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{
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{
"id": "jvasp-99654",
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"structure_string": "Ni2 P2 Se3 S3\n1.0\n5.717840 0.011809 -1.688869\n-2.813853 5.228779 0.857671\n-0.080463 0.044901 6.652346\nNi P Se S\n2 2 3 3\ndirect\n0.331345 0.670968 0.995184 Ni\n0.665093 0.324312 0.993300 Ni\n0.954759 0.013563 0.829017 P\n0.046559 -0.001045 0.177525 P\n0.568148 0.651854 0.748865 Se\n0.075919 0.634861 0.246395 Se\n0.438531 0.355513 0.249405 Se\n0.270381 0.004816 0.767382 S\n0.722398 -0.001856 0.229689 S\n0.926870 0.347013 0.763240 S\n",
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{
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"structure_string": "H6 C7 S2\n1.0\n5.169999 0.402934 3.807790\n1.177418 5.392730 2.630097\n1.060611 0.789641 6.982210\nH C S\n6 7 2\ndirect\n0.884219 0.223498 0.047783 H\n0.146066 0.717394 0.764888 H\n0.828331 0.805715 0.168740 H\n0.663831 0.853034 0.607492 H\n0.375191 0.466538 0.614986 H\n0.699164 0.547361 0.041275 H\n0.905492 0.663643 0.295612 C\n0.813308 0.688270 0.532366 C\n0.935514 0.478605 0.663497 C\n0.098455 0.433670 0.244718 C\n0.177795 0.505600 0.812569 C\n0.903514 0.433124 0.911545 C\n0.232345 0.338286 0.031604 C\n0.162809 0.249520 0.496722 S\n0.432072 0.043138 0.025521 S\n",
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{
"id": "jvasp-101905",
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"structure_string": "Zn1 H4 C4 O4\n1.0\n3.379511 -0.260156 0.668462\n-0.295583 4.470626 0.644040\n0.974557 0.483211 8.154409\nZn H C O\n1 4 4 4\ndirect\n0.265212 0.017298 0.248396 Zn\n0.823935 -0.038086 0.654235 H\n0.304674 0.972278 0.723359 H\n0.680448 0.407811 0.823532 H\n0.157582 0.388458 0.867472 H\n0.463330 0.719847 0.533395 C\n0.522615 0.815168 0.691174 C\n0.440537 0.547412 0.847806 C\n0.386659 0.640124 0.018573 C\n0.650598 0.932679 0.379910 O\n0.228374 0.488153 0.542943 O\n0.420273 0.464461 0.152495 O\n0.306251 0.907512 0.024598 O\n",
"nsites": 13,
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"elements": [
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{
"id": "jvasp-103933",
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"updated_at": "2022-09-04T14:36:43.182612Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n3.979411 0.234580 0.101189\n1.661606 4.552957 0.100246\n-0.033999 -0.217981 15.322809\nZn H C O\n1 18 11 4\ndirect\n0.071730 0.096504 0.160286 Zn\n0.845808 0.781521 0.489524 H\n0.168609 0.320918 0.394463 H\n0.997623 0.182658 0.911028 H\n0.765263 0.233530 0.712695 H\n0.194798 0.203883 0.749050 H\n0.955798 0.276488 0.553980 H\n0.389485 0.241559 0.588866 H\n0.273040 0.754414 0.526296 H\n0.588129 0.184029 0.869505 H\n0.229301 0.662503 0.957134 H\n0.646985 0.644659 0.999388 H\n0.453863 0.698739 0.803298 H\n0.880756 0.675837 0.839286 H\n0.657889 0.740385 0.647184 H\n0.091297 0.704731 0.682075 H\n0.021742 0.831461 0.331147 H\n0.419632 0.840731 0.373283 H\n0.593923 0.304597 0.430630 H\n0.487925 0.307348 0.047033 C\n0.508200 0.507497 0.972912 C\n0.718612 0.331952 0.892474 C\n0.733852 0.538360 0.817945 C\n0.916259 0.367350 0.734531 C\n0.309959 0.459051 0.418241 C\n0.110333 0.407202 0.575909 C\n0.126255 0.619080 0.503042 C\n0.303571 0.685475 0.347880 C\n0.516637 0.559935 0.264101 C\n0.936286 0.573921 0.660511 C\n0.765906 0.064189 0.063080 O\n0.471626 0.727977 0.197351 O\n0.752888 0.287681 0.264171 O\n0.190831 0.391157 0.091719 O\n",
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{
