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{
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{
"id": "jvasp-97436",
"created_at": "2022-09-04T14:38:17.716312Z",
"updated_at": "2022-09-04T14:38:17.716338Z",
"structure_string": "Al6 Pb10 F38\n1.0\n6.851581 0.000671 2.403264\n3.342883 10.074375 1.141066\n-0.019958 -0.000714 10.709258\nAl Pb F\n6 10 38\ndirect\n0.246454 0.997958 0.003637 Al\n0.672967 0.483588 0.168223 Al\n0.837981 0.833513 0.481716 Al\n0.327032 0.516412 0.831778 Al\n0.753545 0.002042 0.996364 Al\n0.162018 0.166487 0.518285 Al\n0.240723 0.536646 0.476414 Pb\n0.558716 0.153356 0.726088 Pb\n0.922402 0.327012 0.844068 Pb\n0.283398 0.275635 0.157121 Pb\n0.441283 0.846644 0.273913 Pb\n0.253025 0.843775 0.672528 Pb\n0.077597 0.672988 0.155932 Pb\n0.716601 0.724365 0.842879 Pb\n0.759277 0.463354 0.523587 Pb\n0.746974 0.156225 0.327472 Pb\n0.858066 0.938747 0.827738 F\n0.217754 0.995161 0.474149 F\n0.621464 0.811727 0.617399 F\n0.876034 0.540160 0.705114 F\n0.000000 0.000000 0.000000 F\n0.418508 0.653403 0.843269 F\n0.930888 0.367616 0.125209 F\n0.928928 0.167846 0.654548 F\n0.141933 0.061253 0.172263 F\n0.309065 0.106750 0.632511 F\n0.690934 0.893250 0.367489 F\n0.591986 0.399165 0.778348 F\n0.378535 0.188272 0.382601 F\n0.500000 -0.000000 -0.000000 F\n0.581491 0.346597 0.156732 F\n0.994876 0.768773 0.594168 F\n0.408013 0.600835 0.221653 F\n0.368210 0.562917 0.656787 F\n0.203997 0.164946 0.939392 F\n0.631789 0.437083 0.343213 F\n0.426178 0.709962 0.458223 F\n0.071072 0.832154 0.345453 F\n0.754896 0.618489 0.196862 F\n0.894899 0.662060 0.431790 F\n0.294213 0.474692 0.005359 F\n0.691573 0.170467 0.933825 F\n0.796002 0.835054 0.060608 F\n0.069111 0.632384 0.874792 F\n0.632188 0.066565 0.162549 F\n0.705787 0.525307 0.994641 F\n0.308426 0.829533 0.066175 F\n0.782245 0.004839 0.525852 F\n0.105100 0.337940 0.568210 F\n0.573821 0.290037 0.541777 F\n0.367811 0.933435 0.837452 F\n0.123965 0.459840 0.294886 F\n0.245104 0.381511 0.803139 F\n0.005123 0.231227 0.405833 F\n",
"nsites": 54,
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"elements": [
"Al",
"Pb",
"F"
],
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"volume": 739.6697977294558,
"volume_molar": 8.248880810828725,
"formula_full": "Al6 Pb10 F38",
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"formula_anonymous": "A3B5C19",
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},
{
"id": "jvasp-88723",
"created_at": "2022-09-04T14:35:41.765045Z",
"updated_at": "2022-09-04T14:35:41.765070Z",
"structure_string": "Al1 Cu1 H28 S2 Cl1 O22\n1.0\n6.275238 -0.004171 -0.513361\n1.696435 13.101463 -0.429325\n-0.003194 -0.002692 6.206551\nAl Cu H S Cl O\n1 1 28 2 1 22\ndirect\n0.500001 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Cu\n0.221342 0.318048 0.371666 H\n0.778658 0.681952 0.628335 H\n0.642192 0.680442 0.391666 H\n0.533704 0.279948 0.910608 H\n0.466296 0.720052 0.089393 H\n0.283755 0.311555 0.951654 H\n0.716246 0.688445 0.048347 H\n0.885827 0.400480 0.991798 H\n0.114173 0.599520 0.008203 H\n0.151624 0.526633 0.216002 H\n0.848376 0.473367 0.783999 H\n0.718503 0.453669 0.362718 H\n0.281497 0.546331 0.637283 H\n0.357808 0.319558 0.608335 H\n0.493361 0.610720 0.647101 H\n0.506639 0.389280 0.352900 H\n0.713103 0.133002 0.349238 H\n0.517860 0.806555 0.582533 H\n0.482140 0.193445 0.417468 H\n0.879855 0.898267 0.534058 H\n0.120145 0.101733 0.465943 H\n0.286897 0.866998 0.650763 H\n0.199336 0.092888 0.726466 H\n0.311091 0.909148 0.171486 H\n0.688910 0.090852 0.828515 H\n0.694944 0.969802 0.877092 H\n0.800665 