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{
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{
"id": "jvasp-98944",
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"structure_string": "Mo4 H24 N4 O12 F8\n1.0\n4.277241 6.830653 -1.817842\n-4.277241 6.830653 1.817842\n0.009967 0.000000 7.891781\nMo H N O F\n4 24 4 12 8\ndirect\n0.984886 0.716570 0.739157 Mo\n0.716571 0.984885 0.760843 Mo\n0.015114 0.283429 0.260843 Mo\n0.283429 0.015114 0.239157 Mo\n0.666754 0.751749 0.327416 H\n0.751749 0.666754 0.172584 H\n0.248251 0.333245 0.827416 H\n0.806579 0.076629 0.368703 H\n0.076629 0.806578 0.131297 H\n0.193421 0.923370 0.631297 H\n0.923371 0.193421 0.868703 H\n0.757969 0.133367 0.145248 H\n0.133367 0.757969 0.354752 H\n0.242031 0.866632 0.854752 H\n0.866632 0.242031 0.645248 H\n0.333245 0.248250 0.672584 H\n0.885669 0.706843 0.338702 H\n0.706843 0.885669 0.161298 H\n0.630739 0.528290 0.865647 H\n0.369261 0.471709 0.134353 H\n0.471709 0.369261 0.365647 H\n0.577922 0.407698 0.733353 H\n0.528291 0.630738 0.634353 H\n0.422078 0.592301 0.266647 H\n0.592301 0.422078 0.233353 H\n0.114331 0.293156 0.661298 H\n0.293157 0.114330 0.838702 H\n0.407699 0.577921 0.766647 H\n0.535498 0.535497 0.750000 N\n0.464502 0.464502 0.250000 N\n0.246535 0.246534 0.750000 N\n0.753465 0.753465 0.250000 N\n0.158093 0.811701 0.243478 O\n0.197834 0.048874 0.446096 O\n0.811701 0.158093 0.256522 O\n0.841907 0.188298 0.756522 O\n0.188299 0.841906 0.743478 O\n0.048874 0.197833 0.053904 O\n0.568874 0.888247 0.767485 O\n0.951126 0.802166 0.946096 O\n0.431126 0.111752 0.232515 O\n0.111752 0.431126 0.267485 O\n0.888248 0.568873 0.732515 O\n0.802166 0.951125 0.553904 O\n0.762198 0.491401 0.086613 F\n0.089309 0.662146 0.532530 F\n0.662146 0.089309 0.967470 F\n0.910690 0.337853 0.467470 F\n0.337854 0.910690 0.032530 F\n0.237802 0.508599 0.913387 F\n0.508599 0.237801 0.586613 F\n0.491401 0.762198 0.413387 F\n",
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"formula_full": "Mo4 H24 N4 O12 F8",
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{
"id": "jvasp-22949",
"created_at": "2022-09-04T14:38:04.194172Z",
"updated_at": "2022-09-04T14:38:04.194202Z",
"structure_string": "Ba2 Li2 B18 O30\n1.0\n8.431585 0.003072 1.440367\n1.215687 8.343486 1.440367\n0.003551 0.003072 8.553729\nBa Li B O\n2 2 18 30\ndirect\n0.995741 0.995740 0.995741 Ba\n0.495741 0.495740 0.495741 Ba\n0.234384 0.234384 0.234384 Li\n0.734385 0.734384 0.734385 Li\n0.252148 0.679256 0.820446 B\n0.746845 0.610961 0.078283 B\n0.679256 0.820445 0.252148 B\n0.422597 0.890707 0.752716 B\n0.752716 0.422596 0.890708 B\n0.890708 0.752715 0.422597 B\n0.390708 0.922597 0.252716 B\n0.252716 0.390707 0.922597 B\n0.179256 0.752148 0.320445 B\n0.610961 0.078282 0.746845 B\n0.078283 0.746845 0.610961 B\n0.820446 0.252147 0.679256 B\n0.578283 0.110961 0.246845 B\n0.246845 0.578283 0.110961 B\n0.110961 0.246845 0.578283 B\n0.922597 0.252715 0.390708 B\n0.320445 0.179255 