"id": "jvasp-103978",
"created_at": "2022-09-04T14:36:43.219460Z",
"updated_at": "2022-09-04T14:36:43.219487Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n3.778546 0.059985 0.437202\n0.725888 4.286057 0.360394\n0.165553 0.040197 13.634367\nCd H C O\n1 14 9 4\ndirect\n0.856001 0.042398 0.835509 Cd\n0.562957 0.317671 0.398391 H\n0.898704 0.830987 0.118211 H\n0.310653 0.836912 0.163158 H\n0.607993 0.836605 0.305521 H\n0.033822 0.820637 0.345381 H\n0.989975 0.299249 0.436828 H\n0.322468 0.797085 0.493261 H\n0.159311 0.323402 0.040858 H\n0.567632 0.309578 0.089126 H\n0.844140 0.332729 0.221109 H\n0.267410 0.320538 0.261140 H\n0.321530 0.250658 0.575028 H\n0.742806 0.244036 0.612474 H\n0.753008 0.784978 0.530567 H\n0.468221 0.645372 0.969123 C\n0.334799 0.471752 0.062961 C\n0.137654 0.678981 0.145130 C\n0.027122 0.482855 0.238622 C\n0.572831 0.638476 0.509662 C\n0.746518 0.464551 0.417770 C\n0.494629 0.404680 0.595986 C\n0.304976 0.528294 0.693051 C\n0.849687 0.673487 0.326680 C\n0.308343 0.923501 0.945558 O\n0.344133 0.342821 0.771239 O\n0.101266 0.795877 0.693435 O\n0.751346 0.521507 0.915848 O\n",
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{
"id": "jvasp-103797",
"created_at": "2022-09-04T14:36:43.714585Z",
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"structure_string": "H16 C18 O2\n1.0\n5.528287 -0.077377 -1.723620\n-1.243341 7.011789 -2.210805\n0.057396 0.023365 8.333612\nH C O\n16 18 2\ndirect\n0.723525 0.563217 0.075177 H\n0.446347 0.859056 0.825319 H\n0.946345 0.859055 0.325319 H\n0.834982 0.556384 0.382060 H\n0.054595 0.858109 0.629539 H\n0.554594 0.858110 0.129539 H\n0.218905 0.405886 0.211403 H\n0.718905 0.405886 0.711404 H\n0.334982 0.556385 0.882060 H\n0.087862 0.098255 0.907567 H\n0.489302 0.302792 0.227673 H\n-0.010699 0.302792 0.727673 H\n0.387564 0.047025 0.523561 H\n0.887565 0.047023 0.023560 H\n0.223525 0.563218 0.575178 H\n0.587860 0.098254 0.407568 H\n0.266357 0.878546 0.245309 C\n0.531506 0.793199 0.727666 C\n0.031505 0.793200 0.227667 C\n0.405755 0.627616 0.586383 C\n0.905753 0.627615 0.086382 C\n0.255474 0.220323 0.365610 C\n0.755474 0.220319 0.865611 C\n0.766358 0.878546 0.745309 C\n0.511865 0.541458 0.458818 C\n0.395288 0.062506 0.397932 C\n0.872171 0.793117 0.618060 C\n0.372170 0.793118 0.118061 C\n0.747859 0.624478 0.477750 C\n0.247858 0.624477 0.977750 C\n0.368599 0.364390 0.300946 C\n0.868602 0.364392 0.800947 C\n0.895289 0.062508 0.897933 C\n0.011865 0.541459 0.958818 C\n0.556643 0.229407 0.890489 O\n0.056641 0.229407 0.390489 O\n",
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{
"id": "jvasp-103867",
"created_at": "2022-09-04T14:36:43.818300Z",
"updated_at": "2022-09-04T14:36:43.818317Z",
"structure_string": "Sn1 H24 C13 O4\n1.0\n4.901474 -0.021617 -0.528824\n-0.650597 6.813488 -2.101729\n-0.021207 -0.200466 11.070327\nSn H C O\n1 24 13 4\ndirect\n0.417155 0.594667 0.888376 Sn\n0.968391 0.806127 0.539257 H\n0.309699 0.539322 0.635295 H\n0.173618 0.763429 0.724450 H\n0.475477 0.685977 0.144143 H\n0.121630 0.602999 0.079237 H\n0.884413 0.866861 0.398214 H\n0.999245 0.525169 0.705517 H\n0.524252 0.079229 0.515982 H\n0.874183 0.166936 0.574524 H\n0.875544 0.037167 0.750678 H\n0.538103 0.910204 0.693064 H\n0.367469 0.425476 0.071372 H\n0.006656 0.181766 0.366616 H\n0.705045 0.095811 0.255569 H\n0.419750 0.710681 0.511901 H\n0.439122 0.690946 0.351379 H\n0.014073 0.510577 0.330296 H\n0.147383 0.992034 0.163694 H\n0.711472 0.428721 0.220663 H\n0.086382 0.116550 0.972431 H\n0.826200 