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{
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{
"id": "jvasp-112103",
"created_at": "2022-09-04T14:38:43.712763Z",
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"structure_string": "Sn1 H14 C8 O4\n1.0\n4.990890 0.008553 1.016105\n0.419588 6.040346 0.568295\n-0.051544 -0.185070 8.239165\nSn H C O\n1 14 8 4\ndirect\n0.607027 0.691043 0.708034 Sn\n0.239659 0.320751 0.025044 H\n0.851419 0.484850 0.937257 H\n0.734881 -0.021530 0.445718 H\n0.902980 0.036515 0.609147 H\n0.554696 0.124325 0.621113 H\n0.959251 0.326694 0.187681 H\n0.657954 0.286621 0.868506 H\n0.517978 0.138287 0.234932 H\n0.224552 0.173718 0.390226 H\n0.190162 0.581139 0.291121 H\n0.521117 0.539856 0.170608 H\n0.065237 0.890928 0.215802 H\n0.895331 0.006077 0.059707 H\n0.973123 0.360211 0.743562 H\n0.086475 0.001065 0.102542 C\n0.383254 0.483670 0.282388 C\n0.328915 0.240315 0.269467 C\n0.149491 0.232324 0.140863 C\n0.298871 0.891876 0.973509 C\n0.794090 0.417995 0.830697 C\n0.713478 -0.003453 0.578662 C\n0.498175 0.530171 0.430385 C\n0.329466 0.581888 0.565799 O\n0.545984 0.912842 0.962870 O\n0.221617 0.774233 0.867169 O\n0.746599 0.528438 0.427707 O\n",
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{
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"structure_string": "Cd1 H10 C7 O4\n1.0\n3.747689 -0.066036 -0.467047\n-0.771591 4.272036 -0.206411\n0.115831 0.025218 11.197997\nCd H C O\n1 10 7 4\ndirect\n0.596912 0.768067 0.800621 Cd\n0.848993 0.552612 0.398370 H\n0.969401 0.516498 0.173523 H\n0.432531 0.518078 0.219853 H\n0.254319 0.032181 0.330832 H\n0.795072 0.027529 0.282938 H\n0.897645 0.973121 0.071509 H\n0.352170 0.971858 0.116625 H\n0.654925 0.030322 0.492187 H\n0.108815 0.041734 0.548625 H\n0.303654 0.544727 0.451509 H\n0.869131 0.370875 0.636676 C\n0.913888 0.192061 0.522304 C\n0.037750 0.393390 0.420656 C\n0.059980 0.186905 0.308258 C\n0.163649 0.364189 0.198334 C\n0.163743 0.130676 0.092143 C\n0.272468 0.254492 0.974663 C\n0.477291 0.522215 0.974480 O\n0.634209 0.250171 0.703248 O\n0.053740 0.649114 0.664157 O\n0.166108 0.067734 0.879259 O\n",
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{
"id": "jvasp-112016",
"created_at": "2022-09-04T14:38:43.277370Z",
"updated_at": "2022-09-04T14:38:43.277394Z",
"structure_string": "H8 C16 S2 O4\n1.0\n3.637060 -0.047309 0.141287\n0.904978 8.721644 3.069959\n-0.021480 -0.104376 9.910657\nH C S O\n8 16 2 4\ndirect\n0.737283 0.871376 0.708352 H\n0.737281 0.371377 0.208352 H\n0.236706 0.099117 0.216940 H\n0.236707 0.599117 0.716940 H\n0.217585 0.255701 0.382916 H\n0.217586 0.755700 0.882917 H\n0.737972 0.712374 0.546955 H\n0.737970 0.212374 0.046955 H\n0.594273 0.333378 0.753166 C\n0.594274 0.833378 0.253166 C\n0.617472 0.330307 0.011631 C\n0.617473 0.830306 0.511631 C\n0.616028 0.418518 0.102855 C\n0.616029 0.918517 0.602855 C\n0.494847 0.397410 