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{
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{
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{
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"updated_at": "2022-09-04T14:38:33.607654Z",
"structure_string": "Sm6 B2 W2 O18\n1.0\n4.322275 -7.486400 0.000000\n4.322275 7.486400 0.000000\n0.000000 0.000000 5.478076\nSm B W O\n6 2 2 18\ndirect\n0.641508 0.725785 0.293716 Sm\n0.915725 0.641508 0.793716 Sm\n0.084276 0.358493 0.293716 Sm\n0.725785 0.084276 0.793716 Sm\n0.358493 0.274216 0.793716 Sm\n0.274217 0.915725 0.293716 Sm\n0.000000 0.000000 0.634308 B\n0.000000 0.000000 0.134307 B\n0.333334 0.666668 0.750618 W\n0.666668 0.333334 0.250617 W\n0.484750 0.864626 0.519980 O\n0.135375 0.620125 0.519980 O\n0.801385 0.269453 0.456764 O\n0.269453 0.468068 0.956765 O\n0.870655 0.048794 0.143100 O\n0.048794 0.178140 0.643100 O\n0.198616 0.730548 0.956765 O\n0.468068 0.198616 0.456764 O\n0.379876 0.515251 0.519980 O\n0.129346 0.951207 0.643100 O\n0.951207 0.821861 0.143100 O\n0.178140 0.129345 0.143100 O\n0.620125 0.484750 0.019979 O\n0.531933 0.801385 0.956765 O\n0.864626 0.379876 0.019979 O\n0.515251 0.135375 0.019979 O\n0.821861 0.870656 0.643100 O\n0.730548 0.531933 0.456764 O\n",
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{
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"created_at": "2022-09-04T14:38:44.946490Z",
"updated_at": "2022-09-04T14:38:44.946512Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.547378 0.002873 1.018576\n1.509407 4.428333 1.417425\n0.032258 -0.013523 6.573440\nCd H C O\n1 2 3 4\ndirect\n0.244754 0.500058 0.535326 Cd\n0.199037 0.205324 0.994156 H\n0.363155 0.794787 0.076481 H\n0.784853 0.966482 0.838048 C\n0.554005 0.033630 0.232602 C\n0.444938 0.000055 0.035322 C\n0.518646 0.296505 0.242455 O\n0.665000 0.796570 0.380039 O\n0.806237 0.203540 0.690624 O\n0.022203 0.703601 0.828196 O\n",
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{
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"created_at": "2022-09-04T14:38:43.603674Z",
"updated_at": "2022-09-04T14:38:43.603712Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.084113 -0.009052 2.532153\n0.616259 6.059978 2.026321\n-0.010083 0.008111 6.424772\nLi Mn Co O\n7 4 1 12\ndirect\n0.566130 0.345540 0.174243 Li\n0.924638 0.664798 0.825307 Li\n0.244065 0.994852 0.499639 Li\n0.090785 0.342405 0.162288 Li\n0.413519 0.662064 0.837510 Li\n0.759316 0.989933 0.500021 Li\n0.167753 0.664701 0.335842 Li\n0.002615 0.995773 0.003990 Mn\n0.663182 0.668653 0.335103 Mn\n0.495700 0.994139 0.005977 Mn\n0.839405 0.339852 0.657609 Mn\n0.332971 0.335255 0.663542 Co\n0.968439 0.319431 0.899024 O\n0.314311 0.654082 0.572700 O\n0.633469 0.990726 0.239037 O\n0.473295 0.318093 0.901670 O\n0.787730 0.651821 0.578258 O\n0.133445 0.005522 0.227467 O\n0.193300 0.328746 0.440769 O\n0.547466 0.681376 0.087967 O\n0.862727 0.012702 0.764818 O\n0.698366 0.345974 0.430134 O\n0.023215 0.682659 0.088648 O\n0.364162 0.010910 0.768427 O\n",
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{
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"created_at": "2022-09-04T14:38:33.261243Z",
"updated_at": "2022-09-04T14:38:33.261265Z",
