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{
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{
"id": "jvasp-33832",
"created_at": "2022-09-04T14:38:06.926521Z",
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"structure_string": "H16 Rh1 N5 Cl6 O3\n1.0\n-3.426108 -5.934192 0.000000\n-3.425927 5.934087 0.000395\n3.426466 -1.978271 -8.313833\nH Rh N Cl O\n16 1 5 6 3\ndirect\n0.663320 0.326634 0.989950 H\n0.755888 0.222084 0.827518 H\n0.466165 0.071595 0.827526 H\n0.875058 0.750085 0.625085 H\n0.271714 0.524961 0.538624 H\n0.253225 0.266920 0.538643 H\n0.013658 0.285390 0.538613 H\n0.728267 0.714609 0.461386 H\n0.605412 0.361337 0.827536 H\n0.746753 0.475039 0.461375 H\n0.124974 0.249914 0.374914 H\n0.394571 0.928404 0.172473 H\n0.533806 0.777916 0.172480 H\n0.244075 0.638663 0.172463 H\n0.336687 0.673367 0.010049 H\n0.986306 0.733080 0.461356 H\n-0.000008 -0.000000 -0.000000 Rh\n0.621669 0.243358 0.865051 N\n0.166587 0.333186 0.499785 N\n0.500002 -0.000000 0.499999 N\n0.378310 0.756643 0.134949 N\n0.833401 0.666814 0.500214 N\n0.906179 0.283332 0.171169 Cl\n0.377129 0.265031 0.171169 Cl\n0.887858 0.794031 0.171150 Cl\n0.093826 0.205970 0.828848 Cl\n0.112099 0.734970 0.828830 Cl\n0.622848 0.716669 0.828830 Cl\n0.314875 -0.000000 0.499999 O\n0.685129 0.185120 0.499980 O\n0.500008 0.814881 0.500019 O\n",
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{
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"created_at": "2022-09-04T14:36:39.337334Z",
"updated_at": "2022-09-04T14:36:39.337359Z",
"structure_string": "H10 C18 S3\n1.0\n3.866327 0.008939 0.281604\n1.916818 5.739772 0.202334\n0.139200 -0.197176 14.609879\nH C S\n10 18 3\ndirect\n0.278547 0.842368 0.050690 H\n0.885579 0.985626 0.708650 H\n0.005703 0.077269 0.313475 H\n0.647362 0.088734 0.050056 H\n0.641851 0.148234 0.472022 H\n0.937028 0.842353 0.199389 H\n0.978442 0.077447 0.935251 H\n0.270813 0.148392 0.776804 H\n0.185339 0.985627 0.541623 H\n0.324841 0.088751 0.198623 H\n0.370156 0.604766 0.544004 C\n0.096518 0.675342 0.167449 C\n0.034481 0.826742 0.670252 C\n0.286840 0.675342 0.082338 C\n0.196282 0.826743 0.579758 C\n0.564541 0.520351 0.457368 C\n0.102085 0.465765 0.212346 C\n0.084099 0.604780 0.705656 C\n0.912439 0.452128 0.301008 C\n0.886180 0.250262 0.343734 C\n0.691980 0.287920 0.430082 C\n0.308842 0.256128 0.166715 C\n0.495416 0.256116 0.082287 C\n0.974558 0.520404 0.792150 C\n0.695135 0.452185 0.948385 C\n0.080568 0.288043 0.819019 C\n0.924162 0.250390 0.905296 C\n0.491749 0.465769 0.037061 C\n0.331927 0.396696 0.624669 S\n0.680171 0.691919 0.878299 S\n0.686631 0.691911 0.371533 S\n",
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{
"id": "jvasp-112130",
"created_at": "2022-09-04T14:38:42.961110Z",
"updated_at": "2022-09-04T14:38:42.961131Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n3.830465 0.155151 0.596362\n1.672586 4.403245 0.175033\n0.700668 -0.136503 14.872215\nZn H C O\n1 16 10 4\ndirect\n0.618993 0.100428 0.169278 Zn\n0.212743 0.865333 0.529066 H\n0.643550 0.355863 0.950651 H\n0.126590 0.219935 0.956499 H\n0.925404 0.347329 0.768510 H\n0.383662 0.259047 0.791483 H\n0.235160 0.359397 0.593978 H\n0.676197 0.290728 0.624710 H\n0.562470 0.392254 0.422320 H\n0.990616 0.338972 0.457714 H\n0.666291 0.827950 0.871826 H\n0.126789 0.742575 0.891626 H\n0.923031 0.839256 0.697429 H\n0.365571 0.771416 0.726648 H\n0.509167 0.913532 0.363248 H\n0.915179 0.878338 0.403711 H\n0.642604 0.808163 0.563395 H\n0.771125 0.587322 0.051035 C\n0.871242 0.434053 0.956550 C\n0.937549 0.634890 0.876907 C\n0.113984 0.453167 0.785087 C\n0.194961 0.653674 0.706724 C\n0.714518 0.515596 0.447850 C\n0.486189 0.684530 0.539605 C\n0.781298 0.741570 0.376693 C\n0.036862 0.607298 0.284869 C\n0.404156 0.475927 0.615273 C\n0.816375 0.420359 0.120587 O\n0.051882 0.788547 0.219632 O\n0.241026 0.316765 0.278552 O\n0.656115 0.882141 0.055945 O\n",