0.907112 0.273535 H\n0.305057 0.030198 0.122909 H\n0.016256 0.806570 0.933095 S\n0.983744 0.193430 0.066906 S\n-0.000000 0.500000 0.500000 Cl\n0.376408 0.972776 0.215665 O\n0.623592 0.027224 0.784336 O\n0.421522 0.557339 0.714343 O\n0.578478 0.442661 0.285658 O\n0.596447 0.671718 0.129620 O\n0.797875 0.462178 0.927676 O\n0.230356 0.068095 0.575989 O\n0.403553 0.328282 0.870381 O\n0.202126 0.537822 0.072325 O\n0.769645 0.931905 0.424012 O\n0.054924 0.842045 0.716131 O\n0.430896 0.876276 0.601444 O\n0.785376 0.196609 0.920400 O\n0.214624 0.803391 0.079601 O\n0.159628 0.121900 0.977968 O\n0.840373 0.878100 0.022032 O\n0.945076 0.157954 0.283870 O\n0.052058 0.297337 0.090366 O\n0.947942 0.702663 0.909635 O\n0.633980 0.694983 0.552684 O\n0.569105 0.123724 0.398557 O\n0.366020 0.305017 0.447317 O\n",
"nsites": 55,
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"elements": [
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"Cu",
"H",
"S",
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"O"
],
"chemical_system": "Al-Cl-Cu-H-O-S",
"density": 1.8558898760167009,
"density_atomic": 0.10778230150528464,
"volume": 510.28786017622116,
"volume_molar": 5.587318767455276,
"formula_full": "Al1 Cu1 H28 S2 Cl1 O22",
"formula_reduced": "AlCuH28S2ClO22",
"formula_anonymous": "ABCD2E22F28",
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"spacegroup": 2
},
{
"id": "jvasp-88347",
"created_at": "2022-09-04T14:35:45.797727Z",
"updated_at": "2022-09-04T14:35:45.797752Z",
"structure_string": "P6 H24 N6 O19\n1.0\n7.642362 4.412319 2.526053\n-7.642362 4.412319 2.526053\n-0.000000 -8.824641 2.526053\nP H N O\n6 24 6 19\ndirect\n0.220224 0.122643 0.866063 P\n0.122643 0.866063 0.220224 P\n0.866063 0.220225 0.122643 P\n0.779774 0.877356 0.133935 P\n0.877355 0.133936 0.779774 P\n0.133936 0.779774 0.877355 P\n0.634719 0.518132 0.217830 H\n0.481867 0.782169 0.365280 H\n0.782169 0.365280 0.481867 H\n0.365280 0.481867 0.782169 H\n0.352507 0.538699 0.153872 H\n0.153872 0.352506 0.538699 H\n0.217830 0.634719 0.518132 H\n0.846127 0.647492 0.461299 H\n0.647492 0.461299 0.846127 H\n0.538699 0.153872 0.352506 H\n0.518132 0.217830 0.634718 H\n0.461299 0.846127 0.647492 H\n0.774870 0.380080 0.801876 H\n0.801876 0.774870 0.380080 H\n0.619919 0.198123 0.225129 H\n0.225129 0.619919 0.198123 H\n0.198123 0.225129 0.619919 H\n0.354224 0.711525 0.125003 H\n0.125003 0.354224 0.711525 H\n0.711525 0.125003 0.354224 H\n0.645775 0.288473 0.874995 H\n0.380080 0.801876 0.774869 H\n0.874996 0.645775 0.288473 H\n0.288473 0.874995 0.645775 H\n0.211782 0.354890 0.663433 N\n0.663433 0.211782 0.354890 N\n0.354890 0.663433 0.211782 N\n0.645108 0.336566 0.788216 N\n0.336566 0.788216 0.645108 N\n0.788217 0.645108 0.336565 N\n0.953914 0.303117 0.768848 O\n0.966326 0.240719 0.014204 O\n0.014204 0.966326 0.240719 O\n0.759279 0.985794 0.033672 O\n0.033673 0.759279 0.985794 O\n0.985794 0.033673 0.759279 O\n0.303117 0.768848 0.953914 O\n0.768848 0.953914 0.303117 O\n0.363727 0.346288 0.038599 O\n0.046085 0.696881 0.231151 O\n0.231151 0.046085 0.696881 O\n0.961400 0.636272 0.653711 O\n0.653711 0.961400 0.636272 O\n0.636272 0.653711 0.961399 O\n0.038599 0.363727 0.346287 O\n0.346288 0.038599 0.363727 O\n0.240719 0.014204 0.966326 O\n0.696881 0.231151 0.046085 O\n0.499999 0.499999 0.499999 O\n",
"nsites": 55,
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"elements": [
"P",
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"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.9431527478081232,
"density_atomic": 0.10761538745186144,