"structure_string": "Ba1 Mo1 P2 O8\n1.0\n4.924524 -0.032399 0.332320\n2.080247 4.463693 0.332320\n0.010071 0.006370 7.829290\nBa Mo P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Mo\n0.369818 0.369818 0.290115 P\n0.630182 0.630181 0.709886 P\n0.762304 0.285582 0.687424 O\n0.686189 0.686189 0.890076 O\n0.237696 0.714417 0.312576 O\n0.235386 0.235386 0.438280 O\n0.764614 0.764613 0.561720 O\n0.714418 0.237695 0.312576 O\n0.313811 0.313810 0.109925 O\n0.285582 0.762304 0.687424 O\n",
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{
"id": "jvasp-116745",
"created_at": "2022-09-04T14:38:33.256564Z",
"updated_at": "2022-09-04T14:38:33.256574Z",
"structure_string": "Y2 Mg2 Mo2 S8\n1.0\n6.659063 0.000078 3.883893\n2.257337 6.174960 3.780144\n0.038953 -0.038854 7.583629\nY Mg Mo S\n2 2 2 8\ndirect\n0.500000 0.500001 0.499999 Y\n0.000000 0.499999 0.500001 Y\n0.874607 0.875398 0.875395 Mg\n0.125393 0.124603 0.124605 Mg\n0.500000 0.500000 -0.000001 Mo\n0.500000 0.000000 0.500000 Mo\n0.714741 0.756112 0.756114 S\n0.262515 0.241392 0.733582 S\n0.262509 0.733582 0.241393 S\n0.726965 0.243885 0.243890 S\n0.737489 0.266418 0.758607 S\n0.273035 0.756116 0.756109 S\n0.285259 0.243889 0.243885 S\n0.737486 0.758607 0.266417 S\n",
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{
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"created_at": "2022-09-04T14:38:44.553347Z",
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"structure_string": "Sn1 H14 C8 O6\n1.0\n5.232450 0.055293 -0.039729\n-0.380411 5.460621 -1.803360\n0.175931 -0.262598 9.186663\nSn H C O\n1 14 8 6\ndirect\n0.265714 0.332244 0.680772 Sn\n0.944842 0.310292 0.485309 H\n0.878873 0.377251 0.837346 H\n0.896820 0.424196 0.097039 H\n0.777715 0.859269 0.263559 H\n0.069357 0.767354 0.313820 H\n0.924192 0.809791 0.560749 H\n0.863653 0.335026 0.261271 H\n0.650863 0.074950 0.905932 H\n0.760940 0.928095 0.028768 H\n0.406959 0.065254 0.210104 H\n0.218208 0.120409 0.068128 H\n0.396275 0.498296 0.281947 H\n0.446947 0.501153 0.092306 H\n0.652506 0.615768 0.487035 H\n0.503770 0.412110 0.175112 C\n0.414203 0.137388 0.113421 C\n0.584656 0.977022 0.985011 C\n0.763444 0.777398 0.478375 C\n0.861146 0.729335 0.311646 C\n0.599848 0.993884 0.541532 C\n0.449787 0.746737 0.880615 C\n0.792802 0.462567 0.206830 C\n0.628157 0.191559 0.510101 O\n-0.007034 0.238663 0.806107 O\n0.130099 0.356797 0.487671 O\n0.580878 0.549127 0.815501 O\n0.215722 0.731309 0.844473 O\n0.416817 0.979319 0.636067 O\n",
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"structure_string": "Hf1 Nb2 V1 C4\n1.0\n3.125264 -0.001451 9.956011\n1.524716 2.728097 9.956011\n-0.002474 -0.001451 10.435009\nHf Nb V C\n1 2 1 4\ndirect\n0.003133 0.003134 0.003133 Hf\n0.496872 0.496872 0.496871 Nb\n0.248821 0.248821 0.248820 Nb\n0.751578 0.751579 0.751576 V\n0.873097 0.873098 0.873095 C\n0.624904 0.624905 0.624903 C\n0.380147 0.380147 0.380146 C\n0.121450 0.121450 0.121449 C\n",
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{
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"structure_string": "Sr4 Lu2 Ta2 O12\n1.0\n5.854099 -0.000000 0.000000\n0.000000 5.854055 0.000000\n-0.000000 -0.000000 8.278950\nSr Lu Ta O\n4 2 2 12\ndirect\n0.003718 0.499943 0.250004 Sr\n0.003718 0.500056 0.749996 Sr\n0.503718 0.999943 0.249996 Sr\n0.503718 0.000056 0.750004 Sr\n0.003320 0.000000 -0.000000 Lu\n0.503320 0.500000 0.500000 Lu\n0.003266 0.000000 0.500000 Ta\n0.503266 0.500000 -0.000000 Ta\n0.262696 0.740198 -0.000035 O\n0.262696 0.259801 0.000035 O\n0.743357 0.259509 0.000005 O\n0.743357 0.740491 -0.000005 O\n0.243357 0.759508 0.499995 O\n0.503036 0.499954 0.759660 O\n0.003036 0.999954 0.740340 O\n0.003036 0.000046 0.259660 O\n0.762696 0.759801 0.499965 O\n0.503036 0.500045 0.240340 O\n0.243357 0.240491 0.500005 O\n0.762696 0.240198 0.500035 O\n",