"nsites": 31,
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"density_atomic": 0.12647024136409882,
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{
"id": "jvasp-112132",
"created_at": "2022-09-04T14:38:43.296868Z",
"updated_at": "2022-09-04T14:38:43.296897Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n3.881028 -0.084298 -0.019486\n2.105076 4.163457 1.063290\n-0.724149 0.042506 15.012832\nZn H C O\n1 16 10 4\ndirect\n0.018128 0.130206 0.842259 Zn\n0.093231 0.664363 0.464362 H\n0.951663 0.673405 0.077819 H\n0.323290 0.746320 0.035593 H\n0.292243 0.441022 0.237169 H\n0.665706 0.531630 0.201719 H\n0.606376 0.239882 0.400399 H\n0.981756 0.335837 0.369767 H\n0.876029 0.047378 0.565289 H\n0.252936 0.149762 0.543678 H\n0.407415 0.080345 0.130443 H\n0.783221 0.167881 0.093929 H\n0.769177 0.863598 0.297345 H\n0.142495 0.961636 0.265331 H\n0.391589 0.460407 0.629260 H\n0.740618 0.600603 0.622164 H\n0.464881 0.773163 0.439563 H\n0.094994 0.521065 0.957988 C\n0.219817 0.562675 0.049712 C\n0.509405 0.265619 0.120366 C\n0.570738 0.341363 0.212460 C\n0.858629 0.057018 0.287609 C\n0.171210 0.953186 0.549440 C\n0.172285 0.863326 0.457342 C\n0.435618 0.673530 0.628892 C\n0.383482 0.732996 0.723840 C\n0.893005 0.142028 0.379431 C\n-0.101825 0.767086 0.893170 O\n0.505188 0.497588 0.793639 O\n0.204129 0.022214 0.728815 O\n0.179474 0.237724 0.951443 O\n",
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{
"id": "jvasp-21158",
"created_at": "2022-09-04T14:37:30.400220Z",
"updated_at": "2022-09-04T14:37:30.400247Z",
"structure_string": "Ba2 Ta6 Te2 O21\n1.0\n5.728635 0.000000 0.000000\n-2.864317 8.385278 -0.986500\n0.000000 -0.015876 9.674633\nBa Ta Te O\n2 6 2 21\ndirect\n0.137648 0.275295 0.527272 Ba\n0.862351 0.724704 0.472728 Ba\n0.676651 0.353302 0.175188 Ta\n0.479129 0.958260 0.335763 Ta\n0.520870 0.041740 0.664237 Ta\n0.900233 0.800467 0.080426 Ta\n0.099766 0.199533 0.919574 Ta\n0.323348 0.646698 0.824812 Ta\n0.275259 0.550519 0.246748 Te\n0.724739 0.449480 0.753252 Te\n0.897922 0.292334 0.053849 O\n0.394411 0.292334 0.053849 O\n0.102076 0.707666 0.946151 O\n0.458908 0.436388 0.331546 O\n0.022520 0.563612 0.668454 O\n0.582102 0.164205 0.279454 O\n0.641765 0.283531 0.601819 O\n0.358234 0.716469 0.398181 O\n0.722207 -0.000000 0.500000 O\n0.277792 -0.000000 0.500000 O\n0.605587 0.707666 0.946151 O\n0.824224 0.132276 0.779828 O\n0.691947 0.867724 0.220172 O\n0.175775 0.867724 0.220172 O\n0.308051 0.132276 0.779828 O\n0.000000 0.000000 0.000000 O\n0.208952 0.417903 0.846935 O\n0.791047 0.582097 0.153064 O\n0.417897 0.835795 0.720546 O\n0.977479 0.436388 0.331546 O\n0.541091 0.563612 0.668454 O\n",
"nsites": 31,
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"elements": [
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],
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},
{
"id": "jvasp-101979",
"created_at": "2022-09-04T14:36:57.936809Z",
"updated_at": "2022-09-04T14:36:57.936840Z",
