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{
"id": "jvasp-101950",
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"updated_at": "2022-09-04T14:36:45.429787Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.681206 -0.157900 -0.354383\n-0.679706 4.499800 -0.854856\n0.192222 -0.371789 7.350947\nCd H C O\n1 4 4 4\ndirect\n0.197647 0.264877 0.269879 Cd\n0.034572 0.030379 0.824683 H\n0.604614 0.049966 0.720683 H\n0.790784 0.479835 0.819058 H\n0.360830 0.499399 0.715046 H\n0.907966 0.797360 0.535477 C\n0.791040 0.892794 0.730965 C\n0.604338 0.636985 0.808778 C\n0.487372 0.732349 0.004260 C\n0.137380 0.989446 0.484979 O\n0.782983 0.525185 0.432911 O\n0.612316 0.004508 0.106870 O\n0.257989 0.540195 0.054710 O\n",
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"structure_string": "Ca5 P8\n1.0\n6.791612 0.001961 -1.075671\n-3.623209 5.744421 -1.075671\n0.005882 0.010668 7.489306\nCa P\n5 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.824453 0.175546 0.500000 Ca\n0.175546 0.824454 0.500000 Ca\n0.334671 0.665329 0.000000 Ca\n0.665329 0.334671 0.000000 Ca\n0.224863 0.224864 0.755808 P\n0.775136 0.775136 0.244192 P\n0.612189 0.920740 0.759224 P\n0.079259 0.387810 0.240777 P\n0.387810 0.079260 0.240777 P\n0.920740 0.612190 0.759224 P\n0.947122 0.947122 0.835272 P\n0.052877 0.052878 0.164729 P\n",
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{
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"created_at": "2022-09-04T14:36:46.250064Z",
"updated_at": "2022-09-04T14:36:46.250083Z",
"structure_string": "Ba1 Cr4 O8\n1.0\n2.733397 -4.734382 0.000000\n2.733397 4.734382 0.000000\n-0.000000 0.000000 7.335197\nBa Cr O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333334 0.666667 0.250558 Cr\n0.666667 0.333334 0.250558 Cr\n0.333334 0.666667 0.749442 Cr\n0.666667 0.333334 0.749442 Cr\n0.644088 0.644088 0.305607 O\n0.000000 0.355913 0.305607 O\n0.355913 0.000000 0.305607 O\n0.355913 0.355913 0.694393 O\n0.644088 0.000000 0.694393 O\n0.000000 0.644088 0.694393 O\n0.333334 0.666667 0.000000 O\n0.666667 0.333334 0.000000 O\n",
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"volume": 189.8487700339931,
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"formula_full": "Ba1 Cr4 O8",
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{
"id": "jvasp-104158",
"created_at": "2022-09-04T14:36:55.088120Z",
"updated_at": "2022-09-04T14:36:55.088147Z",
"structure_string": "H4 C6 S1 O2\n1.0\n4.008405 -0.029810 -0.243132\n-1.550602 5.136508 -1.525531\n-0.111996 0.058632 6.566908\nH C S O\n4 6 1 2\ndirect\n0.927528 0.229085 0.774809 H\n0.728287 0.899229 0.483095 H\n0.389319 0.864930 0.109430 H\n0.573207 0.253490 0.907506 H\n0.333340 0.711391 0.186098 C\n0.514812 0.732656 0.389296 C\n0.075775 0.479383 0.096359 C\n0.389939 0.510699 0.447487 C\n0.831060 0.369513 0.888284 C\n0.774010 0.558664 0.771429 C\n0.056220 0.277199 0.258776 S\n0.480418 0.426438 0.617777 O\n0.950583 0.780276 0.793115 O\n",
"nsites": 13,
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"volume": 135.13954219933433,
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"formula_full": "H4 C6 S1 O2",
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"formula_anonymous": "AB2C4D6",
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{
"id": "jvasp-11596",
"created_at": "2022-09-04T14:37:04.869239Z",
"updated_at": "2022-09-04T14:37:04.869269Z",
"structure_string": "Al1 Mo4 S8\n1.0\n6.010288 0.015978 3.443849\n2.003321 5.666615 3.443849\n0.022533 0.015978 6.926988\nAl Mo S\n1 4 8\ndirect\n0.004152 0.004152 0.004152 Al\n0.401791 0.401792 0.811237 Mo\n0.811237 0.401792 0.401792 Mo\n0.401792 0.811236 0.401792 Mo\n0.401796 0.401796 0.401797 Mo\n0.638127 0.638127 0.638127 S\n0.102225 0.638131 0.638132 S\n0.638131 0.102225 0.638132 S\n0.138448 0.601279 0.138448 S\n0.138443 0.138443 0.138443 S\n0.138448 0.138448 0.601280 S\n0.601280 0.138448 0.138448 S\n0.638132 0.638131 0.102225 S\n",
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"density_atomic": 0.05531007073234254,
"volume": 235.0385712379546,
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"formula_full": "Al1 Mo4 S8",
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{
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"created_at": "2022-09-04T14:36:46.519334Z",
