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{
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{
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"structure_string": "Sn1 H10 C6 O6\n1.0\n4.876555 -0.044580 1.051379\n0.176154 5.295751 0.871082\n0.153592 -0.258331 8.275980\nSn H C O\n1 10 6 6\ndirect\n0.603698 0.697685 0.697275 Sn\n0.880299 0.032965 0.043654 H\n0.007345 0.850924 0.202065 H\n0.607942 0.515328 0.170246 H\n0.268076 0.603824 0.269531 H\n0.199007 0.140305 0.401620 H\n0.503040 0.070118 0.252629 H\n0.970963 0.343850 0.196190 H\n0.774135 0.136153 0.658696 H\n0.634376 0.295430 0.890874 H\n0.262169 0.351684 0.032954 H\n0.065325 0.995820 0.093709 C\n0.439179 0.469242 0.279394 C\n0.330268 0.206033 0.279277 C\n0.277607 0.884845 0.960909 C\n0.522656 0.525503 0.432828 C\n0.156448 0.234250 0.146428 C\n0.332285 0.550725 0.566066 O\n0.756294 0.017889 0.579227 O\n0.765965 0.382548 0.796966 O\n0.535530 0.902777 0.947067 O\n0.198152 0.768625 0.853263 O\n0.768735 0.573386 0.435362 O\n",
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{
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"structure_string": "Sn1 H8 C5 O6\n1.0\n5.029785 0.000061 0.388491\n0.207405 4.919434 0.533960\n0.111582 -0.090543 7.298897\nSn H C O\n1 8 5 6\ndirect\n0.200526 0.988272 0.238901 Sn\n0.559308 0.853612 0.857912 H\n0.434314 0.585852 0.752758 H\n0.957584 0.433574 0.904803 H\n0.977931 0.712303 0.739360 H\n0.701462 0.218529 0.639156 H\n0.048728 0.191955 0.648174 H\n0.826456 0.044830 0.038945 H\n0.572899 0.913380 0.441467 H\n0.574373 0.633887 0.850887 C\n0.862177 0.533902 0.786340 C\n0.920894 0.478431 0.440952 C\n0.483806 0.494586 0.036948 C\n0.879679 0.340098 0.633941 C\n0.476832 0.233140 0.048932 O\n0.003435 0.954500 0.021555 O\n0.398616 0.010068 0.458594 O\n0.959769 0.340661 0.300601 O\n0.915874 0.739240 0.420100 O\n0.425704 0.622752 0.179657 O\n",
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"structure_string": "Ti1 H12 C7 O4\n1.0\n4.763325 -0.089642 0.226653\n1.468425 5.974103 1.000355\n-0.060241 0.244572 7.321376\nTi H C O\n1 12 7 4\ndirect\n0.918022 0.249270 0.227665 Ti\n0.653174 0.557682 0.779890 H\n0.021997 0.864471 0.115001 H\n0.018034 0.772025 0.774012 H\n0.157256 0.738236 0.554671 H\n0.811257 0.080787 0.946889 H\n0.423832 0.400630 0.710116 H\n0.162198 0.104441 0.707498 H\n0.635174 0.922399 0.129563 H\n0.950953 0.605401 0.341370 H\n0.906223 0.410877 0.549855 H\n0.596124 0.573220 0.414292 H\n0.507792 0.943369 0.783356 H\n0.431220 0.536309 0.785187 C\n0.217900 0.753135 0.693571 C\n0.338251 0.966337 0.679762 C\n0.357367 0.453092 0.983814 C\n0.822171 0.486358 0.409463 C\n0.822113 0.996435 0.094287 C\n0.449454 0.048197 0.488512 C\n0.698462 0.080430 0.464907 O\n0.531987 0.431732 0.114476 O\n0.265673 0.090413 0.351307 O\n0.108102 0.404365 0.012538 O\n",
