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{
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{
"id": "jvasp-103990",
"created_at": "2022-09-04T14:36:50.000781Z",
"updated_at": "2022-09-04T14:36:50.000803Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n3.960950 -0.000582 -0.002379\n-1.979375 5.898601 -1.563372\n0.004987 -0.052042 10.401862\nSn H C Cl\n2 8 4 4\ndirect\n0.974004 0.964871 0.728478 Sn\n0.966969 0.964889 0.228481 Sn\n0.152677 0.786663 0.411856 H\n0.330287 0.143687 0.045198 H\n0.610942 0.786123 0.911820 H\n0.788501 0.143063 0.545055 H\n0.257015 0.193855 0.550343 H\n0.911886 0.193613 0.050294 H\n0.029401 0.736282 0.906689 H\n0.684142 0.735787 0.406603 H\n0.944386 0.867089 0.418850 C\n-0.003269 0.062592 0.538086 C\n0.041726 0.062728 0.038119 C\n0.899482 0.867124 0.918868 C\n0.327734 0.662814 0.138060 Cl\n0.629692 0.266964 0.318917 Cl\n0.311402 0.662779 0.638081 Cl\n0.613376 0.266962 0.818860 Cl\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Sn2 H8 C4 Cl4",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-112201",
"created_at": "2022-09-04T14:38:44.282705Z",
"updated_at": "2022-09-04T14:38:44.282734Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.338854 -0.002942 -0.632987\n-2.355741 6.310846 -1.074606\n0.132284 -0.187311 9.681492\nSn H C Cl\n2 8 4 4\ndirect\n0.770770 0.782992 0.724510 Sn\n0.134542 0.242958 0.242924 Sn\n0.564461 0.318500 0.487649 H\n0.260092 0.968791 0.047585 H\n0.645174 0.057106 0.919875 H\n0.340813 0.707454 0.479800 H\n0.723417 0.692655 0.443962 H\n0.266433 0.199151 0.979536 H\n0.638861 0.826733 -0.012100 H\n0.181847 0.333300 0.523470 H\n0.382827 0.394581 0.468665 C\n0.522450 0.631371 0.498774 C\n0.123730 0.072054 0.025070 C\n0.781549 0.953845 0.942375 C\n0.864348 0.494756 0.186818 Cl\n0.644788 0.986684 0.293238 Cl\n0.260524 0.039276 0.674212 Cl\n0.040934 0.531180 0.780608 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"density_atomic": 0.06807708423680353,
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"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 2
},
{
"id": "jvasp-112120",
"created_at": "2022-09-04T14:38:41.660279Z",
"updated_at": "2022-09-04T14:38:41.660304Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.382511 -0.003498 -0.365784\n-2.175407 5.612800 -1.495119\n-0.004159 0.044147 10.204196\nSn H C Cl\n2 8 4 4\ndirect\n0.002105 0.084060 0.276249 Sn\n0.044147 0.954256 0.759880 Sn\n0.803409 0.145389 0.588064 H\n0.055252 0.770974 0.970085 H\n0.991071 0.267353 0.066040 H\n0.242913 0.892955 0.448061 H\n0.362552 0.209604 0.523711 H\n0.681784 0.825047 0.947370 H\n0.364523 0.213262 0.088764 H\n0.683745 0.828739 0.512409 H\n0.888690 0.996995 0.558669 C\n0.157619 0.041341 0.477454 C\n0.948489 0.905064 0.962009 C\n0.097811 0.133249 0.074119 C\n0.592904 0.273070 0.836567 Cl\n0.267748 0.636453 0.686152 Cl\n0.778558 0.401886 0.349966 Cl\n0.453380 0.765244 0.199555 Cl\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.07164389843438379,
"volume": 251.24260953618523,
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"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 2
},
{
"id": "jvasp-112226",
"created_at": "2022-09-04T14:38:47.094355Z",