0.870911 C\n0.494848 0.897410 0.370911 C\n0.481151 0.071599 0.551322 C\n0.337666 0.549457 0.825576 C\n0.337666 0.049458 0.325576 C\n0.324584 0.635997 0.916341 C\n0.324584 0.135997 0.416341 C\n0.474308 0.682535 0.248065 C\n0.474307 0.182536 0.748065 C\n0.481151 0.571599 0.051322 C\n0.282753 0.056466 0.878809 S\n0.282754 0.556466 0.378809 S\n0.772922 0.910343 0.152210 O\n0.547931 0.180520 0.614695 O\n0.547931 0.680520 0.114695 O\n0.772921 0.410343 0.652211 O\n",
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{
"id": "jvasp-112072",
"created_at": "2022-09-04T14:38:43.739093Z",
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"structure_string": "H18 C24 N2 O2\n1.0\n3.824328 0.038724 0.019290\n1.388310 8.141284 0.511261\n-0.092391 0.072299 13.002538\nH C N O\n18 24 2 2\ndirect\n0.012954 0.005161 0.953674 H\n0.534607 0.233140 0.333097 H\n0.034606 0.233141 0.833097 H\n0.308181 0.445804 0.746139 H\n0.767507 0.720224 0.511959 H\n0.267505 0.720224 0.011959 H\n0.002527 0.221543 0.420300 H\n0.502527 0.221543 0.920301 H\n0.022523 0.938634 0.160420 H\n0.808181 0.445804 0.246139 H\n0.967947 0.059962 0.586441 H\n0.467947 0.059963 0.086441 H\n0.276131 0.651860 0.219662 H\n0.776131 0.651860 0.719662 H\n0.332221 0.608454 0.580403 H\n0.832220 0.608454 0.080403 H\n0.512955 0.005161 0.453674 H\n0.522523 0.938634 0.660420 H\n0.632666 0.242804 0.178289 C\n0.132666 0.242805 0.678289 C\n0.182773 0.928792 0.901904 C\n0.682774 0.928792 0.401904 C\n0.748656 0.489364 0.081482 C\n0.734650 0.397854 0.174691 C\n0.326783 0.767064 0.935115 C\n0.826784 0.767064 0.435115 C\n0.234650 0.397854 0.674691 C\n0.040526 0.667085 0.369065 C\n0.248656 0.489364 0.581483 C\n0.540525 0.667084 0.869065 C\n0.605481 0.730152 0.770157 C\n0.661758 0.425428 0.990020 C\n0.746305 0.994466 0.302714 C\n0.246304 0.994467 0.802715 C\n0.051284 0.179175 0.585652 C\n0.551284 0.179174 0.085652 C\n0.105481 0.730152 0.270157 C\n0.065876 0.270300 0.492409 C\n0.565875 0.270300 0.992410 C\n0.960867 0.891552 0.237101 C\n0.460867 0.891552 0.737101 C\n0.161759 0.425428 0.490020 C\n0.600231 0.158955 0.274322 N\n0.100230 0.158955 0.774322 N\n0.693236 0.502148 0.892532 O\n0.193237 0.502148 0.392532 O\n",
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{
"id": "jvasp-112042",
"created_at": "2022-09-04T14:38:43.745074Z",
"updated_at": "2022-09-04T14:38:43.745096Z",
"structure_string": "Sn2 H18 C18 N2 O8\n1.0\n6.223331 0.128707 1.397154\n1.878528 8.316528 1.655507\n0.127523 0.305817 9.423473\nSn H C N O\n2 18 18 2 8\ndirect\n0.757918 0.779280 0.524886 Sn\n0.257658 0.779474 0.024924 Sn\n0.742569 0.328001 0.189326 H\n0.891312 0.786259 0.928174 H\n0.822919 0.786563 0.124332 H\n0.516215 0.095845 -0.015038 H\n0.987699 0.517388 0.044496 H\n0.503772 0.719845 0.237135 H\n0.855504 0.970520 -0.006442 H\n0.870074 0.555083 0.757052 H\n0.610679 0.574210 0.114981 H\n0.242925 0.327920 0.689280 H\n0.488113 0.517249 