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{
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{
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{
"id": "jvasp-54890",
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"structure_string": "Rb2 W6 Cl18\n1.0\n4.653542 -8.060172 0.000000\n4.653544 8.060171 0.000000\n0.000000 0.000000 8.330429\nRb W Cl\n2 6 18\ndirect\n0.333333 0.666667 0.429093 Rb\n0.666667 0.333333 0.570907 Rb\n0.022623 0.827696 0.874102 W\n0.827695 0.805072 0.125898 W\n0.194927 0.022623 0.125898 W\n0.805072 0.977376 0.874102 W\n0.977376 0.172304 0.125898 W\n0.172304 0.194927 0.874102 W\n0.374984 0.421005 0.693633 Cl\n0.625016 0.578995 0.306367 Cl\n0.744458 0.172908 0.001126 Cl\n0.808524 0.783632 0.678518 Cl\n0.172908 0.428450 0.998875 Cl\n0.046021 0.625016 0.693633 Cl\n0.827091 0.571550 0.001126 Cl\n0.024893 0.808524 0.321482 Cl\n0.191475 0.216368 0.321482 Cl\n0.578995 0.953979 0.693633 Cl\n0.783631 0.975106 0.321482 Cl\n0.953979 0.374984 0.306367 Cl\n0.975106 0.191475 0.678518 Cl\n0.255541 0.827092 0.998875 Cl\n0.571550 0.744458 0.998875 Cl\n0.421005 0.046021 0.306367 Cl\n0.216368 0.024894 0.678518 Cl\n0.428450 0.255542 0.001126 Cl\n",
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{
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"structure_string": "H10 C10 S2 N2 O2\n1.0\n5.442117 -0.076457 2.128799\n0.106997 6.253100 2.644387\n0.154999 -0.237552 7.722740\nH C S N O\n10 10 2 2 2\ndirect\n0.880621 0.171396 0.010330 H\n0.880624 0.671396 0.510331 H\n0.707855 0.728881 0.848282 H\n0.707854 0.228881 0.348281 H\n0.420553 0.964787 0.060289 H\n0.420551 0.464788 0.560288 H\n0.013152 0.429325 0.875374 H\n0.013153 0.929326 0.375374 H\n0.724986 0.257489 0.723682 H\n0.724986 0.757485 0.223684 H\n0.949138 0.792868 0.361863 C\n0.949137 0.292868 0.861862 C\n0.422756 0.989903 0.520325 C\n0.422756 0.489904 0.020324 C\n0.156009 0.211618 0.718714 C\n0.530086 0.680441 0.966411 C\n0.530085 0.180441 0.466411 C\n0.374004 0.306518 0.580105 C\n0.374005 0.806518 0.080106 C\n0.156010 0.711618 0.218714 C\n0.135017 0.461253 0.209410 S\n0.135018 0.961252 0.709411 S\n0.740662 0.363886 0.785259 N\n0.740663 0.863884 0.285261 N\n0.502889 0.321177 0.957004 O\n0.502890 0.821176 0.457007 O\n",
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{
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"structure_string": "Bi10 I2 O14\n1.0\n4.219992 -0.000000 0.000000\n-2.109996 8.979039 -2.522424\n0.000000 0.465937 13.120228\nBi I O\n10 2 14\ndirect\n0.206214 0.412428 0.368619 Bi\n0.724372 0.448745 0.870817 Bi\n0.121707 0.243416 0.597406 Bi\n0.878291 0.756585 0.402595 Bi\n0.466928 0.933859 0.633369 Bi\n0.275627 0.551255 0.129183 Bi\n0.386025 0.772051 0.876917 Bi\n0.613974 0.227949 0.123084 Bi\n0.793785 0.587572 0.631382 Bi\n0.533070 0.066141 0.366631 Bi\n0.059257 0.118514 0.869515 I\n0.940742 0.881487 0.130486 I\n0.925548 0.851099 0.584518 O\n0.308060 0.616121 0.296596 O\n0.691939 0.383879 0.703404 O\n0.226905 0.453811 0.559237 O\n0.773094 0.546189 0.440764 O\n0.074450 0.148901 0.415482 O\n0.838702 0.677406 0.838479 O\n0.725505 0.451011 0.094333 O\n0.632789 0.265578 0.295373 O\n0.367210 0.734422 0.704628 O\n0.161297 0.322594 0.161521 O\n0.580167 0.160336 0.533906 O\n0.274494 0.548990 0.905667 O\n0.419831 0.839665 0.466094 O\n",
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{
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"structure_string": "Na2 Be8 Sb2 O14\n1.0\n2.742216 -4.749657 0.000000\n2.742216 4.749657 0.000000\n0.000000 0.000000 8.939261\nNa Be Sb O\n2 8 2 14\ndirect\n0.666668 0.333334 0.874060 Na\n0.333334 0.666668 0.374060 Na\n0.331146 0.165573 0.186652 Be\n0.000000 0.000000 0.439211 Be\n0.000000 0.000000 0.939211 Be\n0.834429 0.668855 0.186652 Be\n0.668855 0.834429 0.686652 Be\n0.165573 0.331146 0.686652 Be\n0.834429 0.165573 0.186652 Be\n0.165573 0.834429 0.686652 Be\n0.666668 0.333334 0.499553 Sb\n0.333334 0.666668 0.999553 Sb\n0.505018 0.010035 0.129130 O\n0.505018 0.494983 0.129130 O\n0.494984 0.989966 0.629130 O\n0.010035 0.505018 0.629130 O\n0.989966 0.494984 0.129130 O\n0.494983 0.505018 0.629130 O\n0.321465 0.160733 0.371080 O\n0.160733 0.321465 0.871080 O\n0.678536 0.839269 0.871080 O\n0.000000 0.000000 0.124586 O\n0.000000 0.000000 0.624586 O\n0.160733 0.839268 0.871080 O\n0.839268 0.160733 0.371080 O\n0.839269 0.678536 0.371080 O\n",
