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{
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{
"id": "jvasp-103792",
"created_at": "2022-09-04T14:37:01.824361Z",
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"structure_string": "H14 C12 S2 N2\n1.0\n4.442827 -0.078137 -0.890871\n-2.365879 6.720448 -0.666579\n0.015813 0.079374 9.619783\nH C S N\n14 12 2 2\ndirect\n0.227916 0.687672 0.558649 H\n0.980856 0.337806 0.026284 H\n0.980859 0.837807 0.526285 H\n0.421953 0.347054 0.314906 H\n0.421954 0.847055 0.814907 H\n0.539198 0.117818 0.665102 H\n0.610898 0.481600 0.617433 H\n0.539197 0.617817 0.165101 H\n0.246971 0.314676 0.789525 H\n0.246973 0.814677 0.289526 H\n0.185344 0.499527 0.285624 H\n0.185344 -0.000472 0.785625 H\n0.227916 0.187670 0.058648 H\n0.610898 0.981600 0.117434 H\n0.585659 0.537133 0.965995 C\n0.200905 0.330007 0.095360 C\n0.200904 0.830007 0.595360 C\n0.189872 0.348475 0.253657 C\n0.189870 0.848474 0.753657 C\n0.585662 0.037134 0.465996 C\n0.665242 0.035107 0.232164 C\n0.923651 0.200441 0.299356 C\n0.470637 0.440699 0.825730 C\n0.470637 0.940699 0.325731 C\n0.665244 0.535109 0.732164 C\n0.923651 0.700442 0.799356 C\n0.933540 0.243054 0.482106 S\n0.933539 0.743054 0.982105 S\n0.487782 0.995366 0.590015 N\n0.487780 0.495365 0.090015 N\n",
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{
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"structure_string": "Li7 Sb1 O6\n1.0\n5.359125 0.007651 0.001208\n2.630644 4.755549 0.006616\n2.526923 1.582835 5.027687\nLi Sb O\n7 1 6\ndirect\n0.102355 0.740244 0.623675 Li\n0.477500 0.146997 0.616781 Li\n0.352797 0.348462 0.987758 Li\n0.612646 0.635651 0.060753 Li\n0.496409 0.899838 0.370356 Li\n0.914018 0.240101 0.352795 Li\n0.801501 0.500231 0.619272 Li\n0.004690 0.986335 0.005748 Sb\n0.091458 0.363919 0.790760 O\n0.233085 0.912704 0.241674 O\n0.628335 0.218957 0.232804 O\n0.385709 0.763498 0.766463 O\n0.783768 0.100482 0.741342 O\n0.886608 0.631582 0.232531 O\n",
"nsites": 14,
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],
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"density_atomic": 0.10940332954570724,
"volume": 127.96685492237225,
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"formula_full": "Li7 Sb1 O6",
"formula_reduced": "Li7SbO6",
"formula_anonymous": "AB6C7",
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"spacegroup": 1
},
{
"id": "jvasp-103904",
"created_at": "2022-09-04T14:37:01.274159Z",
"updated_at": "2022-09-04T14:37:01.274185Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.430100 0.152223 0.614198\n1.437694 4.288580 1.272827\n0.276481 0.179445 6.525107\nZn H C O\n1 4 4 4\ndirect\n0.433193 0.790289 0.262409 Zn\n0.162346 0.050322 0.844826 H\n0.255712 0.375467 0.663625 H\n0.623790 0.694044 0.710133 H\n0.884045 0.633807 0.901910 H\n0.991962 0.200216 0.533577 C\n0.059601 0.275999 0.726019 C\n0.785420 0.508234 0.829774 C\n0.578021 0.357753 0.006137 C\n0.183605 0.929312 0.505143 O\n0.776325 0.386618 0.408300 O\n0.345036 0.529327 0.108213 O\n0.641840 0.058666 0.043828 O\n",
"nsites": 13,
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"elements": [
