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{
"id": "jvasp-51725",
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"updated_at": "2022-09-04T14:37:28.035431Z",
"structure_string": "Zn2 H4 S2 O10\n1.0\n3.028988 3.870270 -1.596220\n-3.028988 3.870270 1.596220\n0.068843 0.000000 7.578463\nZn H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.423663 0.154180 0.794690 H\n0.154179 0.423664 0.705309 H\n0.576336 0.845821 0.205309 H\n0.845820 0.576337 0.294691 H\n0.841608 0.841608 0.750000 S\n0.158392 0.158392 0.250000 S\n0.381212 0.161878 0.161394 O\n0.161878 0.381212 0.338606 O\n0.618787 0.838123 0.838606 O\n0.838122 0.618788 0.661394 O\n0.117931 0.781151 0.905101 O\n0.882069 0.218850 0.094899 O\n0.781150 0.117932 0.594899 O\n0.363335 0.363335 0.750000 O\n0.218849 0.882069 0.405101 O\n0.636665 0.636665 0.250000 O\n",
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{
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],
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{
"id": "jvasp-33028",
"created_at": "2022-09-04T14:37:32.497883Z",
"updated_at": "2022-09-04T14:37:32.497905Z",
"structure_string": "Zn1 H8 N4 Cl2\n1.0\n4.320118 3.963358 -1.230077\n-4.320118 3.963358 1.230077\n-0.021841 0.000000 4.138302\nZn H N Cl\n1 8 4 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.003350 0.323952 0.452048 H\n0.676048 0.996651 0.452048 H\n0.996651 0.676048 0.547952 H\n0.323952 0.003350 0.547952 H\n0.255375 0.364030 0.709244 H\n0.635970 0.744625 0.709244 H\n0.744625 0.635970 0.290756 H\n0.364030 0.255375 0.290756 H\n0.139975 0.242898 0.606578 N\n0.757102 0.860025 0.606578 N\n0.860025 0.757102 0.393421 N\n0.242898 0.139975 0.393421 N\n0.708730 0.291271 0.978195 Cl\n0.291271 0.708730 0.021805 Cl\n",
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{
"id": "jvasp-30063",
"created_at": "2022-09-04T14:38:10.665042Z",
"updated_at": "2022-09-04T14:38:10.665067Z",
"structure_string": "Zn2 H8 Cl4 O12\n1.0\n6.398494 0.000000 -0.583194\n0.000000 6.825768 0.000000\n-0.056381 0.000000 6.378833\nZn H Cl O\n2 8 4 12\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.393849 0.918814 0.189361 H\n0.893848 0.581187 0.689361 H\n0.606151 0.081187 0.810639 H\n0.106151 0.418814 0.310639 H\n0.108203 0.647338 0.370642 H\n0.608202 0.852663 0.870642 H\n0.891797 0.352663 0.629359 H\n0.391797 0.147338 0.129358 H\n0.236915 0.105288 0.584354 Cl\n0.736914 0.394712 0.084355 Cl\n0.263085 0.605289 0.915645 Cl\n0.763085 0.894712 0.415646 Cl\n0.809862 0.477019 0.608898 O\n0.057316 0.729210 0.842425 O\n0.557316 0.770790 0.342426 O\n0.942683 0.270790 0.157575 O\n0.442684 0.229210 0.657574 O\n0.451632 0.660459 0.782767 O\n0.951632 0.839542 0.282767 O\n0.548367 0.339541 0.217234 O\n0.048368 0.160459 0.717233 O\n0.190138 0.522982 0.391102 O\n0.690137 0.977019 0.891102 O\n0.309862 0.022982 0.108898 O\n",
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{
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"structure_string": "Zn1 H4 C4 O4\n1.0\n3.462663 -0.075018 -0.045871\n-1.221714 4.313145 -0.197644\n0.104626 -0.036652 7.278432\nZn H C O\n1 4 4 4\ndirect\n0.359657 0.851040 0.271778 Zn\n0.574878 0.046915 0.678443 H\n0.061855 0.089304 0.754097 H\n0.657626 0.612714 0.789429 H\n0.144582 0.655072 0.865098 H\n0.029154 0.328950 0.515275 C\n0.868365 0.221471 0.701630 C\n0.851082 0.480528 0.841904 C\n0.690255 0.373068 0.028258 C\n0.958842 0.123867 0.379346 O\n0.234642 0.612132 0.502852 O\n0.760556 0.578163 0.164181 O\n0.484730 0.089891 0.040682 O\n",