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"structure_string": "Ti1 H12 C7 O4\n1.0\n4.779045 -0.081388 0.619585\n0.025747 5.721700 1.116901\n-0.091476 0.196992 7.896530\nTi H C O\n1 12 7 4\ndirect\n0.958172 0.780676 0.771630 Ti\n0.277888 0.557771 0.537795 H\n-0.055330 0.418033 0.619649 H\n0.031214 0.923988 0.051228 H\n-0.026715 0.180004 0.885298 H\n0.317929 0.062256 0.897458 H\n0.967078 0.680908 0.449352 H\n0.717404 0.329947 0.382239 H\n0.346684 0.003231 0.250340 H\n0.638075 0.128993 0.107684 H\n0.321668 0.493816 0.255226 H\n0.103918 0.340933 0.151056 H\n0.853971 0.058279 0.359898 H\n0.322091 0.380309 0.160067 C\n0.490765 0.154878 0.218237 C\n0.655924 0.151604 0.373318 C\n0.503712 0.034249 0.548345 C\n0.054183 0.588211 0.567984 C\n0.095064 0.018790 0.915388 C\n0.439626 0.524815 0.984759 C\n0.705078 0.570812 0.958560 O\n0.661482 0.957910 0.672255 O\n0.244511 0.009051 0.570086 O\n0.281048 0.594407 0.868612 O\n",
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"structure_string": "Ti1 H22 C12 O4\n1.0\n4.918283 -0.125004 0.828402\n-0.471792 6.851110 1.955817\n-0.078281 0.012055 10.151205\nTi H C O\n1 22 12 4\ndirect\n0.587903 0.299680 0.119022 Ti\n0.047185 0.794705 0.508540 H\n0.268889 0.188402 0.373527 H\n0.398257 0.979666 0.323398 H\n0.278394 0.544909 0.977175 H\n0.413979 0.390483 0.874290 H\n0.912460 0.607741 0.662953 H\n0.127706 0.098896 0.247647 H\n0.632938 0.460431 0.515607 H\n-0.010741 0.443734 0.483260 H\n0.062711 0.706421 0.270570 H\n0.630083 0.589116 0.890443 H\n0.632188 0.165855 0.749030 H\n0.730050 0.786475 0.306624 H\n0.104041 0.109946 0.736358 H\n0.044317 0.860452 0.746181 H\n0.817527 0.775770 0.987769 H\n0.141388 0.908486 0.972142 H\n0.514656 0.813378 0.488381 H\n0.484922 0.089360 0.560914 H\n0.839878 0.088202 0.516984 H\n0.521164 0.915457 0.814392 H\n0.464385 0.712452 0.669167 H\n0.937776 0.917860 0.943784 C\n0.680545 0.020193 0.739620 C\n0.957930 -0.020586 0.783506 C\n0.613554 0.801616 0.579230 C\n0.659089 0.009800 0.592644 C\n0.848078 0.658603 0.318389 C\n0.795223 0.061020 0.006241 C\n0.867989 0.690270 0.561026 C\n0.737136 0.529613 0.242613 C\n0.313796 0.120642 0.288634 C\n0.460070 0.476787 0.943694 C\n0.831962 0.547647 0.474603 C\n0.879488 0.395280 0.210985 O\n0.928701 0.215293 0.015259 O\n0.538260 0.041377 0.052043 O\n0.502218 0.540394 0.207204 O\n",
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"structure_string": "Al1 H6 C5 Cl1 O4\n1.0\n4.677305 -0.025715 1.238956\n0.260252 5.906839 0.338095\n-0.034912 -0.213391 6.762421\nAl H C Cl O\n1 6 5 1 4\ndirect\n0.074651 0.687940 0.440232 Al\n0.517413 0.267184 0.574967 H\n0.802016 0.101539 0.634754 H\n0.423508 0.893664 0.908390 H\n0.157274 0.076371 0.844546 H\n0.512761 0.399437 0.898937 H\n0.619861 0.194485 0.056191 H\n0.576338 0.101072 0.632849 C\n0.382232 0.064052 0.850288 C\n0.534609 0.928245 0.488041 C\n0.194312 0.324403 0.159880 C\n0.441672 0.246623 0.988212 C\n0.015944 0.555692 0.743212 Cl\n0.728632 0.778429 0.409177 O\n0.252055 0.515001 0.241203 O\n0.967859 0.229558 0.220320 O\n0.288799 0.926134 0.448217 O\n",