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],
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"formula_full": "Zn1 H4 C4 O4",
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{
"id": "jvasp-54768",
"created_at": "2022-09-04T14:37:01.379537Z",
"updated_at": "2022-09-04T14:37:01.379559Z",
"structure_string": "U3 H2 O10\n1.0\n5.486344 -0.036988 -0.008269\n1.642984 5.596369 -0.068298\n2.214730 1.385985 6.825973\nU H O\n3 2 10\ndirect\n0.989929 -0.004406 0.002304 U\n0.543578 0.434577 0.749410 U\n0.434504 0.558668 0.259374 U\n0.897709 0.275184 0.408504 H\n-0.005702 0.660915 0.621964 H\n0.884952 0.076416 0.763152 O\n0.092241 0.914655 0.242659 O\n0.702876 0.315769 0.449620 O\n0.306041 0.638173 0.565658 O\n0.293475 0.676862 0.959395 O\n0.691979 0.317523 0.038654 O\n0.678911 0.769619 0.151559 O\n0.299075 0.216637 0.864967 O\n0.803983 0.643252 0.657574 O\n0.207516 0.351510 0.342527 O\n",
"nsites": 15,
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{
"id": "jvasp-101939",
"created_at": "2022-09-04T14:37:01.633934Z",
"updated_at": "2022-09-04T14:37:01.633948Z",
"structure_string": "Hf1 H6 C5 O4\n1.0\n3.472598 -0.009752 0.388245\n1.503321 3.747431 0.588439\n0.056568 -0.003153 8.995795\nHf H C O\n1 6 5 4\ndirect\n0.073784 0.964840 0.328720 Hf\n0.559114 0.097983 0.909124 H\n0.904478 0.301623 0.913911 H\n0.883854 0.576826 0.602915 H\n0.824755 0.170005 0.659687 H\n0.067422 0.655324 0.771702 H\n0.401218 0.877368 0.776606 H\n0.455938 0.490780 0.483289 C\n0.652566 0.455537 0.630849 C\n0.398380 0.458459 0.068679 C\n0.393791 0.612770 0.773072 C\n0.571122 0.360901 0.912994 C\n0.743125 0.566211 0.345389 O\n0.478827 0.143392 0.461104 O\n0.199520 0.774386 0.096129 O\n0.479177 0.197734 0.175621 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.13661315402528246,
"volume": 117.11902938013526,
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"formula_full": "Hf1 H6 C5 O4",
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{
"id": "jvasp-103900",
"created_at": "2022-09-04T14:37:01.870945Z",
"updated_at": "2022-09-04T14:37:01.870981Z",
"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n5.032582 -0.030513 0.212828\n0.800615 6.453481 1.987840\n0.146263 -0.043028 9.148401\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.002348 0.682355 0.914988 Al\n0.771364 0.365385 0.380037 H\n0.486947 0.597098 0.490371 H\n0.649524 0.410852 0.644520 H\n0.226415 0.222171 0.697692 H\n0.075821 0.416045 0.544958 H\n0.731122 0.809320 0.248900 H\n0.448187 0.946493 0.310883 H\n0.440462 0.317646 0.366156 H\n0.866636 0.787577 0.490466 H\n0.810886 0.056488 0.621977 H\n0.497728 0.995354 0.580378 H\n0.361676 0.090729 0.017187 H\n0.579631 0.273539 0.908113 H\n0.612686 0.283573 0.163360 H\n0.914072 0.151747 0.117517 H\n0.013567 0.008431 0.383307 H\n0.569787 0.125321 0.996165 C\n0.699679 0.138678 0.141957 C\n0.675879 0.070418 0.527794 C\n0.819145 0.949415 0.421966 C\n0.663395 0.952086 0.280916 C\n0.502584 0.432647 0.555427 C\n0.598324 0.300635 0.448229 C\n0.135634 0.510006 0.738713 C\n0.728697 0.961171 0.940695 C\n0.230746 0.385546 0.631800 C\n0.145444 0.530825 0.139300 Cl\n0.251673 0.663395 0.752094 O\n0.980462 0.968756 0.901166 O\n0.639517 0.791201 0.940744 O\n0.929669 0.469955 0.828617 O\n",
