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{
"id": "jvasp-101868",
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"structure_string": "Sn1 H16 C9 O4\n1.0\n4.794270 -0.008918 -0.437245\n-1.013013 6.433339 -1.818513\n0.075948 0.256275 8.912866\nSn H C O\n1 16 9 4\ndirect\n0.294381 0.357413 0.627663 Sn\n0.676262 0.715791 0.998110 H\n0.016927 0.678448 0.677513 H\n0.223159 0.941913 0.526873 H\n0.036603 0.049521 0.388950 H\n0.891424 0.030161 0.566272 H\n0.895759 0.888202 0.156403 H\n0.161027 0.647119 0.862797 H\n0.385416 0.768978 0.747177 H\n0.484926 0.871842 0.320760 H\n0.868136 0.644597 0.329554 H\n0.670493 0.455773 0.174587 H\n0.906921 0.219369 0.018847 H\n0.801347 0.994114 0.873456 H\n0.327136 -0.031877 0.016260 H\n0.541785 0.135938 0.177346 H\n0.291619 0.677820 0.163807 H\n0.548308 0.018542 0.067935 C\n0.715758 0.113507 0.957532 C\n0.651322 0.583840 0.275087 C\n0.507448 0.745982 0.219243 C\n0.549798 0.224066 0.861878 C\n0.493468 0.491901 0.386980 C\n0.203492 0.652278 0.744847 C\n0.085049 0.054784 0.512213 C\n0.672655 0.837169 0.106420 C\n0.636727 0.436791 0.496542 O\n0.666393 0.283481 0.750040 O\n0.300402 0.252187 0.880837 O\n0.228616 0.469057 0.380008 O\n",
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{
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"structure_string": "H16 C18 S2\n1.0\n6.078836 -0.042039 -0.579036\n-2.736264 5.654690 -1.238065\n-0.106849 0.005944 10.426756\nH C S\n16 18 2\ndirect\n0.737703 0.372612 0.036876 H\n0.372671 0.250403 0.364494 H\n0.372671 0.250402 0.864494 H\n0.456242 0.665874 0.594143 H\n0.083727 0.543018 0.421700 H\n0.083726 0.543018 0.921700 H\n0.977224 0.291444 0.690941 H\n0.977224 0.291444 0.190941 H\n0.456242 0.665874 0.094144 H\n0.892306 0.808429 0.082382 H\n0.170798 0.051356 0.169541 H\n0.170799 0.051357 0.669542 H\n0.785886 0.120074 0.785306 H\n0.785886 0.120074 0.285306 H\n0.737702 0.372613 0.536876 H\n0.892306 0.808428 0.582382 H\n0.845433 0.109542 0.188742 C\n0.970139 0.823240 0.287551 C\n0.970139 0.823240 0.787552 C\n0.388821 0.119590 0.413410 C\n0.388821 0.119589 0.913409 C\n0.595645 0.189317 0.512093 C\n0.595646 0.189318 0.012093 C\n0.845432 0.109542 0.688741 C\n0.198544 0.887072 0.380514 C\n0.979535 0.947877 0.677161 C\n0.623233 0.029285 0.579512 C\n0.623233 0.029285 0.079512 C\n0.228572 0.725134 0.447226 C\n0.228571 0.725133 0.947226 C\n0.436662 0.794249 0.543698 C\n0.436662 0.794249 0.043698 C\n0.979535 0.947877 0.177161 C\n0.198545 0.887073 0.880514 C\n0.705969 0.625909 0.806386 S\n0.705969 0.625908 0.306386 S\n",
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{
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"updated_at": "2022-09-04T14:36:48.479653Z",
"structure_string": "Zr1 H4 C4 O4\n1.0\n3.422021 -0.066534 -0.209332\n-1.153207 5.612814 -2.377224\n0.003983 -0.089259 6.886966\nZr H C O\n1 4 4 4\ndirect\n0.124095 0.151728 0.994168 Zr\n0.381659 0.649836 0.025227 H\n0.909167 0.479425 0.388860 H\n0.662141 0.252873 0.920191 H\n0.403820 0.658979 0.263068 H\n0.307910 0.224610 0.517233 C\n0.781825 0.291641 0.278146 C\n0.657465 0.855129 0.731536 C\n0.455783 0.179574 0.338365 C\n0.159031 0.234611 0.670879 O\n0.480899 0.739932 0.548296 O\n0.494303 0.854271 0.907945 O\n0.288295 0.559988 0.111503 O\n",
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{
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"structure_string": "Zn1 Cu2 Sn1 Se3 S1\n1.0\n5.184476 0.004860 -2.307184\n-1.049629 5.082820 -2.314085\n0.016313 0.000896 6.939852\nZn Cu Sn Se S\n1 2 1 3 1\ndirect\n0.254174 0.736833 0.495417 Zn\n0.022713 0.018106 0.014869 Cu\n0.725805 0.253920 0.486240 Cu\n0.496853 0.494162 0.001824 Sn\n0.890642 0.898108 0.263086 Se\n0.097162 0.627325 0.739618 Se\n0.642012 0.105510 0.740042 Se\n0.370642 0.366038 0.258911 S\n",
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{