"volume": 511.0793289166256,
"volume_molar": 5.5959848332041044,
"formula_full": "P6 H24 N6 O19",
"formula_reduced": "P6H24N6O19",
"formula_anonymous": "A6B6C19D24",
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"spacegroup": 148
},
{
"id": "jvasp-97777",
"created_at": "2022-09-04T14:35:41.721512Z",
"updated_at": "2022-09-04T14:35:41.721539Z",
"structure_string": "Na4 Nd4 Ga16 S32\n1.0\n11.373009 0.022414 -3.159427\n-6.560341 9.290198 -3.159427\n-0.002250 -0.004354 11.846427\nNa Nd Ga S\n4 4 16 32\ndirect\n0.378501 0.621500 0.750000 Na\n0.128501 0.871499 0.250000 Na\n0.621499 0.378501 0.250000 Na\n0.871499 0.128501 0.750000 Na\n0.625000 0.375000 0.750000 Nd\n0.375000 0.625000 0.250000 Nd\n0.875000 0.125000 0.250000 Nd\n0.125000 0.875001 0.750000 Nd\n0.468652 0.968879 0.609908 Ga\n0.531348 0.031121 0.390092 Ga\n0.641257 0.641029 0.609908 Ga\n0.031121 0.531349 0.890092 Ga\n0.358971 0.358744 0.890092 Ga\n0.358744 0.358971 0.390092 Ga\n0.866797 0.861452 0.978139 Ga\n0.883312 0.388658 0.521860 Ga\n0.138549 0.133203 0.521861 Ga\n0.611343 0.116688 0.978140 Ga\n0.133203 0.138549 0.021860 Ga\n0.116688 0.611343 0.478140 Ga\n0.861452 0.866797 0.478139 Ga\n0.388658 0.883312 0.021860 Ga\n0.641029 0.641256 0.109908 Ga\n0.968879 0.468652 0.109908 Ga\n0.149893 0.152295 0.834107 S\n0.318188 0.815786 0.665893 S\n0.091701 0.419225 0.004844 S\n0.586857 0.414381 0.995156 S\n0.908299 0.580776 0.995156 S\n0.847706 0.850108 0.665893 S\n0.184214 0.681813 0.834107 S\n0.345451 0.840303 0.186505 S\n0.653798 0.658945 0.313494 S\n0.414380 0.586857 0.495156 S\n0.580776 0.908299 0.495156 S\n0.413143 0.585620 0.004844 S\n0.078008 0.406370 0.494720 S\n0.911649 0.083287 0.005279 S\n0.593631 0.921992 0.005279 S\n0.916713 0.088351 0.494720 S\n0.921993 0.593631 0.505279 S\n0.088351 0.916713 0.994721 S\n0.406370 0.078008 0.994721 S\n0.083288 0.911649 0.505280 S\n0.850107 0.847706 0.165893 S\n0.681813 0.184214 0.334107 S\n0.152294 0.149893 0.334107 S\n0.815786 0.318187 0.165893 S\n0.658945 0.653798 0.813494 S\n0.840303 0.345451 0.686505 S\n0.346203 0.341055 0.686506 S\n0.419225 0.091701 0.504844 S\n0.341055 0.346202 0.186505 S\n0.159697 0.654550 0.313494 S\n0.585620 0.413143 0.504844 S\n0.654549 0.159697 0.813494 S\n",
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"elements": [
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],
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"density": 3.7244391569180846,
"density_atomic": 0.04468941016875565,
"volume": 1253.0932896302152,
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"formula_full": "Na4 Nd4 Ga16 S32",
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{
"id": "jvasp-91466",
"created_at": "2022-09-04T14:35:40.864678Z",
"updated_at": "2022-09-04T14:35:40.864696Z",
"structure_string": "Ca12 Mg4 Si8 O32\n1.0\n5.251207 0.000000 0.000000\n0.000000 9.809759 -0.851918\n0.000000 -0.718858 13.625787\nCa Mg Si O\n12 4 8 32\ndirect\n0.258416 0.068840 0.407284 Ca\n0.748156 0.263258 0.022330 Ca\n0.248156 0.736742 0.477670 Ca\n0.729331 0.521370 0.376459 Ca\n0.241585 0.068840 0.907284 Ca\n0.758416 0.931160 0.092716 Ca\n0.741585 0.931160 0.592716 Ca\n0.770670 0.521370 0.876459 Ca\n0.229330 0.478630 0.123541 Ca\n0.270670 0.478630 0.623541 Ca\n0.251845 0.736742 0.977670 Ca\n0.751845 0.263258 0.522331 Ca\n0.739500 0.162019 0.788009 Mg\n0.760501 0.162019 0.288009 Mg\n0.260501 0.837981 0.211991 Mg\n0.239499 0.837981 0.711991 Mg\n0.232325 0.371967 0.861012 Si\n0.283880 0.112384 0.136873 Si\n0.267675 0.371967 0.361012 Si\n0.767676 0.628033 0.138988 Si\n0.216120 