"nsites": 32,
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"elements": [
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"formula_full": "Al1 H16 C10 Cl1 O4",
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},
{
"id": "jvasp-103898",
"created_at": "2022-09-04T14:37:02.015206Z",
"updated_at": "2022-09-04T14:37:02.015223Z",
"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.757365 -0.013961 0.833531\n0.641731 6.436852 2.552180\n0.043223 -0.203279 9.248469\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.143802 0.746251 0.902399 Al\n0.349397 0.276375 0.390406 H\n0.502815 0.512411 0.495959 H\n0.532435 0.319064 0.676522 H\n-0.008337 0.299158 0.707497 H\n0.982992 0.524957 0.542660 H\n0.824079 0.201320 0.174403 H\n0.926281 0.951417 0.163428 H\n0.301984 0.084134 0.574583 H\n0.638808 0.836929 0.456684 H\n0.872384 0.243181 0.411572 H\n0.812642 0.048030 0.593593 H\n0.241290 0.169215 0.980086 H\n0.572670 0.272219 0.955398 H\n0.421579 0.875493 0.220928 H\n0.315029 0.123813 0.234569 H\n0.001376 0.875271 0.414049 H\n0.462594 0.131299 0.000795 C\n0.478863 0.035143 0.178758 C\n0.739033 0.117604 0.478715 C\n0.788168 0.954553 0.397500 C\n0.768229 0.040960 0.221530 C\n0.407880 0.374745 0.578615 C\n0.432626 0.208810 0.502205 C\n0.090804 0.562942 0.742392 C\n0.601587 0.983329 0.918768 C\n0.102316 0.435801 0.639897 C\n0.175300 0.561151 0.141909 Cl\n0.274941 0.695094 0.714141 O\n0.875399 0.959750 0.897593 O\n0.460534 0.882262 0.872217 O\n0.916846 0.545714 0.866384 O\n",
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],
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"density": 1.5281619973872167,
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{
"id": "jvasp-101967",
"created_at": "2022-09-04T14:37:02.135688Z",
"updated_at": "2022-09-04T14:37:02.135697Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n4.007552 0.063583 0.101066\n1.006004 4.204570 0.045652\n-0.271822 0.023092 16.853480\nCd H C O\n1 20 12 4\ndirect\n0.325071 0.953537 0.857146 Cd\n0.702700 0.693036 0.514784 H\n0.828862 0.165146 0.588874 H\n0.426208 0.782179 0.015445 H\n0.202924 0.345056 0.145520 H\n0.794153 0.369845 0.188163 H\n0.436286 0.264405 0.293435 H\n0.011189 0.317018 0.329097 H\n0.643390 0.208542 0.440006 H\n0.212828 0.272659 0.472757 H\n0.587566 0.389172 0.053666 H\n0.391008 0.242222 0.617683 H\n0.979097 0.899116 0.086149 H\n0.584558 0.926383 0.134986 H\n0.266209 0.808873 0.227851 H\n0.844131 0.859093 0.264638 H\n0.494719 0.744284 0.370215 H\n0.065696 0.807407 0.403713 H\n0.899557 0.640848 0.662882 H\n0.451032 0.752224 0.685207 H\n0.268159 0.768486 0.545032 H\n0.905097 0.532294 0.965606 C\n0.659094 0.608520 0.035427 C\n0.803509 0.755108 0.106879 C\n0.974187 0.514747 0.170420 C\n0.072728 0.676181 0.243965 C\n0.206210 0.448178 0.312848 C\n0.598990 0.359057 0.602445 C\n0.413693 0.397855 0.457012 C\n0.495873 0.573905 0.529733 C\n0.671536 0.547502 0.674527 C\n0.738808 0.341103 0.748424 C\n0.294534 0.618373 0.385974 C\n0.135780 0.273529 0.965528 O\n0.528266 0.407541 0.807374 O\n-0.002055 0.101283 0.747872 O\n0.871201 0.743985 0.909429 O\n",