"updated_at": "2022-09-04T14:36:46.519359Z",
"structure_string": "Nb6 Co7\n1.0\n4.703890 0.001824 7.838454\n2.172836 4.171974 7.838454\n0.003004 0.001824 9.141549\nNb Co\n6 7\ndirect\n0.165525 0.165524 0.165524 Nb\n0.834477 0.834473 0.834476 Nb\n0.343244 0.343243 0.343244 Nb\n0.656757 0.656754 0.656756 Nb\n0.448945 0.448943 0.448945 Nb\n0.551056 0.551054 0.551056 Nb\n0.089267 0.593686 0.089266 Co\n0.089266 0.089265 0.593687 Co\n0.593687 0.089265 0.089266 Co\n0.406314 0.910732 0.910734 Co\n0.910734 0.406311 0.910735 Co\n0.910735 0.910732 0.406313 Co\n0.000000 0.000000 0.000000 Co\n",
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{
"id": "jvasp-101825",
"created_at": "2022-09-04T14:36:53.533514Z",
"updated_at": "2022-09-04T14:36:53.533525Z",
"structure_string": "H4 C6 S2 O1\n1.0\n4.521639 0.026144 -0.953430\n-1.544618 4.798238 -1.383614\n0.056134 -0.008288 6.794891\nH C S O\n4 6 2 1\ndirect\n0.985860 0.608107 0.852786 H\n0.332393 0.061570 0.216026 H\n0.293457 0.404020 0.566582 H\n0.295034 0.493063 0.971198 H\n0.182431 0.003339 0.311949 C\n0.159771 0.184668 0.499095 C\n0.952472 0.058759 0.595022 C\n0.991767 0.734611 0.267612 C\n0.042639 0.457556 0.929240 C\n0.873885 0.159668 0.785615 C\n0.779530 0.705612 0.448776 S\n0.605903 0.953607 0.854104 S\n0.939475 0.491420 0.118448 O\n",
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{
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"created_at": "2022-09-04T14:36:46.702551Z",
"updated_at": "2022-09-04T14:36:46.702562Z",
"structure_string": "V4 Ge1 S8\n1.0\n5.939037 0.000000 3.428904\n1.979679 5.599378 3.428904\n0.000000 -0.000000 6.857809\nV Ge S\n4 1 8\ndirect\n0.603668 0.188999 0.603667 V\n0.188999 0.603667 0.603667 V\n0.603668 0.603667 0.188998 V\n0.603668 0.603667 0.603666 V\n0.000000 0.000000 0.000000 Ge\n0.863469 0.409595 0.863468 S\n0.409595 0.863469 0.863468 S\n0.863469 0.863469 0.409593 S\n0.863469 0.863469 0.863467 S\n0.370366 0.888903 0.370365 S\n0.370366 0.370366 0.370365 S\n0.370366 0.370366 0.888902 S\n0.888904 0.370366 0.370365 S\n",
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{
"id": "jvasp-103904",
"created_at": "2022-09-04T14:37:01.274159Z",
"updated_at": "2022-09-04T14:37:01.274185Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.430100 0.152223 0.614198\n1.437694 4.288580 1.272827\n0.276481 0.179445 6.525107\nZn H C O\n1 4 4 4\ndirect\n0.433193 0.790289 0.262409 Zn\n0.162346 0.050322 0.844826 H\n0.255712 0.375467 0.663625 H\n0.623790 0.694044 0.710133 H\n0.884045 0.633807 0.901910 H\n0.991962 0.200216 0.533577 C\n0.059601 0.275999 0.726019 C\n0.785420 0.508234 0.829774 C\n0.578021 0.357753 0.006137 C\n0.183605 0.929312 0.505143 O\n0.776325 0.386618 0.408300 O\n0.345036 0.529327 0.108213 O\n0.641840 0.058666 0.043828 O\n",
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{
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"created_at": "2022-09-04T14:36:45.717848Z",
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"structure_string": "Li2 Cu3 F8\n1.0\n5.066849 -0.131146 -0.089370\n2.388252 5.598382 0.187905\n2.170287 2.089211 5.458207\nLi Cu F\n2 3 8\ndirect\n0.655885 0.105635 0.052839 Li\n0.344116 0.894364 0.947160 Li\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.261557 0.162426 0.070019 F\n0.787425 0.414418 0.846249 F\n0.779902 0.357232 0.417873 F\n0.784354 0.933951 0.347850 F\n0.215647 0.066048 0.652150 F\n0.220099 0.642767 0.582127 F\n0.212576 0.585581 0.153751 F\n0.738444 0.837573 0.929981 F\n",
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{
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"created_at": "2022-09-04T14:37:05.243133Z",
"updated_at": "2022-09-04T14:37:05.243156Z",
"structure_string": "Zn1 Cr4 S8\n1.0\n5.811192 -0.126680 4.222568\n2.081971 5.426914 4.222568\n-0.188651 -0.126680 7.180840\nZn Cr S\n1 4 8\ndirect\n0.500000 0.500001 0.500000 Zn\n0.500001 0.999998 0.500002 Cr\n0.999999 0.500000 0.500002 Cr\n0.500000 0.500000 0.000001 Cr\n0.000000 0.000000 0.000000 Cr\n0.755312 0.260059 0.755312 S\n0.244687 0.244688 0.739941 S\n0.244687 0.739941 0.244688 S\n0.739940 0.244688 0.244689 S\n0.258537 0.258537 0.258537 S\n0.741463 0.741463 0.741464 S\n0.260060 0.755312 0.755312 S\n0.755313 0.755312 0.260060 S\n",
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]
}