0.752148 B\n0.752148 0.320445 0.179256 B\n0.510041 0.798010 0.275068 O\n0.010040 0.775068 0.298010 O\n0.775068 0.298009 0.010041 O\n0.298010 0.010040 0.775068 O\n0.080654 0.247318 0.421136 O\n0.247319 0.421136 0.080654 O\n0.921136 0.747318 0.580655 O\n0.747319 0.580654 0.921136 O\n0.580655 0.921136 0.747319 O\n0.202062 0.729927 0.489540 O\n0.260224 0.601323 0.261030 O\n0.275068 0.510040 0.798010 O\n0.421136 0.080654 0.247319 O\n0.798010 0.275067 0.510041 O\n0.989540 0.229926 0.702062 O\n0.601323 0.261029 0.260224 O\n0.738417 0.402258 0.739917 O\n0.402258 0.739916 0.738417 O\n0.739917 0.738416 0.402259 O\n0.239917 0.902258 0.238417 O\n0.902259 0.238416 0.239917 O\n0.238416 0.239916 0.902258 O\n0.229927 0.702062 0.989540 O\n0.101323 0.760224 0.761030 O\n0.729927 0.489539 0.202062 O\n0.489540 0.202061 0.729927 O\n0.761030 0.101322 0.760224 O\n0.760225 0.761030 0.101323 O\n0.261030 0.260224 0.601323 O\n0.702062 0.989540 0.229927 O\n",
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"formula_full": "Ba2 Li2 B18 O30",
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{
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"created_at": "2022-09-04T14:36:59.940379Z",
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"structure_string": "H16 C30 S4 O2\n1.0\n3.814037 0.031908 -0.059447\n-0.009299 10.319767 4.876155\n-0.254566 -0.012311 13.382197\nH C S O\n16 30 4 2\ndirect\n0.508198 0.714557 0.450652 H\n0.817773 0.624184 0.631416 H\n0.016496 0.837063 0.449949 H\n0.511709 0.336629 0.450744 H\n0.309841 0.745989 0.632034 H\n0.805044 0.245627 0.632829 H\n0.684139 0.907184 0.308111 H\n0.183027 0.407130 0.308254 H\n0.313440 0.123833 0.632108 H\n0.442843 0.123989 0.962933 H\n0.378879 0.045567 0.119802 H\n0.878114 0.545571 0.119873 H\n0.638515 0.673997 0.774506 H\n0.137383 0.173905 0.774651 H\n0.003855 0.214217 0.451344 H\n0.943610 0.624065 0.962863 H\n0.410972 0.333187 0.041365 C\n0.574618 0.400463 0.490126 C\n0.077269 0.900693 0.489694 C\n0.744299 0.349002 0.593080 C\n0.246954 0.849205 0.592648 C\n0.484792 0.533400 0.435184 C\n0.575867 0.611535 0.489617 C\n0.836575 0.427209 0.647621 C\n0.336824 0.927206 0.647582 C\n0.073702 0.111376 0.489963 C\n0.747916 0.559959 0.592801 C\n0.245754 0.059773 0.593147 C\n0.910965 0.833160 0.041366 C\n0.985038 0.033443 0.435145 C\n0.531684 0.219759 0.140041 C\n0.790161 0.818407 0.942697 C\n0.516092 0.869623 0.755607 C\n0.309908 0.215670 0.913418 C\n0.810424 0.715703 0.913358 C\n0.169638 0.512116 0.273464 C\n0.670361 0.012161 0.273370 C\n0.031677 0.719732 0.140041 C\n0.652002 0.744202 0.809289 C\n0.151270 0.244152 0.809384 C\n0.511825 0.087723 0.169323 C\n0.290164 0.318436 0.942695 C\n0.305580 0.583845 0.327151 C\n0.805841 0.083894 0.327113 C\n0.015828 0.369634 0.755645 C\n0.011309 0.587694 0.169383 C\n0.087416 0.452944 0.836590 S\n0.587100 0.952872 0.836632 S\n0.234724 0.748117 0.246114 S\n0.734418 0.248149 0.246154 S\n0.911029 0.943337 0.041364 O\n0.411036 0.443365 0.041363 O\n",