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"structure_string": "Zn1 H4 C4 O4\n1.0\n4.029751 0.082129 -0.016313\n0.697688 4.746522 0.108260\n-0.082229 0.141040 6.760412\nZn H C O\n1 4 4 4\ndirect\n0.765733 0.013833 0.733807 Zn\n0.302550 0.032122 0.147573 H\n0.896329 0.014763 0.236826 H\n0.225911 0.548398 0.223347 H\n0.818346 0.534459 0.305503 H\n0.265353 0.064757 0.457265 C\n0.111050 0.124049 0.251715 C\n0.008691 0.439622 0.202660 C\n0.881534 0.515475 0.991695 C\n0.173791 0.877481 0.575302 O\n0.501507 0.198837 0.505127 O\n0.728620 0.772760 0.963526 O\n-0.061001 0.342906 0.855466 O\n",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.682964 -0.019491 -0.233269\n-2.103461 4.051500 -0.728722\n0.056028 -0.048444 10.005630\nZn H C O\n1 10 7 4\ndirect\n0.277563 0.628730 0.812035 Zn\n0.956718 0.381871 0.490633 H\n0.772545 -0.071322 0.277567 H\n0.610064 0.138376 0.193645 H\n0.164732 0.629741 0.226138 H\n0.322398 0.412968 0.307321 H\n0.725165 0.712041 0.040420 H\n0.144445 0.980711 0.092405 H\n0.511906 0.833450 0.534148 H\n0.402505 0.074841 0.442366 H\n0.817360 0.615657 0.410816 H\n0.240795 0.042441 0.637110 C\n0.314066 0.888693 0.506076 C\n0.026118 0.569693 0.427583 C\n0.104117 0.443347 0.290013 C\n0.830367 0.113144 0.212807 C\n0.906832 0.970978 0.076324 C\n0.913578 0.163762 0.967345 C\n0.672969 0.067903 0.877258 O\n0.089923 -0.134624 0.720794 O\n0.332341 0.353267 0.655227 O\n0.172486 0.435641 0.972981 O\n",
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"density": 1.9611631651558112,
"density_atomic": 0.116222834151898,
"volume": 189.29154636899486,
"volume_molar": 5.181546985964336,
"formula_full": "Zn1 H10 C7 O4",
"formula_reduced": "ZnH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.3670602,
"spacegroup": 1
},
{
"id": "jvasp-112085",
"created_at": "2022-09-04T14:38:41.429359Z",
"updated_at": "2022-09-04T14:38:41.429392Z",
"structure_string": "Al1 H8 C5 Cl1 O5\n1.0\n5.254432 -0.126352 0.507822\n1.429944 5.227233 0.911337\n-0.281040 -0.172319 7.178374\nAl H C Cl O\n1 8 5 1 5\ndirect\n0.179051 0.679716 0.395673 Al\n0.568277 0.210868 0.601001 H\n0.757903 0.915518 0.696508 H\n0.466526 0.885905 0.966474 H\n0.201514 0.108920 0.852321 H\n0.459203 0.446566 0.848193 H\n0.682051 0.237797 0.001625 H\n0.742661 0.954463 0.302948 H\n0.975797 0.109464 0.222570 H\n0.554057 0.028992 0.679238 C\n0.413671 0.063479 0.870677 C\n0.291073 0.376209 0.110822 C\n0.425581 0.901756 0.555088 C\n0.479541 0.280233 0.955866 C\n0.945423 0.433678 0.542956 Cl\n0.271493 0.760981 0.623369 O\n0.378703 0.506352 0.223618 O\n0.063219 0.348767 0.123360 O\n0.455462 0.920566 0.375616 O\n0.936125 0.942845 0.279771 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Cl-H-O",
"density": 1.748666101736721,
"density_atomic": 0.10003120876780205,
"volume": 199.93760193806216,
"volume_molar": 6.020261910439296,
"formula_full": "Al1 H8 C5 Cl1 O5",
"formula_reduced": "AlH8C5ClO5",
"formula_anonymous": "ABC5D5E8",
"energy_above_hull": 4.039540718375,
"spacegroup": 1
}
]
}