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"created_at": "2022-09-04T14:36:48.541077Z",
"updated_at": "2022-09-04T14:36:48.541096Z",
"structure_string": "H6 C13 S4\n1.0\n3.635341 0.344141 0.878765\n0.691793 6.182490 0.336692\n1.658525 0.344754 12.750025\nH C S\n6 13 4\ndirect\n0.235503 0.153402 0.133501 H\n0.466303 0.113732 0.757334 H\n0.981064 0.864395 0.651988 H\n0.450210 0.166342 0.956235 H\n0.303815 0.104004 0.327904 H\n0.948652 0.865076 0.453588 H\n0.080449 0.617206 0.050674 C\n0.168740 0.508422 0.644739 C\n0.150766 0.509736 0.450492 C\n0.199088 0.461785 0.752651 C\n0.129952 0.510442 0.150079 C\n0.165038 0.463074 0.342184 C\n0.040379 0.717327 0.496972 C\n0.052265 0.716598 0.604100 C\n0.208955 0.291085 0.183276 C\n0.346992 0.269434 0.800276 C\n0.234641 0.263996 0.290139 C\n0.329957 0.297117 0.909340 C\n0.158506 0.509433 0.948357 C\n0.073721 0.684200 0.255862 S\n0.923904 0.891771 0.053547 S\n0.032713 0.677416 0.845540 S\n0.267458 0.311792 0.544852 S\n",
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{
"id": "jvasp-101880",
"created_at": "2022-09-04T14:36:48.561088Z",
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"structure_string": "Sn1 H22 C12 O4\n1.0\n4.964839 -0.060145 0.263473\n-0.164213 6.875132 2.185412\n0.013285 -0.283016 9.976635\nSn H C O\n1 22 12 4\ndirect\n0.451945 0.286688 0.106963 Sn\n0.078463 0.763991 0.513338 H\n0.340298 0.111326 0.377829 H\n0.297953 0.941803 0.276364 H\n0.724053 0.560402 0.905547 H\n0.367250 0.602806 0.900625 H\n0.937606 0.604706 0.670282 H\n0.040396 0.112755 0.286057 H\n0.610786 0.476425 0.521612 H\n0.952962 0.417551 0.503860 H\n0.033995 0.653262 0.283204 H\n0.506220 0.419965 0.829175 H\n0.726766 0.151903 0.763371 H\n0.729563 0.774901 0.301318 H\n0.190995 0.058337 0.757622 H\n0.099030 0.814558 0.775160 H\n0.903988 0.770261 0.014392 H\n0.237797 0.872656 0.002290 H\n0.580837 0.860173 0.461637 H\n0.571824 0.116255 0.557066 H\n0.918163 0.083337 0.532369 H\n0.603014 0.911420 0.813894 H\n0.498884 0.748892 0.638831 H\n0.033269 0.898771 0.965936 C\n0.763029 0.007879 0.749154 C\n0.037170 0.943908 0.805105 C\n0.664368 0.824691 0.564884 C\n0.734269 0.016792 0.595334 C\n0.822908 0.634001 0.324035 C\n0.923929 0.069290 0.009395 C\n0.891919 0.683935 0.563299 C\n0.674405 0.514693 0.247973 C\n0.255582 0.086597 0.285081 C\n0.522346 0.495371 0.909872 C\n0.814867 0.538191 0.483371 C\n0.796927 0.377115 0.211991 O\n0.067375 0.222171 0.986883 O\n0.678086 0.051590 0.062365 O\n0.430434 0.545210 0.218369 O\n",
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{
"id": "jvasp-101953",
"created_at": "2022-09-04T14:36:48.809484Z",
"updated_at": "2022-09-04T14:36:48.809505Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.680895 0.011926 0.568592\n0.566254 4.596899 0.294179\n0.002448 0.189200 8.484860\nCd H C O\n1 6 5 4\ndirect\n0.684764 0.664970 0.205333 Cd\n0.173531 0.014901 0.471935 H\n0.540662 0.169811 0.520400 H\n0.309984 0.849813 0.741458 H\n0.445478 0.312671 0.847460 H\n0.854853 0.000652 0.737237 H\n0.982277 0.460050 0.848848 H\n0.050632 0.460922 0.498881 C\n0.244125 0.170576 0.550722 C\n0.136159 0.056566 0.723211 C\n0.165675 0.255197 0.856421 C\n0.064603 0.088537 0.014072 C\n0.156527 0.560128 0.348686 O\n0.785507 0.588499 0.581496 O\n0.800596 0.189736 0.118112 O\n0.218967 0.826042 0.035773 O\n",
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{
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"created_at": "2022-09-04T14:36:48.861320Z",
"updated_at": "2022-09-04T14:36:48.861350Z",
"structure_string": "Li1 Ni3 O1 F5\n1.0\n4.416492 0.000002 2.565316\n-1.373024 4.621874 -2.646056\n0.002094 0.002154 5.148975\nLi Ni O F\n1 3 1 5\ndirect\n0.146978 0.430248 0.162890 Li\n0.367931 0.027182 0.329687 Ni\n0.656231 0.951126 0.623450 Ni\n0.833656 0.569698 0.878831 Ni\n0.545321 0.750376 0.258094 O\n0.061844 0.247253 0.445695 F\n0.255409 0.760636 0.929751 F\n0.760597 0.257134 0.057909 F\n0.437112 0.259062 0.753810 F\n0.934918 0.747275 0.559877 F\n",