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{
"id": "jvasp-103921",
"created_at": "2022-09-04T14:37:06.423095Z",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n3.979446 0.215298 0.400351\n1.309914 4.259149 0.462015\n-0.529882 0.367828 11.196068\nZn H C O\n1 10 7 4\ndirect\n0.350160 0.863316 0.191464 Zn\n0.116696 0.645939 0.579339 H\n0.085738 0.594874 0.810848 H\n0.617157 0.707712 0.810318 H\n0.666403 0.251498 0.693353 H\n0.135146 0.125764 0.695396 H\n0.137506 0.064554 0.927435 H\n0.676649 0.154313 0.916442 H\n0.136883 0.175475 0.467714 H\n0.661811 0.333939 0.461141 H\n0.646490 0.780318 0.577944 H\n0.923405 0.612315 0.354173 C\n0.901932 0.396486 0.466424 C\n0.887707 0.563210 0.579753 C\n0.890498 0.340461 0.694517 C\n0.866715 0.499940 0.809417 C\n-0.118156 0.264407 0.921601 C\n0.806936 0.411063 0.039177 C\n0.961017 0.258943 0.135522 O\n0.217522 0.536601 0.296266 O\n0.655171 0.865817 0.324400 O\n0.566659 0.691014 0.039000 O\n",
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{
"id": "jvasp-101902",
"created_at": "2022-09-04T14:36:41.644683Z",
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"structure_string": "Zn1 H4 C4 O4\n1.0\n3.972551 0.128883 0.183689\n1.214998 4.136928 0.643123\n0.065704 -0.293237 7.229982\nZn H C O\n1 4 4 4\ndirect\n0.700928 0.843129 0.273233 Zn\n-0.002062 0.558253 0.675815 H\n0.170049 0.123399 0.721430 H\n0.512718 0.614511 0.836291 H\n0.677744 0.182157 0.887899 H\n0.464700 0.336394 0.520969 C\n0.238270 0.349741 0.696996 C\n0.439000 0.391247 0.864558 C\n0.210124 0.421260 0.039859 C\n0.402046 0.595970 0.410294 O\n0.704547 0.069253 0.494705 O\n0.255673 0.187735 0.166367 O\n0.965692 0.695382 0.049766 O\n",
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{
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"structure_string": "Zn1 H14 C9 O4\n1.0\n4.128380 -0.167011 -0.413419\n-1.313663 4.258081 -0.196652\n0.134124 -0.130247 13.161716\nZn H C O\n1 14 9 4\ndirect\n0.386660 0.916156 0.172842 Zn\n0.090079 0.241708 0.606726 H\n0.892912 0.690996 0.898585 H\n0.472576 0.621802 0.840979 H\n0.072784 0.733097 0.704707 H\n0.636869 0.641381 0.658604 H\n0.647710 0.128535 0.567112 H\n0.190343 0.728956 0.507739 H\n0.711486 0.160748 0.970143 H\n0.299737 0.065520 0.906556 H\n0.926685 0.221500 0.790942 H\n0.495290 0.126055 0.740930 H\n0.216189 0.240383 0.414703 H\n0.763289 0.083064 0.390761 H\n0.744793 0.616806 0.471766 H\n0.409111 0.396911 0.036753 C\n0.520121 0.268029 0.942212 C\n0.658363 0.502403 0.863601 C\n0.728940 0.328650 0.768902 C\n0.953664 0.521486 0.491768 C\n0.881878 0.338248 0.586649 C\n0.982955 0.305131 0.400422 C\n-0.002586 0.457728 0.300434 C\n0.834033 0.532931 0.680105 C\n0.514892 0.698528 0.057802 O\n0.779668 0.327944 0.224264 O\n0.239630 0.726815 0.297943 O\n0.212630 0.203252 0.090622 O\n",