"nsites": 37,
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"elements": [
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"formula_full": "Cd1 H20 C12 O4",
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},
{
"id": "jvasp-103963",
"created_at": "2022-09-04T14:37:02.118690Z",
"updated_at": "2022-09-04T14:37:02.118700Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.971338 -0.071611 -0.137775\n-0.925572 4.202753 -0.892935\n0.046874 0.029154 8.326286\nCd H C O\n1 6 5 4\ndirect\n0.576457 0.493157 0.765801 Cd\n0.426432 0.130600 0.426401 H\n0.257002 0.718988 0.338911 H\n0.867769 0.239139 0.319010 H\n0.064805 0.337351 0.073594 H\n0.772447 0.849159 0.193945 H\n0.449973 0.342420 0.182671 H\n0.985979 0.921381 0.537489 C\n0.188470 0.946041 0.386991 C\n0.984282 0.048851 0.255222 C\n0.202442 0.185046 0.126411 C\n0.278322 0.956889 0.978909 C\n0.039751 0.166095 0.656824 O\n0.762766 0.662981 0.536610 O\n0.097107 0.670217 0.936692 O\n0.532635 0.051365 0.895815 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.11547704094253115,
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"formula_full": "Cd1 H6 C5 O4",
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{
"id": "jvasp-104133",
"created_at": "2022-09-04T14:37:02.192136Z",
"updated_at": "2022-09-04T14:37:02.192163Z",
"structure_string": "H12 C18 S4 O2\n1.0\n4.556067 0.012041 0.372616\n0.798842 7.763498 1.313354\n0.016269 0.141981 11.413045\nH C S O\n12 18 4 2\ndirect\n0.585830 0.047370 0.939973 H\n0.861249 0.930443 0.372976 H\n0.332493 0.995193 0.639146 H\n0.831976 0.995567 0.138952 H\n0.814610 0.537123 0.259319 H\n0.315183 0.537176 0.759568 H\n0.361864 0.930625 0.873209 H\n0.983928 0.236054 0.955781 H\n0.418864 0.800962 0.185455 H\n0.919493 0.801006 0.685620 H\n0.085029 0.047032 0.439960 H\n0.483911 0.235526 0.455791 H\n0.098995 0.103174 0.247883 C\n0.079326 0.979696 0.363781 C\n0.579951 0.979885 0.863881 C\n0.744029 0.325701 0.577267 C\n0.244107 0.325819 0.077429 C\n0.319396 0.830156 0.369803 C\n0.820003 0.830333 0.869942 C\n0.599406 0.103193 0.747899 C\n0.684932 0.580574 0.438633 C\n0.464498 0.755291 0.278554 C\n0.558666 0.219900 0.545368 C\n0.058608 0.220217 0.045384 C\n0.965109 0.755395 0.778727 C\n0.477789 0.092840 0.643734 C\n0.977448 0.093077 0.143652 C\n0.675115 0.612366 0.317356 C\n0.175690 0.612471 0.817574 C\n0.185445 0.580749 0.938853 C\n0.940378 0.724493 0.007030 S\n0.439844 0.724253 0.506868 S\n0.313830 0.274736 0.227315 S\n0.814014 0.274879 0.727136 S\n0.375548 0.460383 0.006410 O\n0.875227 0.460243 0.506117 O\n",
"nsites": 36,
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"elements": [
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],
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"volume_molar": 6.736887058522511,
"formula_full": "H12 C18 S4 O2",
"formula_reduced": "H6C9S2O",
"formula_anonymous": "AB2C6D9",
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"spacegroup": 1
},
{
"id": "jvasp-104135",
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{
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}