0.544439 H\n0.323294 0.786259 0.624578 H\n0.355641 0.970204 0.493705 H\n0.004037 0.719574 0.737147 H\n0.391401 0.785883 0.428428 H\n0.369818 0.555316 0.257148 H\n0.016528 0.095640 0.484950 H\n0.110964 0.574022 0.614917 H\n0.430817 0.428244 0.933255 C\n0.915299 0.283842 0.141920 C\n0.910784 0.838503 0.018029 C\n0.003397 0.117488 0.162234 C\n0.346528 0.150862 0.031328 C\n0.051698 0.386618 0.064011 C\n0.273938 0.320512 0.011966 C\n0.859277 0.013312 0.264543 C\n0.461632 0.639759 0.179777 C\n0.774311 0.320339 0.511933 C\n0.552083 0.386478 0.563971 C\n0.415650 0.283733 0.641886 C\n0.503695 0.117373 0.662217 C\n0.846852 0.150684 0.531316 C\n0.931207 0.428053 0.433204 C\n0.961905 0.639546 0.679724 C\n0.410989 0.838194 0.518204 C\n0.359485 0.013271 0.764538 C\n0.213714 0.050274 0.101589 N\n0.714001 0.050119 0.601587 N\n0.468834 0.882886 0.843352 O\n0.834767 0.582759 0.400116 O\n0.155636 0.055714 0.779402 O\n0.632220 0.369108 0.901764 O\n0.968763 0.882882 0.343245 O\n0.655423 0.055703 0.279486 O\n0.132605 0.368903 0.401713 O\n0.334351 0.582940 0.900191 O\n",
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{
"id": "jvasp-112049",
"created_at": "2022-09-04T14:38:43.295719Z",
"updated_at": "2022-09-04T14:38:43.295744Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.186412 -0.190639 -0.182048\n-1.322724 4.234221 -0.273169\n0.182758 -0.174150 10.694502\nZn H C O\n1 10 7 4\ndirect\n0.126632 0.935526 0.182657 Zn\n0.596979 0.160430 0.526683 H\n0.403554 0.135173 0.769217 H\n0.835416 0.253222 0.819389 H\n0.958097 0.756385 0.710721 H\n0.532634 0.635566 0.654113 H\n0.341278 0.611479 0.887560 H\n0.785450 0.783318 0.920562 H\n0.760659 0.682320 0.430623 H\n0.163741 0.805907 0.505408 H\n0.011144 0.255753 0.593575 H\n0.084045 0.458221 0.349706 C\n0.956455 0.590625 0.465197 C\n0.820980 0.361945 0.565628 C\n0.734810 0.542108 0.680731 C\n0.632980 0.346501 0.793367 C\n0.573185 0.555127 0.906209 C\n0.538178 0.395411 0.026984 C\n0.745101 0.518445 0.120136 O\n0.288440 0.651366 0.282367 O\n0.982563 0.153770 0.325285 O\n0.291410 0.126185 0.028893 O\n",
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{
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"structure_string": "Sn1 H16 C9 O4\n1.0\n4.544526 -0.043054 -0.684890\n-1.669095 6.611836 -1.016979\n-0.122473 0.204683 8.622412\nSn H C O\n1 16 9 4\ndirect\n0.154599 0.358519 0.632703 Sn\n0.818172 0.748213 0.029185 H\n0.582789 0.689653 0.775402 H\n0.158887 0.984416 0.513957 H\n0.788166 0.025981 0.448680 H\n0.893342 0.969094 0.645792 H\n0.956276 0.907522 0.214557 H\n0.408633 0.733272 0.584496 H\n0.213291 0.744427 0.748821 H\n0.437576 0.774322 0.289195 H\n0.919756 0.632902 0.351656 H\n0.746175 0.438613 0.192372 H\n0.025335 0.236760 0.082148 H\n0.957936 0.049242 0.917301 H\n0.401218 0.930256 0.971922 H\n0.540888 0.086943 0.158184 H\n0.331174 0.600639 0.109496 H\n0.610121 -0.000890 0.061255 C\n0.840490 0.138545 0.988879 C\n0.696084 0.547569 0.281914 C\n0.528855 0.688292 0.200722 C\n0.720802 0.270292 0.878542 C\n0.527917 0.431460 0.391784 C\n0.367927 0.673179 0.692732 C\n0.973828 0.043304 0.550143 C\n0.745919 0.834760 0.125811 C\n0.674483 0.386207 0.517486 O\n0.917736 0.405489 0.833971 O\n0.435378 0.241589 0.832770 O\n0.238684 0.387794 0.366793 O\n",