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"structure_string": "Zn1 H18 C11 O4\n1.0\n3.979411 0.234580 0.101189\n1.661606 4.552957 0.100246\n-0.033999 -0.217981 15.322809\nZn H C O\n1 18 11 4\ndirect\n0.071730 0.096504 0.160286 Zn\n0.845808 0.781521 0.489524 H\n0.168609 0.320918 0.394463 H\n0.997623 0.182658 0.911028 H\n0.765263 0.233530 0.712695 H\n0.194798 0.203883 0.749050 H\n0.955798 0.276488 0.553980 H\n0.389485 0.241559 0.588866 H\n0.273040 0.754414 0.526296 H\n0.588129 0.184029 0.869505 H\n0.229301 0.662503 0.957134 H\n0.646985 0.644659 0.999388 H\n0.453863 0.698739 0.803298 H\n0.880756 0.675837 0.839286 H\n0.657889 0.740385 0.647184 H\n0.091297 0.704731 0.682075 H\n0.021742 0.831461 0.331147 H\n0.419632 0.840731 0.373283 H\n0.593923 0.304597 0.430630 H\n0.487925 0.307348 0.047033 C\n0.508200 0.507497 0.972912 C\n0.718612 0.331952 0.892474 C\n0.733852 0.538360 0.817945 C\n0.916259 0.367350 0.734531 C\n0.309959 0.459051 0.418241 C\n0.110333 0.407202 0.575909 C\n0.126255 0.619080 0.503042 C\n0.303571 0.685475 0.347880 C\n0.516637 0.559935 0.264101 C\n0.936286 0.573921 0.660511 C\n0.765906 0.064189 0.063080 O\n0.471626 0.727977 0.197351 O\n0.752888 0.287681 0.264171 O\n0.190831 0.391157 0.091719 O\n",
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{
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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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"formula_full": "Zn1 H10 C7 O4",
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{
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.457697 -0.016288 -0.430454\n-2.184252 4.351939 -0.360312\n-0.026727 0.590933 9.607275\nZn H C O\n1 10 7 4\ndirect\n0.902239 0.355219 0.820640 Zn\n0.968588 0.196297 0.478286 H\n0.386911 0.627440 0.191512 H\n0.089846 0.671172 0.285015 H\n0.471445 0.224628 0.341933 H\n0.761035 0.200373 0.236044 H\n0.122170 0.093326 0.109213 H\n0.891153 0.697886 0.051239 H\n0.431854 0.999980 0.586388 H\n0.310456 0.625517 0.507633 H\n0.844635 0.830438 0.395307 H\n0.732778 0.780317 0.664311 C\n0.525231 0.842626 0.547280 C\n0.748539 0.988873 0.431399 C\n0.573545 0.070050 0.305746 C\n0.292733 0.792997 0.220662 C\n0.142589 0.880550 0.086959 C\n0.366913 0.928739 0.973041 C\n0.602345 0.197977 0.968080 O\n0.948454 0.999194 0.748007 O\n0.699339 0.507161 0.668097 O\n0.331575 0.701883 0.893398 O\n",
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{
"id": "jvasp-103905",
"created_at": "2022-09-04T14:36:31.279112Z",
"updated_at": "2022-09-04T14:36:31.279132Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.241832 -0.173245 -0.066512\n-0.174863 4.414892 0.889890\n-0.240506 0.303667 7.155292\nZn H C O\n1 4 4 4\ndirect\n0.403555 0.331442 0.734295 Zn\n0.853994 0.883611 0.225300 H\n0.227162 0.876331 0.347775 H\n-0.016398 0.406925 0.112670 H\n0.356552 0.423729 0.228043 H\n0.897032 0.519317 0.473976 C\n0.036389 0.732713 0.296661 C\n0.165256 0.565646 0.157925 C\n0.290632 0.783810 0.977891 C\n0.642535 0.598317 0.528909 O\n0.025850 0.276650 0.563145 O\n0.285442 0.708066 0.818861 O\n0.395319 0.056086 0.989322 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.272575279931521,
"density_atomic": 0.09803496239844173,
"volume": 132.605752906441,
"volume_molar": 6.1428500737566685,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.9589472615384618,
"spacegroup": 1
}
]
}