"updated_at": "2022-09-04T14:38:47.094383Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.458785 0.009547 1.047205\n1.988753 5.688275 1.486717\n0.022947 0.106359 9.908167\nSn H C Cl\n2 8 4 4\ndirect\n0.986089 0.787787 0.268011 Sn\n0.015504 0.287552 0.767954 Sn\n0.644504 0.600999 0.585535 H\n0.775838 0.973836 0.950362 H\n0.225761 0.101490 0.085595 H\n0.357100 0.474298 0.450412 H\n0.127164 0.735853 0.523786 H\n0.670392 0.235604 0.023624 H\n0.331192 0.839719 0.012339 H\n0.874473 0.339435 0.512177 H\n0.883332 0.478754 0.559098 C\n0.118273 0.596550 0.476858 C\n0.865655 0.096350 0.976802 C\n0.135939 0.978978 0.059159 C\n0.213723 0.554205 0.837710 Cl\n0.549920 0.020991 0.698243 Cl\n0.451664 0.054331 0.337721 Cl\n0.787883 0.521131 0.198245 Cl\n",
"nsites": 18,
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"elements": [
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"volume": 250.4907814924249,
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"formula_full": "Sn2 H8 C4 Cl4",
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"spacegroup": 15
},
{
"id": "jvasp-112187",
"created_at": "2022-09-04T14:38:46.296194Z",
"updated_at": "2022-09-04T14:38:46.296209Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.601788 -0.150949 -0.499597\n-2.044066 5.786708 -0.740957\n0.241452 -0.161513 9.417979\nSn H C Cl\n2 8 4 4\ndirect\n0.645061 0.775087 0.731977 Sn\n0.367439 0.264272 0.222201 Sn\n0.182199 0.330599 0.481020 H\n0.240376 0.900818 0.010743 H\n0.772173 0.138580 0.943414 H\n0.830293 0.708751 0.473156 H\n0.764321 0.449106 0.551677 H\n0.322580 0.167030 0.937012 H\n0.689961 0.872384 0.017163 H\n0.248174 0.590246 0.402499 H\n0.348353 0.464791 0.433822 C\n0.664140 0.574558 0.520354 C\n0.174289 0.052204 0.001247 C\n0.838251 -0.012809 0.952917 C\n0.844929 0.532264 0.150715 Cl\n0.637633 0.013725 0.303956 Cl\n0.374871 0.025634 0.650220 Cl\n0.167583 0.507119 0.803484 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"chemical_system": "C-Cl-H-Sn",
"density": 2.9161183513067073,
"density_atomic": 0.07261087271807926,
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"formula_full": "Sn2 H8 C4 Cl4",
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"energy_above_hull": 2.9846255372222226,
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},
{
"id": "jvasp-112217",
"created_at": "2022-09-04T14:38:46.274110Z",
"updated_at": "2022-09-04T14:38:46.274127Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.343205 0.011042 -0.098149\n-2.603094 4.951305 -1.036517\n0.014660 0.092378 9.948772\nSn H C Cl\n2 8 4 4\ndirect\n0.969895 0.866461 0.717730 Sn\n0.059911 0.042203 0.230386 Sn\n0.700782 0.901481 0.422785 H\n0.790912 0.133576 0.024441 H\n0.281368 -0.000064 0.950586 H\n0.322138 0.077826 0.535419 H\n0.072541 0.737013 0.462185 H\n0.738753 0.792948 0.997089 H\n0.249513 0.293820 0.931258 H\n0.974178 0.240762 0.481964 H\n0.928904 0.033209 0.438150 C\n0.096858 0.934454 0.513194 C\n0.896066 0.006587 0.020428 C\n0.133347 0.077954 0.930384 C\n0.202919 0.687943 0.173595 Cl\n0.554642 0.369544 0.279824 Cl\n0.815088 0.405441 0.751299 Cl\n0.464519 0.733164 0.687005 Cl\n",
"nsites": 18,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Cl-H-Sn",
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"volume": 264.0312352582376,
"volume_molar": 8.833518132009898,