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{
"id": "jvasp-101955",
"created_at": "2022-09-04T14:36:48.896460Z",
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"structure_string": "Cd1 H8 C6 O4\n1.0\n3.591659 -0.032549 0.377704\n0.023593 4.216852 0.204187\n-0.125085 0.030368 10.377131\nCd H C O\n1 8 6 4\ndirect\n0.639252 0.717956 0.204048 Cd\n0.357538 0.513872 0.505744 H\n0.885219 0.550366 0.549809 H\n0.357847 0.970363 0.613406 H\n0.398099 0.463909 0.748716 H\n0.505331 0.983774 0.880280 H\n0.059459 0.842633 0.868961 H\n0.872869 0.982216 0.648662 H\n0.915716 0.436026 0.786194 H\n0.073517 0.165439 0.011036 C\n0.216963 0.062604 0.877449 C\n0.165556 0.294103 0.762676 C\n0.000006 0.263764 0.394684 C\n0.101084 0.373915 0.523688 C\n0.124228 0.130577 0.636254 C\n0.158931 0.978496 0.107847 O\n0.783855 0.031998 0.388802 O\n0.116012 0.446410 0.293802 O\n0.850140 0.393413 0.023458 O\n",
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{
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"created_at": "2022-09-04T14:36:48.997013Z",
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"structure_string": "H6 C4 N2 O4\n1.0\n3.979473 -0.019599 0.976201\n0.358630 4.535732 0.098388\n0.224173 -0.157264 7.493171\nH C N O\n6 4 2 4\ndirect\n0.863299 0.183712 0.136004 H\n0.748183 0.634277 0.439784 H\n0.679350 0.103337 0.374305 H\n0.863320 0.183706 0.636000 H\n0.748181 0.634271 0.939783 H\n0.679350 0.103331 0.874298 H\n0.917901 0.111056 0.765160 C\n0.124630 0.814726 0.730237 C\n0.917895 0.111063 0.265162 C\n0.124627 0.814734 0.230234 C\n0.968801 0.599396 0.333340 N\n0.968801 0.599389 0.833343 N\n0.133838 0.316058 0.818534 O\n0.406550 0.783877 0.614170 O\n0.133843 0.316064 0.318529 O\n0.406544 0.783887 0.114165 O\n",
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{
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"created_at": "2022-09-04T14:36:48.977277Z",
"updated_at": "2022-09-04T14:36:48.977304Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.298146 -0.084899 0.184445\n1.841660 4.274635 0.420405\n-0.146680 0.136543 18.727665\nSn H C F\n2 24 12 4\ndirect\n0.064248 0.808992 0.528776 Sn\n0.201100 0.002520 0.024003 Sn\n0.523154 0.121310 0.906698 H\n0.087872 0.348805 0.906793 H\n0.014592 0.822797 0.879524 H\n0.434689 0.705779 0.851147 H\n0.369062 0.268852 0.422814 H\n0.851562 0.782706 0.400139 H\n0.132627 0.980064 0.392689 H\n0.118095 0.400177 0.301513 H\n0.559765 0.225203 0.296343 H\n0.146590 0.926233 0.274500 H\n0.587559 0.753419 0.269095 H\n0.626308 0.477620 0.401930 H\n0.267924 0.203365 0.766889 H\n0.856201 0.312160 0.800570 H\n0.459787 0.554922 0.728833 H\n0.434586 0.864183 0.665329 H\n0.985605 0.493349 0.649036 H\n0.090662 0.639510 0.172349 H\n0.407757 0.355832 0.618471 H\n0.530740 0.473256 0.163846 H\n0.558393 -0.000895 0.137363 H\n0.120581 0.179406 0.153326 H\n0.843523 0.810879 0.754238 H\n0.820245 0.119030 0.690102 H\n0.351608 0.437465 0.310629 C\n0.206195 0.912043 0.858916 C\n0.102240 0.766965 0.415176 C\n0.378583 0.474393 0.390743 C\n0.274263 0.109586 0.912317 C\n0.354889 0.713864 0.260519 C\n0.322765 0.679167 0.180763 C\n0.290052 0.730524 0.689673 C\n0.988366 0.944732 0.729654 C\n0.318758 0.968992 0.135660 C\n0.195673 0.562560 0.632999 C\n0.080226 0.109548 0.787761 C\n0.698578 0.251852 0.026914 F\n0.887517 0.276117 0.532945 F\n0.535030 0.904469 0.530667 F\n0.051485 0.632734 0.022034 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-Sn",
"density": 2.3057409408706793,
"density_atomic": 0.12106112108977514,
"volume": 346.93219112727456,
"volume_molar": 4.974463069389691,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 4.036502965,
"spacegroup": 1
}
]
}