0.112384 0.636873 Si\n0.716120 0.887615 0.863127 Si\n0.732325 0.628033 0.638988 Si\n0.783881 0.887615 0.363127 Si\n0.515548 0.744525 0.618455 O\n0.264797 0.506424 0.448613 O\n0.605931 0.929412 0.271734 O\n0.394069 0.070588 0.728266 O\n0.088945 0.850538 0.342758 O\n0.411055 0.850538 0.842758 O\n0.764797 0.493576 0.051387 O\n0.786738 0.038563 0.438243 O\n0.015910 0.698368 0.633025 O\n0.668109 0.771448 0.426101 O\n0.121543 0.429306 0.763833 O\n0.984453 0.744525 0.118455 O\n0.894069 0.929411 0.771734 O\n0.878457 0.570694 0.236168 O\n0.286737 0.961437 0.061757 O\n0.621544 0.570694 0.736168 O\n0.911056 0.149462 0.657242 O\n0.713263 0.038563 0.938243 O\n0.105931 0.070588 0.228266 O\n0.168110 0.228552 0.073899 O\n0.235203 0.506424 0.948613 O\n0.015548 0.255475 0.881545 O\n0.515911 0.301632 0.866976 O\n0.213263 0.961437 0.561757 O\n0.484453 0.255475 0.381545 O\n0.378457 0.429306 0.263833 O\n0.735204 0.493576 0.551387 O\n0.831892 0.771448 0.926101 O\n0.588945 0.149462 0.157242 O\n0.984090 0.301632 0.366975 O\n0.484090 0.698368 0.133025 O\n0.331891 0.228552 0.573899 O\n",
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"volume": 698.6903078821202,
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"formula_full": "Ca12 Mg4 Si8 O32",
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},
{
"id": "jvasp-87334",
"created_at": "2022-09-04T14:35:56.575721Z",
"updated_at": "2022-09-04T14:35:56.575738Z",
"structure_string": "Fe24 O32\n1.0\n8.144257 -0.000000 0.000000\n0.000000 8.144257 0.000000\n0.000000 0.000000 8.144257\nFe O\n24 32\ndirect\n0.500000 0.500000 0.500000 Fe\n0.375000 0.375000 0.875000 Fe\n0.625000 0.625000 0.125000 Fe\n0.875000 0.375000 0.375000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.875000 0.875000 0.875000 Fe\n0.125000 0.125000 0.125000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.750000 0.750000 Fe\n0.500000 0.250000 0.250000 Fe\n0.000000 0.500000 0.000000 Fe\n0.375000 0.875000 0.375000 Fe\n0.750000 0.500000 0.750000 Fe\n0.250000 0.500000 0.250000 Fe\n0.250000 0.750000 0.000000 Fe\n0.750000 0.250000 0.000000 Fe\n0.250000 0.000000 0.750000 Fe\n0.750000 0.000000 0.250000 Fe\n0.000000 0.750000 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.250000 0.500000 Fe\n0.750000 0.750000 0.500000 Fe\n0.000000 0.250000 0.750000 Fe\n0.511545 0.511545 0.738455 O\n0.988455 0.988455 0.261545 O\n0.988455 0.261545 0.988455 O\n0.011545 0.738455 0.011545 O\n0.011545 0.011545 0.738455 O\n0.511545 0.738455 0.511545 O\n0.738455 0.011545 0.011545 O\n0.761545 0.261545 0.761545 O\n0.238455 0.738455 0.238455 O\n0.261545 0.488455 0.488455 O\n0.738455 0.511545 0.511545 O\n0.261545 0.988455 0.988455 O\n0.488455 0.488455 0.261545 O\n0.488455 0.261545 0.488455 O\n0.738455 0.238455 0.238455 O\n0.511545 0.011545 0.238455 O\n0.761545 0.988455 0.488455 O\n0.238455 0.011545 0.511545 O\n0.488455 0.761545 0.988455 O\n0.511545 0.238455 0.011545 O\n0.988455 0.488455 0.761545 O\n0.011545 0.511545 0.238455 O\n0.238455 0.511545 0.011545 O\n0.761545 0.488455 0.988455 O\n0.011545 0.238455 0.511545 O\n0.988455 0.761545 0.488455 O\n0.761545 0.761545 0.261545 O\n0.488455 0.988455 0.761545 O\n0.738455 0.738455 0.738455 O\n0.261545 0.261545 0.261545 O\n0.261545 0.761545 0.761545 O\n0.238455 0.238455 0.738455 O\n",
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"volume": 540.199787969182,
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"formula_full": "Fe24 O32",
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{
"id": "jvasp-96563",
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