"formula_full": "Sn2 H8 C4 Cl4",
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},
{
"id": "jvasp-101972",
"created_at": "2022-09-04T14:36:30.949834Z",
"updated_at": "2022-09-04T14:36:30.949844Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.509799 0.002296 0.013955\n2.750153 5.098811 0.867817\n-0.020605 0.004686 9.396726\nSn H C Cl\n2 8 4 4\ndirect\n0.820477 0.000100 0.250021 Sn\n0.179821 0.000083 0.749964 Sn\n0.970547 0.281476 0.485082 H\n0.252596 0.719130 0.015034 H\n0.747701 0.281053 0.984953 H\n0.029742 0.718706 0.514905 H\n0.268526 0.815403 0.432891 H\n0.917428 0.814484 0.933234 H\n0.082865 0.185702 0.066752 H\n0.731771 0.184774 0.567098 H\n0.946622 0.114906 0.539954 C\n0.053671 0.885278 0.460035 C\n0.061819 0.885157 0.960132 C\n0.938476 0.115031 0.039855 C\n0.327229 0.314057 0.794351 Cl\n0.641199 0.686334 0.705467 Cl\n0.359099 0.313846 0.294521 Cl\n0.673071 0.686124 0.205637 Cl\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.06820608560792318,
"volume": 263.9060699579133,
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"formula_full": "Sn2 H8 C4 Cl4",
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"spacegroup": 15
},
{
"id": "jvasp-101971",
"created_at": "2022-09-04T14:36:59.017320Z",
"updated_at": "2022-09-04T14:36:59.017335Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.878644 0.000490 3.238969\n2.678568 6.062462 2.092291\n0.003532 -0.160203 6.948355\nSn H C Cl\n2 8 4 4\ndirect\n0.226090 0.749900 0.249938 Sn\n0.773892 0.249879 0.749924 Sn\n0.718534 0.649656 0.552031 H\n0.920215 0.850157 0.948014 H\n0.079781 0.149611 0.051828 H\n0.281461 0.350113 0.447813 H\n0.079251 0.552254 0.649787 H\n0.718467 0.052452 0.149832 H\n0.281527 0.947307 0.850021 H\n0.920745 0.447507 0.350067 H\n0.887934 0.496788 0.502939 C\n0.112058 0.502981 0.496910 C\n0.887800 0.003032 -0.003038 C\n0.112196 -0.003264 0.002886 C\n0.697385 0.057109 0.557209 Cl\n0.311882 0.442658 0.942636 Cl\n0.688104 0.557109 0.057214 Cl\n0.302616 0.942660 0.442640 Cl\n",
"nsites": 18,
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"elements": [
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"formula_full": "Sn2 H8 C4 Cl4",
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"spacegroup": 74
},
{
"id": "jvasp-112189",
"created_at": "2022-09-04T14:38:45.998713Z",
"updated_at": "2022-09-04T14:38:45.998729Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n3.515317 0.000138 0.962669\n1.465914 6.729213 1.547246\n-0.022773 -0.156740 6.982985\nSn H C F\n2 8 4 4\ndirect\n0.412046 0.541775 0.490100 Sn\n0.912655 0.041815 0.990068 Sn\n0.002834 0.367319 0.085685 H\n0.321702 0.216307 0.394477 H\n0.799893 0.174628 0.431726 H\n0.524656 0.408936 0.048445 H\n0.374298 0.908932 0.548410 H\n0.424045 0.716304 0.894461 H\n0.950243 0.674674 0.931769 H\n0.900537 0.867249 0.585722 H\n0.586928 0.273648 0.351819 C\n0.737651 0.309943 0.128348 C\n0.180479 0.809919 0.628356 C\n0.144115 0.773662 0.851822 C\n0.463074 0.139394 0.805399 F\n0.948627 0.639367 0.305434 F\n0.861574 0.444179 0.674770 F\n0.376010 0.944215 0.174741 F\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Sn2 H8 C4 F4",
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},
{
"id": "jvasp-112122",
"created_at": "2022-09-04T14:38:44.065284Z",