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{
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"structure_string": "Rb4 Sb8 S14\n1.0\n0.000000 7.100730 -0.053892\n12.462921 0.000000 0.000000\n0.000000 -6.655600 -8.391035\nRb Sb S\n4 8 14\ndirect\n0.149867 0.437019 0.852868 Rb\n0.149867 0.062981 0.352868 Rb\n0.850133 0.562981 0.147132 Rb\n0.850132 0.937019 0.647131 Rb\n0.594519 0.363232 0.347982 Sb\n0.405481 0.863232 0.152017 Sb\n0.405481 0.636768 0.652017 Sb\n0.594518 0.136768 0.847982 Sb\n0.672312 0.654904 0.451353 Sb\n0.672311 0.845096 0.951353 Sb\n0.327688 0.345096 0.548646 Sb\n0.327688 0.154904 0.048646 Sb\n0.319763 0.699096 0.830334 S\n0.829653 0.728675 0.850150 S\n0.170346 0.228675 0.649849 S\n0.680237 0.300904 0.169665 S\n0.319763 0.800904 0.330334 S\n0.680236 0.199096 0.669665 S\n0.170346 0.271324 0.149850 S\n0.000000 0.000000 0.000000 S\n0.380102 0.962513 0.718183 S\n0.380103 0.537487 0.218184 S\n0.619897 0.037487 0.281816 S\n0.829654 0.771324 0.350150 S\n-0.000000 0.500000 0.500000 S\n0.619897 0.462513 0.781816 S\n",
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"structure_string": "H6 C12 S4 N2 O2\n1.0\n4.590250 0.043249 0.539146\n1.846374 7.021522 2.394235\n0.139998 0.008705 9.760758\nH C S N O\n6 12 4 2 2\ndirect\n0.527480 0.480654 0.280104 H\n0.527481 0.980653 0.780104 H\n0.855521 0.302881 0.097937 H\n0.855522 0.802880 0.597937 H\n0.857082 0.882492 0.082630 H\n0.857084 0.382492 0.582630 H\n0.618740 0.928122 0.303883 C\n0.618741 0.428122 0.803883 C\n0.900128 0.768469 0.297622 C\n0.900129 0.268468 0.797622 C\n0.221066 0.148296 0.604511 C\n0.221064 0.648296 0.104511 C\n0.526703 0.478446 0.933523 C\n0.646460 0.914153 0.571544 C\n0.646459 0.414153 0.071544 C\n0.474518 0.009254 0.668634 C\n0.474516 0.509255 0.168634 C\n0.526703 0.978446 0.433523 C\n0.413686 0.539753 0.656448 S\n0.413686 0.039754 0.156448 S\n0.195409 0.661995 0.925774 S\n0.195409 0.161996 0.425773 S\n0.994979 0.773016 0.157008 N\n0.994980 0.273016 0.657008 N\n0.024258 0.145411 0.904334 O\n0.024256 0.645411 0.404334 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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],
"chemical_system": "C-H-N-O-S",
"density": 1.7943292711682641,
"density_atomic": 0.0830107107535677,
"volume": 313.21259345900194,
"volume_molar": 7.254655098518326,
"formula_full": "H6 C12 S4 N2 O2",
"formula_reduced": "H3C6S2NO",
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{
"id": "jvasp-57442",
"created_at": "2022-09-04T14:37:31.532243Z",
"updated_at": "2022-09-04T14:37:31.532259Z",
"structure_string": "Nd4 Cu2 Ge4 O16\n1.0\n5.199462 0.013888 -0.000125\n-0.122966 8.442519 -0.000252\n-2.538125 -4.227915 7.746059\nNd Cu Ge O\n4 2 4 16\ndirect\n0.348949 0.638482 0.758468 Nd\n0.580697 0.377074 0.240087 Nd\n0.340626 0.136988 0.759917 Nd\n0.590475 0.880014 0.241532 Nd\n0.771108 0.760866 0.586692 Cu\n0.184400 0.174165 0.413301 Cu\n0.772186 0.305839 0.578872 Ge\n0.922280 0.504000 0.000004 Ge\n0.004793 0.000819 -0.000003 Ge\n0.193315 0.726970 0.421132 Ge\n0.223103 0.838042 -0.000003 O\n0.891375 0.089876 0.187451 O\n0.825086 0.677385 0.343456 O\n0.386038 0.929842 0.466568 O\n0.229163 0.595885 0.184934 O\n0.147530 0.837358 0.651772 O\n0.481631 0.333930 0.656546 O\n0.716149 0.669973 0.000002 O\n0.044229 0.410953 0.815070 O\n0.495751 0.185588 0.348230 O\n0.213793 0.170932 0.000000 O\n0.919473 0.463272 0.533433 O\n0.716639 0.333971 0.000004 O\n0.938673 0.108614 0.517266 O\n0.703926 0.902429 0.812542 O\n0.421413 0.591353 0.482739 O\n",
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"elements": [
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],
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"formula_full": "Nd4 Cu2 Ge4 O16",
"formula_reduced": "Nd2Cu(GeO4)2",
"formula_anonymous": "AB2C2D8",
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]
}