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"formula_full": "H16 C30 S4 O2",
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{
"id": "jvasp-102003",
"created_at": "2022-09-04T14:36:53.395864Z",
"updated_at": "2022-09-04T14:36:53.395884Z",
"structure_string": "H28 C18 O6\n1.0\n5.123639 -0.033102 -0.240263\n-0.480650 6.687884 -0.558554\n-0.008419 0.241520 12.123594\nH C O\n28 18 6\ndirect\n0.001682 0.359155 0.716449 H\n0.119838 0.480112 0.381364 H\n0.880162 0.519888 0.618636 H\n0.546113 0.878480 0.852790 H\n0.388709 0.828796 0.263670 H\n0.611291 0.171203 0.736330 H\n0.714942 0.880938 0.322518 H\n0.285058 0.119062 0.677483 H\n0.821334 0.203157 0.448873 H\n0.178666 0.796843 0.551127 H\n0.562708 0.361277 0.473230 H\n0.437292 0.638722 0.526770 H\n0.559640 0.447547 0.274848 H\n0.440361 0.552453 0.725152 H\n0.453888 0.121520 0.147211 H\n0.992377 0.825875 0.744728 H\n0.198007 0.477167 0.051178 H\n0.801993 0.522833 0.948822 H\n0.777896 0.984355 0.023416 H\n0.222104 0.015645 0.976584 H\n0.594846 0.783487 0.078021 H\n0.405154 0.216513 0.921980 H\n0.917880 0.857067 0.133538 H\n0.082120 0.142933 0.866462 H\n0.875678 0.643186 0.417819 H\n0.124322 0.356814 0.582181 H\n-0.001682 0.640844 0.283551 H\n0.007623 0.174125 0.255272 H\n0.626539 0.058772 0.184898 C\n0.095710 0.650298 0.877418 C\n0.904290 0.349702 0.122582 C\n0.735077 0.912558 0.100081 C\n0.942872 0.546057 0.350408 C\n0.264923 0.087442 0.899919 C\n0.373461 0.941228 0.815102 C\n0.057128 0.453943 0.649592 C\n0.542979 0.948224 0.287032 C\n0.647050 0.263392 0.410742 C\n0.453298 0.089535 0.376152 C\n0.546702 0.910465 0.623848 C\n0.352951 0.736608 0.589258 C\n0.731576 0.380826 0.311120 C\n0.268424 0.619174 0.688880 C\n0.829851 0.234230 0.220711 C\n0.170149 0.765770 0.779289 C\n0.457021 0.051776 0.712969 C\n0.840743 0.601249 0.880863 O\n0.762634 0.933532 0.583700 O\n0.237366 0.066468 0.416300 O\n0.260970 0.602632 0.947318 O\n0.739030 0.397368 0.052682 O\n0.159257 0.398750 0.119137 O\n",
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{
"id": "jvasp-101994",
"created_at": "2022-09-04T14:36:53.478980Z",
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"structure_string": "H24 C16 O12\n1.0\n4.771787 0.000000 -3.655429\n0.000000 11.247551 0.000000\n0.148446 0.000000 7.676259\nH C O\n24 16 12\ndirect\n0.049337 0.594360 0.584691 H\n0.672683 0.755592 0.015849 H\n0.327318 0.244408 -0.015849 H\n0.327318 0.255592 0.484152 H\n0.672683 0.744408 0.515849 H\n0.719285 0.681267 0.241302 H\n0.280717 0.318732 0.758699 H\n0.280716 0.181268 0.258699 H\n0.719285 0.818732 0.741302 H\n0.829683 0.212816 0.505600 H\n0.829682 0.287184 0.005599 H\n0.170318 0.712816 -0.005599 H\n0.170319 0.787184 0.494401 H\n0.822563 0.283455 0.709483 H\n0.950665 0.405640 0.415310 H\n0.177439 0.716545 0.290518 H\n0.049336 0.905640 0.084690 H\n0.326279 0.560764 0.857800 H\n0.673722 0.439236 0.142201 H\n0.950665 0.094360 0.915310 H\n0.326279 0.939236 0.357799 H\n0.177439 0.783455 