 0.220585 0.944814 O\n0.755846 0.441801 0.100578 O\n0.725931 0.494372 0.370937 O\n0.801345 0.613293 0.543091 O\n0.773422 0.458664 0.720788 O\n0.377527 0.158709 0.037496 O\n0.464179 0.277659 0.210308 O\n0.437023 0.117483 0.386935 O\n0.703682 0.528440 0.908440 O\n0.629151 0.803758 0.423823 O\n0.433379 0.116491 0.767471 O\n0.572556 0.883987 0.231412 O\n0.366875 0.190919 0.575038 O\n0.295634 0.472188 0.092413 O\n0.560108 0.874434 0.612245 O\n0.535070 0.722780 0.789974 O\n0.623044 0.842359 0.962490 O\n0.229485 0.548978 0.280336 O\n0.194338 0.381890 0.457837 O\n0.273395 0.501100 0.630408 O\n0.244125 0.558728 0.899925 O\n0.102180 0.780081 0.054866 O\n0.094118 0.782282 0.434726 O\n0.038126 0.862550 0.242535 O\n0.060603 0.831560 0.703252 O\n0.138833 0.951367 0.875235 O\n",
"nsites": 54,
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"elements": [
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"V",
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
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},
{
"id": "mp-1173223",
"created_at": "2022-09-04T14:45:09.817916Z",
"structure_string": "Sr6 Y4 Fe2 Cu6 Bi2 O24\n1.0\n5.772165 0.000000 0.000000\n0.000000 10.615526 0.000000\n0.000000 5.303266 10.514042\nSr Y Fe Cu Bi O\n6 4 2 6 2 24\ndirect\n0.750000 0.481354 0.414047 Sr\n0.250000 0.518646 0.585953 Sr\n0.250000 0.412222 0.200654 Sr\n0.250000 0.076056 0.753392 Sr\n0.750000 0.923944 0.246608 Sr\n0.750000 0.587778 0.799346 Sr\n0.750000 0.705463 0.025339 Y\n0.250000 0.734064 0.269257 Y\n0.250000 0.294537 0.974661 Y\n0.750000 0.265936 0.730743 Y\n0.750000 0.308430 0.226756 Fe\n0.250000 0.691570 0.773244 Fe\n0.250000 0.003602 0.042152 Cu\n0.250000 0.762726 0.987713 Cu\n0.250000 0.276077 0.477342 Cu\n0.750000 0.723923 0.522658 Cu\n0.750000 0.237274 0.012287 Cu\n0.750000 0.996398 0.957848 Cu\n0.250000 0.905957 0.480001 Bi\n0.750000 0.094043 0.519999 Bi\n0.750000 0.961382 0.425517 O\n0.750000 0.503598 0.187306 O\n0.021209 0.291886 0.594671 O\n0.750000 0.033650 0.783405 O\n0.974188 0.302378 0.100129 O\n0.987190 0.174555 0.922174 O\n0.982701 0.245629 0.368169 O\n0.017299 0.754371 0.631831 O\n0.250000 0.499450 0.354984 O\n0.012810 0.825445 0.077826 O\n0.025812 0.697622 0.899871 O\n0.250000 0.966350 0.216595 O\n0.978791 0.708114 0.405329 O\n0.482701 0.754371 0.631831 O\n0.250000 0.496402 0.812694 O\n0.487190 0.825445 0.077826 O\n0.474188 0.697622 0.899871 O\n0.250000 0.038618 0.574483 O\n0.521209 0.708114 0.405329 O\n0.478791 0.291886 0.594671 O\n0.525812 0.302378 0.100129 O\n0.512810 0.174555 0.922174 O\n0.517299 0.245629 0.368169 O\n0.750000 0.500550 0.645016 O\n",
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"elements": [
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"chemical_system": "Bi-Cu-Fe-O-Sr-Y",
"density": 5.60930527231682,
"density_atomic": 0.068297170801545,
"volume": 644.2433776335087,
"volume_molar": 8.817555235924603,
"formula_full": "Sr6 Y4 Fe2 Cu6 Bi2 O24",
"formula_reduced": "Sr3Y2FeCu3BiO12",
"formula_anonymous": "ABC2D3E3F12",
"energy": -300.18352383,
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"spacegroup": 11
},
{
"id": "mp-1192972",
"created_at": "2022-09-04T14:44:58.779021Z",
"structure_string": "Pb2 C6 S4 N2 O8 F4\n1.0\n7.457516 0.000000 0.000000\n-1.619614 7.596196 0.000000\n-2.717270 -1.617983 9.908697\nPb C S N O F\n2 6 4 2 8 4\ndirect\n0.408448 0.771363 0.701065 Pb\n0.591552 0.228637 0.298935 Pb\n0.335532 0.699000 0.472406 C\n0.664468 0.301000 0.527594 C\n0.334051 0.520304 0.793722 C\n0.665949 0.479696 0.206278 C\n0.477378 0.053036 0.809883 C\n0.522622 0.946964 0.190117 C\n0.872542 0.731677 0.891852 S\n0.127458 0.268323 0.108148 S\n0.888010 0.850325 0.648070 S\n0.111990 0.149675 0.351930 S\n0.766917 0.781807 0.747155 N\n0.233083 0.218193 0.252845 N\n0.744214 0.731247 0.972825 O\n0.255786 0.268753 0.027175 O\n0.071991 0.818284 0.942074 O\n0.928009 0.181716 0.057926 O\n0.034906 0.757236 0.641142 O\n0.965094 0.242764 0.358858 O\n0.758129 0.871172 0.525521 O\n0.241871 0.128828 0.474479 O\n0.863984 0.525529 0.847930 F\n0.136016 0.474471 0.152070 F\n0.003816 0.047231 0.722028 F\n0.996184 0.952769 0.277972 F\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Pb",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-N-O-Pb-S",
"density": 2.5048706307895663,
"density_atomic": 0.046319775294112596,
"volume": 561.3153309771062,
"volume_molar": 13.001230514962009,
"formula_full": "Pb2 C6 S4 N2 O8 F4",
"formula_reduced": "PbC3S2N(O2F)2",
"formula_anonymous": "ABC2D2E3F4",
"energy": -132.07473031,
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"energy_uncorrected": -124.00873031,
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"updated_at": "2021-11-28T01:36:48.409000Z",
"spacegroup": 2
}
]
}