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{
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"structure_string": "Zn1 H10 C7 O4\n1.0\n3.989143 0.216549 0.407129\n1.312282 4.259507 0.465220\n-0.531755 0.394245 11.192493\nZn H C O\n1 10 7 4\ndirect\n0.298496 0.631766 0.815942 Zn\n0.564194 0.475964 0.434829 H\n0.593660 0.549135 0.202253 H\n0.062823 0.413892 0.203693 H\n0.080455 0.893739 0.320150 H\n0.612781 0.020058 0.318085 H\n0.608072 0.104154 0.085387 H\n0.081928 0.943875 0.092338 H\n0.622506 0.923531 0.541749 H\n0.083076 0.831953 0.552157 H\n0.031701 0.362623 0.435144 H\n0.755514 0.179772 0.663744 C\n0.828316 0.032367 0.546429 C\n0.813071 0.267926 0.433919 C\n0.836513 0.108711 0.319124 C\n0.834101 0.331668 0.204165 C\n0.848153 0.165547 0.090828 C\n0.871851 0.381432 0.978557 C\n0.167182 0.305814 0.921689 O\n0.913794 0.030099 0.759820 O\n0.513213 0.458499 0.663569 O\n0.605051 0.635099 0.947893 O\n",
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{
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"structure_string": "V6 O7 F5\n1.0\n4.630895 -0.018076 0.042224\n0.077177 5.508693 0.399817\n-0.000902 0.075534 7.612724\nV O F\n6 7 5\ndirect\n0.521145 0.167508 0.333954 V\n0.463312 0.478021 0.982177 V\n0.529764 0.819745 0.663608 V\n0.996995 0.685200 0.320222 V\n0.963713 0.343055 0.676594 V\n0.015314 0.008015 0.023073 V\n0.205269 0.699273 0.096532 O\n0.302127 0.203979 0.107180 O\n0.295995 0.529850 0.760959 O\n0.801566 0.975339 0.237476 O\n0.797079 0.289900 0.905121 O\n0.807008 0.630262 0.556102 O\n0.694013 0.130034 0.570049 O\n0.200924 0.028401 0.772883 F\n0.709751 0.793322 0.902320 F\n0.698351 0.475652 0.226232 F\n0.302306 0.871188 0.434730 F\n0.195372 0.371238 0.430780 F\n",
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{
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"volume_molar": 4.760945833486811,
"formula_full": "Zn1 H16 C10 O4",
"formula_reduced": "ZnH16(C5O2)2",
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},
{
"id": "jvasp-112043",
"created_at": "2022-09-04T14:38:43.383871Z",
"updated_at": "2022-09-04T14:38:43.383896Z",
"structure_string": "Sn1 H22 C12 O6\n1.0\n5.084717 0.105081 -0.433346\n0.214683 6.243026 0.968398\n-1.254071 0.045518 11.396652\nSn H C O\n1 22 12 6\ndirect\n0.677309 0.594035 0.091253 Sn\n0.111154 0.854968 0.413691 H\n0.116434 0.584844 0.229476 H\n0.155945 0.987338 0.540407 H\n0.516584 0.193806 0.461485 H\n0.192950 0.249043 0.368871 H\n0.299036 0.003191 0.234672 H\n0.627931 0.935721 0.321737 H\n0.134810 0.025085 0.724080 H\n-0.166031 0.175228 