"updated_at": "2022-09-04T14:38:44.065297Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.215579 0.271648 -1.056594\n-1.567870 5.868931 -1.300989\n0.241601 0.258922 7.102585\nSn H C F\n2 8 4 4\ndirect\n0.978834 0.628740 0.541511 Sn\n0.914130 0.109083 0.027609 Sn\n0.664590 0.232375 0.715440 H\n0.300989 0.566669 0.879680 H\n0.243356 0.321544 0.692650 H\n0.739187 0.466375 0.914411 H\n0.898714 0.026671 0.480699 H\n0.693325 0.757670 0.145742 H\n0.095990 0.750895 0.130940 H\n0.298106 -0.003562 0.468507 H\n0.123399 0.443434 0.764882 C\n0.849378 0.342271 0.836324 C\n0.045642 0.918696 0.415609 C\n0.939144 0.851044 0.194907 C\n0.783372 0.841331 0.773664 F\n0.485989 0.555755 0.453182 F\n0.895576 0.362159 0.289524 F\n0.398106 0.076092 0.990219 F\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.09889486700244406,
"volume": 182.0114688010567,
"volume_molar": 6.089437139190622,
"formula_full": "Sn2 H8 C4 F4",
"formula_reduced": "SnH4(CF)2",
"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-112218",
"created_at": "2022-09-04T14:38:46.780862Z",
"updated_at": "2022-09-04T14:38:46.780884Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.241135 -0.005424 0.848472\n1.440230 5.592356 1.656063\n0.161042 -0.154706 7.276919\nSn H C F\n2 8 4 4\ndirect\n0.446696 0.595574 0.479221 Sn\n0.159683 0.109162 0.984497 Sn\n0.093299 0.488726 0.136073 H\n0.494025 0.270813 0.279576 H\n0.827812 0.197193 0.405581 H\n0.766555 0.539379 0.007678 H\n0.626390 0.922713 0.585272 H\n0.356498 0.690448 0.894269 H\n0.968643 0.837787 0.824626 H\n0.233733 0.055533 0.513913 H\n0.689637 0.336447 0.302949 C\n0.903964 0.412703 0.117186 C\n0.378081 0.902088 0.602978 C\n0.219379 0.852883 0.809177 C\n0.151753 0.834716 0.242201 F\n-0.015412 0.519457 0.551947 F\n0.462724 0.336566 0.746982 F\n0.622037 0.030227 0.062348 F\n",
"nsites": 18,
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"elements": [
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],
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"volume": 172.78230764982115,
"volume_molar": 5.780663208360265,
"formula_full": "Sn2 H8 C4 F4",
"formula_reduced": "SnH4(CF)2",
"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-112227",
"created_at": "2022-09-04T14:38:43.910889Z",
"updated_at": "2022-09-04T14:38:43.910916Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.262258 -0.117672 0.404784\n1.931454 4.222130 0.203370\n0.010662 -0.082455 9.454008\nSn H C F\n2 8 4 4\ndirect\n0.799270 0.229715 0.889251 Sn\n0.065823 0.736088 0.385387 Sn\n0.538261 0.139624 0.143650 H\n0.326773 0.826204 0.130974 H\n0.056442 0.626331 0.113088 H\n0.808574 0.339514 0.161547 H\n0.163561 0.166667 0.641568 H\n0.701344 0.799236 0.633028 H\n0.142138 0.631177 0.659827 H\n0.722738 0.334688 0.614828 H\n0.922223 0.137717 0.662465 C\n0.794722 0.132669 0.115401 C\n0.070315 0.833161 0.159236 C\n0.942713 0.828150 0.612164 C\n0.254830 0.255832 0.382080 F\n0.264002 0.338152 0.887524 F\n0.610279 0.709958 0.892580 F\n0.601078 0.627613 0.387116 F\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.10448730816484258,
"volume": 172.26972649733318,
"volume_molar": 5.763514120298013,
"formula_full": "Sn2 H8 C4 F4",
"formula_reduced": "SnH4(CF)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 2
}
]
}