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"created_at": "2022-09-04T14:38:44.564694Z",
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"structure_string": "Ti1 H14 C8 O4\n1.0\n4.890404 -0.010637 0.419030\n0.836991 6.284288 -0.026966\n-0.111589 -0.209306 7.873858\nTi H C O\n1 14 8 4\ndirect\n0.256981 0.725943 0.208938 Ti\n0.967458 0.278209 0.821344 H\n0.283155 0.321262 0.296717 H\n0.453682 0.259476 0.890495 H\n0.378729 0.490932 0.777602 H\n-0.084038 0.010716 0.031692 H\n0.626634 0.303522 0.511754 H\n0.879132 0.514829 0.716535 H\n0.241792 0.927817 0.912577 H\n0.599521 0.895650 0.709235 H\n0.915290 -0.007150 0.642215 H\n0.221092 0.114839 0.092587 H\n0.921705 0.420856 0.315253 H\n0.144067 0.501681 0.471115 H\n0.326887 0.199387 0.586602 H\n0.807023 0.415961 0.819040 C\n0.529925 0.348117 0.783389 C\n0.538220 0.216503 0.616521 C\n0.699539 -0.009363 0.614484 C\n0.816264 0.541926 0.984929 C\n0.128485 0.458715 0.335988 C\n0.139316 0.975151 0.039307 C\n0.693379 0.888464 0.438904 C\n0.907779 0.866694 0.339141 O\n0.047550 0.580810 0.023784 O\n0.590334 0.604944 0.079130 O\n0.460026 0.838651 0.396167 O\n",
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"created_at": "2022-09-04T14:38:43.632764Z",
"updated_at": "2022-09-04T14:38:43.632787Z",
"structure_string": "H8 C20 S4 O4\n1.0\n3.628492 0.200610 0.523315\n2.505790 9.294313 2.109155\n1.266155 -0.334381 11.954303\nH C S O\n8 20 4 4\ndirect\n0.320476 0.609795 0.298983 H\n0.820014 0.609841 0.799049 H\n0.570512 0.109776 0.549018 H\n0.070547 0.109791 0.048994 H\n0.193954 0.863180 0.172270 H\n0.693108 0.863251 0.672377 H\n0.443813 0.363159 0.422298 H\n-0.056124 0.363187 0.922291 H\n0.377093 0.710691 0.438194 C\n0.877213 0.710697 0.938198 C\n0.627076 0.210703 0.688215 C\n0.127400 0.210677 0.188176 C\n0.226792 0.107390 0.291433 C\n-0.023132 0.607392 0.041426 C\n0.726506 0.107423 0.791473 C\n0.006634 0.452355 0.067327 C\n0.476409 0.607418 0.541463 C\n0.506273 0.452372 0.567357 C\n0.756247 0.952389 0.817376 C\n0.256477 0.952361 0.317335 C\n0.813188 0.706921 0.829637 C\n0.563431 0.206882 0.579617 C\n0.063612 0.206882 0.079589 C\n0.313468 0.706888 0.329588 C\n0.743865 0.845466 0.760376 C\n0.494212 0.345413 0.510334 C\n-0.005601 0.345418 0.010314 C\n0.244334 0.845421 0.260308 C\n0.346625 0.883730 0.455854 S\n0.846818 0.883729 0.955851 S\n0.596516 0.383753 0.705869 S\n0.096982 0.383714 0.205826 S\n0.797832 0.158824 0.868293 O\n0.547507 0.658839 0.618313 O\n0.048326 0.658780 0.118229 O\n0.298082 0.158787 0.368262 O\n",
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"elements": [
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],
"chemical_system": "C-H-O-S",
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"density_atomic": 0.09145421071384804,
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"volume_molar": 6.584869863283533,
"formula_full": "H8 C20 S4 O4",
"formula_reduced": "H2C5SO",
"formula_anonymous": "ABC2D5",
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"spacegroup": 8
}
]
}