0.259332 0.042080 H\n0.764246 0.468211 0.506036 H\n0.464867 0.367793 0.396206 H\n0.258259 0.242292 0.193923 H\n0.560436 0.683184 0.439208 C\n0.648440 0.474773 0.416642 C\n0.822780 0.410623 0.307428 C\n0.930856 0.127066 0.037199 C\n0.073837 0.136387 0.170695 C\n0.895321 0.197606 0.278852 C\n0.725339 0.948423 0.982487 C\n0.715140 0.046132 0.563987 C\n0.799792 0.848429 0.482384 C\n0.547997 0.220890 0.772038 C\n0.197882 0.609066 0.715050 C\n0.334874 0.574125 0.069345 C\n0.673702 0.040921 0.699356 C\n0.709878 0.385333 0.822979 O\n0.814412 0.775604 0.938932 O\n0.469803 0.957884 0.979684 O\n0.295643 0.221102 0.780586 O\n",
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{
"id": "jvasp-101801",
"created_at": "2022-09-04T14:36:43.872215Z",
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"structure_string": "H5 C6 S2 N1\n1.0\n5.387431 -0.348907 0.652450\n1.770590 4.729816 2.465263\n0.086144 0.156284 6.014441\nH C S N\n5 6 2 1\ndirect\n0.142787 0.778258 0.146719 H\n0.887286 0.248527 0.800006 H\n0.230881 0.243075 0.449867 H\n0.392803 0.670450 0.360239 H\n0.550921 0.690211 0.977638 H\n0.897637 0.137310 0.690313 C\n0.082073 0.134853 0.500027 C\n0.062207 0.972400 0.392057 C\n0.739591 0.972489 0.728606 C\n0.390599 0.042624 0.023392 C\n0.244678 0.858977 0.232440 C\n0.808908 0.827336 0.521155 S\n0.342766 0.381927 0.928806 S\n0.559099 0.891855 0.916644 N\n",
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{
"id": "jvasp-101917",
"created_at": "2022-09-04T14:36:44.244400Z",
"updated_at": "2022-09-04T14:36:44.244435Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n3.853920 -0.142091 -0.218260\n-1.699537 4.401783 0.151843\n0.373838 0.213919 12.141012\nZn H C O\n1 12 8 4\ndirect\n0.121654 0.099280 0.830724 Zn\n0.399121 0.442282 0.499909 H\n0.627706 0.325935 0.112396 H\n0.182868 0.290270 0.064787 H\n0.502161 0.398338 0.304386 H\n0.037709 0.340736 0.265231 H\n0.594036 0.921417 0.377628 H\n0.922703 0.366104 0.472391 H\n0.754964 0.867061 0.178140 H\n0.291544 0.812670 0.137067 H\n0.468378 0.973221 0.575022 H\n-0.021771 0.845375 0.565078 H\n0.116760 0.842450 0.346473 H\n0.642667 0.595677 0.970292 C\n0.469419 0.463201 0.080683 C\n0.467650 0.689394 0.166829 C\n0.323240 0.522288 0.277120 C\n0.203607 0.555756 0.479672 C\n0.207247 0.761438 0.574148 C\n0.178761 0.611514 0.688082 C\n0.313140 0.731093 0.369080 C\n0.599094 0.413175 0.891997 O\n0.278990 0.781079 0.771347 O\n0.065404 0.317439 0.694706 O\n0.840377 0.885733 0.962260 O\n",
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{
"id": "jvasp-103982",
"created_at": "2022-09-04T14:36:44.183138Z",
"updated_at": "2022-09-04T14:36:44.183174Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.667005 0.045830 -0.242187\n-0.075379 4.249877 -0.100993\n-0.176729 -0.080424 15.235051\nCd H C O\n1 16 10 4\ndirect\n0.543400 0.668621 0.165894 Cd\n0.618081 0.908552 0.525852 H\n0.252097 0.409141 0.947053 H\n0.815881 0.567521 0.940698 H\n0.000960 0.440992 0.766327 H\n0.549653 0.483887 0.794159 H\n0.729204 0.430569 0.603047 H\n0.281036 0.434777 0.634970 H\n0.452250 0.401300 0.440156 H\n0.001034 0.362961 0.470216 H\n0.052328 0.946851 0.856619 H\n0.597640 0.996197 0.881864 H\n0.843304 0.928742 0.687645 H\n0.397852 0.948959 0.721032 H\n0.417728 0.862477 0.368206 H\n0.977998 0.812224 0.399779 H\n0.173848 0.897204 0.559771 H\n0.883489 0.233753 0.036215 C\n0.963170 0.342490 0.945500 C\n0.843189 0.125853 0.866760 C\n0.759081 0.306435 0.782091 C\n0.626782 0.095464 0.702913 C\n0.248465 0.229790 0.457957 C\n0.387237 0.059810 0.541236 C\n0.170901 0.994075 0.381414 C\n0.001122 0.107447 0.294204 C\n0.505948 0.276210 0.620290 C\n0.014611 0.414568 0.101934 O\n0.063195 0.928870 0.225778 O\n0.784243 0.336262 0.290557 O\n0.667995 0.007393 0.044516 O\n",