"structure_string": "H16 Pb1 C10 O4\n1.0\n3.881337 0.020448 0.202307\n0.700357 4.328850 0.414202\n0.182080 0.020700 15.095580\nH Pb C O\n16 1 10 4\ndirect\n0.932073 0.832692 0.584893 H\n0.576216 0.323011 0.566417 H\n0.269900 0.247726 0.077159 H\n0.843760 0.321668 0.041402 H\n0.057936 0.281183 0.239135 H\n0.631843 0.327444 0.201519 H\n0.824247 0.298931 0.401610 H\n0.402877 0.321499 0.362544 H\n0.627505 0.809212 0.469071 H\n0.168349 0.311974 0.523598 H\n0.165199 0.761951 0.146243 H\n0.731619 0.826135 0.111537 H\n0.899085 0.789839 0.309167 H\n0.472233 0.826381 0.272566 H\n0.338087 0.824786 0.630928 H\n0.207079 0.820851 0.431131 H\n0.676408 0.129178 0.835262 Pb\n0.195263 0.594097 0.970663 C\n0.058702 0.437691 0.056770 C\n0.948765 0.644220 0.132663 C\n0.835617 0.457688 0.217221 C\n0.699308 0.654738 0.294027 C\n0.341708 0.470711 0.539528 C\n0.440694 0.660899 0.454199 C\n0.161735 0.675908 0.610742 C\n0.043843 0.503447 0.695658 C\n0.594232 0.463905 0.378600 C\n0.152474 0.479031 0.896798 O\n0.771248 0.624870 0.739462 O\n0.212405 0.234592 0.721012 O\n0.352090 0.821539 0.972655 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",
"nsites": 31,
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{
"id": "jvasp-103899",
"created_at": "2022-09-04T14:36:57.743264Z",
"updated_at": "2022-09-04T14:36:57.743289Z",
"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.948689 0.016146 0.309410\n0.754949 6.650198 2.483113\n0.003477 -0.080972 8.847301\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.965412 0.710590 0.907961 Al\n0.300684 0.217264 0.418245 H\n0.465010 0.520317 0.443348 H\n0.552985 0.387679 0.644786 H\n0.030034 0.300492 0.665980 H\n-0.011260 0.524536 0.501607 H\n0.631186 0.821641 0.247080 H\n0.362576 0.973116 0.303230 H\n0.364662 0.081697 0.622045 H\n0.664090 0.816119 0.530679 H\n0.811343 0.247081 0.374180 H\n0.859930 0.095856 0.576091 H\n0.317193 0.122407 0.987747 H\n0.561013 0.291509 0.884269 H\n0.563895 0.281758 0.154533 H\n0.870580 0.146250 0.119212 H\n0.957414 0.886537 0.408513 H\n0.532849 0.146017 0.974927 C\n0.649018 0.142079 0.134574 C\n0.727189 0.127015 0.473203 C\n0.741951 0.936045 0.428357 C\n0.583595 0.959816 0.277870 C\n0.411333 0.397542 0.551286 C\n0.438555 0.199283 0.516233 C\n0.066475 0.553811 0.721795 C\n0.691327 0.984905 0.924725 C\n0.117021 0.441670 0.606367 C\n0.111873 0.550115 0.144742 Cl\n0.205521 0.690310 0.732151 O\n0.948761 -0.012202 0.884981 O\n0.597086 0.822314 0.931425 O\n0.865713 0.517161 0.824244 O\n",
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{
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"created_at": "2022-09-04T14:36:50.822596Z",
"updated_at": "2022-09-04T14:36:50.822619Z",
"structure_string": "As2 H6 C2 N2 O2 F18\n1.0\n4.978324 0.080428 -0.499917\n-1.711862 8.052392 -0.023528\n-0.029471 0.112198 8.831820\nAs H C N O F\n2 6 2 2 2 18\ndirect\n0.966113 0.750603 0.660933 As\n0.033887 0.249398 0.339066 As\n0.338142 0.738829 0.364861 H\n0.661858 0.261171 0.635138 H\n0.589968 0.883902 0.298230 H\n0.410032 0.116098 0.701769 H\n0.544675 0.547527 0.302148 H\n0.455325 0.452473 0.697851 H\n0.288424 0.773674 0.126295 C\n0.711576 0.226327 0.873705 C\n0.536561 0.232801 0.724390 N\n0.463439 0.767200 0.275609 N\n0.639218 0.654650 0.263254 O\n0.360782 0.345350 0.736745 O\n0.867942 0.113964 0.857923 F\n0.132058 0.886037 0.142076 F\n0.546638 0.181468 0.982035 F\n0.453362 0.818532 0.017964 F\n0.169423 0.263969 0.163603 F\n0.830577 0.736031 0.836397 F\n0.782096 0.362166 0.271052 F\n0.217904 0.637834 0.728948 F\n0.897467 0.232016 0.519138 F\n0.718314 0.864050 0.583642 F\n0.258833 0.438202 0.403063 F\n0.741167 0.561798 0.596936 F\n0.806071 0.061593 0.277767 F\n0.193929 0.938408 0.722232 F\n0.136720 0.624034 0.097358 F\n0.102533 0.767984 0.480861 F\n0.281686 0.135951 0.416358 F\n0.863280 0.375966 0.902641 F\n",
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{
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{
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{
"id": "jvasp-104168",
"created_at": "2022-09-04T14:36:57.321819Z",
"updated_at": "2022-09-04T14:36:57.321845Z",
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}