0.790518 H\n0.822562 0.216545 0.209482 H\n0.673722 0.060764 0.642201 H\n0.924465 0.286512 0.179870 C\n0.770144 0.761466 0.190229 C\n0.229857 0.238534 0.809771 C\n0.229857 0.261466 0.309771 C\n0.770144 0.738534 0.690229 C\n0.075536 0.786512 0.320130 C\n0.924465 0.213488 0.679870 C\n0.075536 0.713488 0.820131 C\n0.288805 0.471909 0.263628 C\n0.885893 0.094086 0.747754 C\n0.885892 0.405914 0.247754 C\n0.114109 0.594086 0.752247 C\n0.711196 0.971909 0.236373 C\n0.288806 0.028091 0.763628 C\n0.711196 0.528091 0.736373 C\n0.114108 0.905913 0.252246 C\n0.052773 0.497340 0.237466 O\n0.947228 0.502660 0.762535 O\n0.571647 0.052684 0.233064 O\n0.428355 0.947316 0.766937 O\n0.428354 0.552684 0.266937 O\n0.368722 0.141394 0.780349 O\n0.631280 0.858605 0.219651 O\n0.368721 0.358606 0.280349 O\n0.631280 0.641394 0.719652 O\n0.052774 0.002660 0.737466 O\n0.571647 0.447316 0.733064 O\n0.947228 0.997340 0.262534 O\n",
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{
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"created_at": "2022-09-04T14:35:59.541434Z",
"updated_at": "2022-09-04T14:35:59.541465Z",
"structure_string": "Mg2 P4 H24 O22\n1.0\n7.331107 -0.010252 -2.341945\n3.486888 8.467901 -0.703564\n-0.140597 0.161529 7.416320\nMg P H O\n2 4 24 22\ndirect\n0.781035 0.707396 0.645163 Mg\n0.218965 0.292604 0.354837 Mg\n0.903408 0.317009 0.601533 P\n0.096592 0.682992 0.398467 P\n0.575257 0.072224 0.755889 P\n0.424744 0.927776 0.244111 P\n0.200210 0.557095 0.822795 H\n0.799790 0.442905 0.177205 H\n0.521376 0.389091 0.863110 H\n0.478624 0.610909 0.136890 H\n0.896468 0.059723 0.265112 H\n0.103533 0.940277 0.734888 H\n0.919003 0.399067 0.030109 H\n0.027814 0.953256 0.784398 H\n0.972186 0.046744 0.215602 H\n0.386563 0.483784 0.662257 H\n0.080997 0.600933 0.969891 H\n0.613437 0.516216 0.337743 H\n0.568792 0.774375 0.883804 H\n0.431209 0.225625 0.116196 H\n0.072827 0.193106 0.894776 H\n0.671200 0.208701 0.526689 H\n0.328800 0.791299 0.473311 H\n0.265096 0.120445 0.686828 H\n-0.072827 0.806894 0.105225 H\n0.745966 0.128778 0.037982 H\n0.254034 0.871222 -0.037982 H\n0.574229 0.606448 0.818904 H\n0.425771 0.393552 0.181096 H\n0.734904 0.879555 0.313172 H\n0.935287 0.405065 0.166742 O\n0.500054 0.823856 0.427287 O\n0.064713 0.594935 0.833258 O\n0.353041 0.320944 0.164482 O\n0.646960 0.679056 0.835518 O\n0.369973 0.817156 0.073827 O\n0.630028 0.182844 0.926173 O\n0.605766 0.958407 0.220324 O\n0.394234 0.041593 0.779676 O\n0.499946 0.176144 0.572713 O\n0.952823 0.283519 0.826810 O\n0.753407 0.918983 0.786533 O\n0.212173 0.788072 0.506815 O\n0.787827 0.211928 0.493185 O\n0.047177 0.716481 0.173190 O\n0.903617 0.740614 0.445452 O\n0.096384 0.259386 0.554548 O\n0.226913 0.509387 0.441679 O\n0.773088 0.490613 0.558321 O\n0.441455 0.496472 0.801370 O\n0.246593 0.081017 0.213467 O\n0.558546 0.503529 0.198630 O\n",
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{
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