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"formula_full": "Cd1 H16 C10 O4",
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{
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"created_at": "2022-09-04T14:36:44.259221Z",
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"structure_string": "V3 O5 F1\n1.0\n4.297571 0.008085 2.572594\n2.731539 4.602851 0.201203\n-0.081612 -0.030219 4.968656\nV O F\n3 5 1\ndirect\n0.313748 0.059082 0.329931 V\n0.723031 0.449364 0.131743 V\n0.653230 0.979326 0.660128 V\n0.527722 0.236315 0.064106 O\n0.180142 0.230398 0.746199 O\n0.860118 0.207487 0.397549 O\n0.743435 0.753283 0.313930 O\n0.549502 0.752919 0.939921 O\n0.173579 0.743688 0.538116 F\n",
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"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.22569767947222,
"density_atomic": 0.09094980709770657,
"volume": 98.95567992058938,
"volume_molar": 6.621389260925499,
"formula_full": "V3 O5 F1",
"formula_reduced": "V3O5F",
"formula_anonymous": "AB3C5",
"energy_above_hull": 2.9982189313888887,
"spacegroup": 1
},
{
"id": "jvasp-96964",
"created_at": "2022-09-04T14:36:44.340195Z",
"updated_at": "2022-09-04T14:36:44.340215Z",
"structure_string": "Al8 H24 O24\n1.0\n8.764797 0.083939 -0.149935\n0.052043 5.036616 0.099372\n-0.176024 0.251858 9.361865\nAl H O\n8 24 24\ndirect\n0.388800 0.944142 0.492067 Al\n0.715571 0.038361 0.495117 Al\n0.877611 0.506376 0.497059 Al\n0.216959 0.454352 0.495863 Al\n0.769882 0.069963 0.003626 Al\n0.119381 0.016661 0.006520 Al\n0.282206 0.505872 -0.001683 Al\n0.612596 0.569166 0.995567 Al\n0.493546 0.205325 0.106083 H\n0.410754 0.880787 0.876648 H\n0.594452 0.210912 0.793422 H\n0.369438 0.878108 0.131624 H\n0.260267 0.185734 0.785771 H\n0.747062 0.360175 0.223547 H\n0.094852 0.716829 0.802707 H\n-0.091128 0.668645 0.109885 H\n0.605421 0.872530 0.211441 H\n0.217999 0.259016 0.212999 H\n0.913160 0.864967 0.242833 H\n0.767187 0.755004 0.793686 H\n0.648601 0.619871 0.627068 H\n0.957644 0.381826 0.916416 H\n0.034737 0.360545 0.289533 H\n0.600039 0.651063 0.387623 H\n0.505327 0.306893 0.596706 H\n0.139890 0.024162 0.607513 H\n0.052362 0.444436 0.693469 H\n0.396504 0.626286 0.707413 H\n0.873352 0.169673 0.718047 H\n0.230245 0.779401 0.288874 H\n0.426754 0.345114 0.318113 H\n0.974517 0.960030 0.418042 H\n0.111777 0.702613 0.907586 O\n0.950127 0.187370 0.911760 O\n0.768204 0.373967 0.114692 O\n0.757725 0.766671 0.899002 O\n0.153559 0.302049 0.125005 O\n0.267195 0.806435 0.116311 O\n0.638305 0.273860 0.883561 O\n0.429974 0.687257 0.883380 O\n0.460587 0.393784 0.105347 O\n0.934570 0.857365 0.129855 O\n0.746044 0.707828 0.614440 O\n0.884080 0.854542 0.393227 O\n0.231844 0.775345 0.395025 O\n0.867336 0.187661 0.613247 O\n0.389727 0.610635 0.601280 O\n0.720650 0.359551 0.391403 O\n0.235472 0.122802 0.608433 O\n0.540350 0.117940 0.605248 O\n0.564297 0.844080 0.385234 O\n0.037765 0.354005 0.394415 O\n0.063253 0.587909 0.620683 O\n0.263376 0.199079 0.892117 O\n0.347702 0.261897 0.376009 O\n0.611392 0.885729 0.104504 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.509732368295918,
"density_atomic": 0.13563192895048853,
"volume": 412.88213205640096,
"volume_molar": 4.4400612795224195,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.452259042857144,
"spacegroup": 1
}
]
}