0.649833 H\n0.316151 0.330952 0.590398 H\n0.942401 0.580180 0.936294 H\n0.602691 0.545065 0.711929 H\n0.341501 0.734370 0.708268 H\n0.140606 0.208926 0.973773 H\n0.935595 0.029082 0.036161 H\n0.692608 0.192174 0.840905 H\n0.771448 0.921007 0.830387 H\n0.307843 0.330070 0.816503 H\n-0.000929 0.480309 0.767318 H\n0.043498 0.526345 0.557916 H\n0.667124 0.849847 0.572922 H\n0.547988 0.659052 0.481989 H\n0.857584 0.075643 0.840220 C\n0.488751 0.763737 0.542841 C\n0.130621 0.359709 0.742552 C\n0.419749 0.627118 0.653407 C\n0.048083 0.057960 0.962824 C\n0.220049 0.457699 0.627367 C\n0.357735 0.124051 0.402380 C\n0.464665 0.062752 0.295018 C\n0.260349 0.929677 0.474563 C\n0.560493 0.249188 0.222495 C\n0.266004 0.880560 0.992790 C\n-0.010884 0.152248 0.733240 C\n0.412475 0.431795 0.193478 O\n0.761638 0.530680 0.939585 O\n0.963942 0.692835 0.210420 O\n0.242320 0.696515 0.961901 O\n0.490450 0.911371 0.061845 O\n0.778415 0.244114 0.185287 O\n",
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],
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"density": 1.7684032093635584,
"density_atomic": 0.11459885331121891,
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"volume_molar": 5.254974710475963,
"formula_full": "Sn1 H22 C12 O6",
"formula_reduced": "SnH22(C2O)6",
"formula_anonymous": "AB6C12D22",
"energy_above_hull": 4.545990309756098,
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{
"id": "jvasp-112044",
"created_at": "2022-09-04T14:38:43.402018Z",
"updated_at": "2022-09-04T14:38:43.402048Z",
"structure_string": "Ti1 H18 C11 O4\n1.0\n5.850948 -0.058875 -1.646690\n-0.843690 6.638838 0.019932\n-0.307167 -0.105665 7.862661\nTi H C O\n1 18 11 4\ndirect\n-0.045691 0.508259 0.090264 Ti\n0.593274 0.013455 0.260629 H\n0.039491 0.052734 0.533159 H\n0.593279 0.724360 -0.035360 H\n0.822804 0.829965 0.872504 H\n0.298727 0.073360 0.876936 H\n0.202398 0.287083 0.765854 H\n0.109489 0.184861 0.251642 H\n0.461022 0.415965 0.472420 H\n0.305171 0.122381 0.492182 H\n0.330021 0.289837 0.151742 H\n0.166912 0.739189 0.670253 H\n0.456223 0.819568 0.671537 H\n0.710844 0.786053 0.324328 H\n0.650544 -0.063237 0.486889 H\n0.060477 0.140690 0.016321 H\n0.843393 0.897459 0.100553 H\n0.667629 0.254687 0.466643 H\n0.759102 0.515911 0.506415 H\n0.228679 0.049512 0.588763 C\n0.317824 0.171141 0.769240 C\n0.642434 0.390175 0.533471 C\n0.589187 0.883826 0.345785 C\n0.271739 0.825821 0.596504 C\n0.701588 0.375224 0.731337 C\n0.215502 0.730118 0.412316 C\n0.562545 0.283028 0.831682 C\n0.144028 0.245234 0.131799 C\n0.778965 0.781718 0.991964 C\n0.350353 0.768006 0.298112 C\n0.017141 0.604597 0.339311 O\n0.255279 0.681262 0.135388 O\n0.901988 0.476133 0.830618 O\n0.656859 0.324905 0.005927 O\n",
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"volume_molar": 5.340763603676446,
"formula_full": "Ti1 H18 C11 O4",
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}