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{
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{
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{
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"updated_at": "2022-09-04T14:38:41.608286Z",
"structure_string": "Re4 Mo2 Se8\n1.0\n6.712725 -0.011420 -0.433256\n-0.454499 6.697412 -0.397443\n-0.008808 0.000710 6.731486\nRe Mo Se\n4 2 8\ndirect\n0.546300 0.413580 0.237839 Re\n0.763746 0.455199 0.587586 Re\n0.584634 0.764333 0.452628 Re\n0.452771 0.586905 0.763947 Re\n0.234667 0.543294 0.412513 Mo\n0.412707 0.235601 0.547785 Mo\n0.369703 0.732913 0.122387 Se\n0.123354 0.369222 0.738139 Se\n0.739598 0.126555 0.369096 Se\n0.630628 0.269152 0.878421 Se\n0.872064 0.631415 0.266754 Se\n0.267874 0.873370 0.628011 Se\n0.214029 0.208040 0.207416 Se\n0.787925 0.790419 0.787483 Se\n",
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{
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"created_at": "2022-09-04T14:38:42.708621Z",
"updated_at": "2022-09-04T14:38:42.708643Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.400509 0.021239 0.531141\n2.052486 4.374434 0.467124\n0.127107 0.108510 7.429993\nZn H C O\n1 6 5 4\ndirect\n0.024048 -0.001278 0.258615 Zn\n0.576095 0.283490 0.577711 H\n0.872132 0.262060 0.718364 H\n0.208417 0.820083 0.650335 H\n0.007398 0.730738 0.953392 H\n0.510631 0.833761 0.776406 H\n0.231820 0.350889 0.879423 H\n0.872753 0.522237 0.470165 C\n0.682623 0.422420 0.629134 C\n0.409647 0.680957 0.737163 C\n0.257012 0.555887 0.909217 C\n0.485491 0.471677 0.059647 C\n0.082780 0.325537 0.361162 O\n0.825267 0.802370 0.456284 O\n0.454192 0.671815 0.166970 O\n0.723003 0.199892 0.063968 O\n",
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n3.881351 -0.259415 -0.341115\n-1.454358 4.502232 -0.145239\n-0.389294 0.039697 8.247701\nZn H C O\n1 6 5 4\ndirect\n0.009482 0.764176 0.244531 Zn\n-0.001038 0.383227 0.630458 H\n0.548627 0.369099 0.553514 H\n0.704502 0.930158 0.799726 H\n0.908149 0.470684 0.919117 H\n0.260954 0.933952 0.723824 H\n0.470527 0.474993 0.846657 H\n0.667786 0.007738 0.462119 C\n0.706417 0.229214 0.602669 C\n0.556702 0.078675 0.755052 C\n0.613618 0.321297 0.889958 C\n0.472937 0.212133 0.048545 C\n0.923812 0.081203 0.372563 O\n0.379505 0.760364 0.435793 O\n0.243916 0.937544 0.049361 O\n0.569325 0.397049 0.174787 O\n",
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{
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"created_at": "2022-09-04T14:38:41.679503Z",
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"structure_string": "Sn1 H12 C7 O6\n1.0\n4.458250 -0.205343 -0.791939\n-2.154830 5.626038 -1.003487\n-0.229940 0.428830 9.342442\nSn H C O\n1 12 7 6\ndirect\n0.229003 0.663066 0.392361 Sn\n0.667091 0.074521 0.407305 H\n0.841381 0.008568 0.803207 H\n0.775079 0.302707 0.241134 H\n0.557830 0.388184 0.857390 H\n0.410860 0.149525 0.700624 H\n0.024127 0.257574 0.954054 H\n0.105878 0.547047 0.793734 H\n0.795094 0.729044 0.987951 H\n0.996810 0.987245 0.128089 H\n0.517140 0.114845 0.046797 H\n0.337112 0.865932 0.899561 H\n0.961620 0.305013 0.644540 H\n0.575025 0.992082 0.971879 C\n0.752013 0.861308 0.061981 C\n0.880989 0.422584 0.710924 C\n0.632002 0.272780 0.785562 C\n0.777739 0.565452 0.605440 C\n0.584073 0.736261 0.170269 C\n0.786366 0.132535 0.878715 C\n0.000771 0.721737 0.562556 O\n0.492102 0.008868 0.457494 O\n0.956333 0.309993 0.321150 O\n0.732972 0.668949 0.277046 O\n0.285795 0.704544 0.162077 O\n0.476256 0.530279 0.563851 O\n",
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{
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"structure_string": "Sn1 H24 C13 O4\n1.0\n5.012808 -0.013217 1.038620\n-0.145451 6.862983 1.796035\n-0.085167 -0.029635 10.414974\nSn H C O\n1 24 13 4\ndirect\n0.941903 0.647401 0.981296 Sn\n0.603781 0.949868 0.340995 H\n0.699395 0.322763 0.147298 H\n0.517490 0.533972 0.179485 H\n0.188669 0.942043 0.780579 H\n0.138699 0.735584 0.716297 H\n0.426241 0.825222 0.501682 H\n0.819757 0.467784 0.243995 H\n0.004313 0.852755 0.407412 H\n0.257907 0.723389 0.326746 H\n0.393063 0.054400 0.149767 H\n0.068283 0.133669 0.210352 H\n0.864497 0.890346 0.750376 H\n0.482495 0.501081 0.453298 H\n0.757104 0.202995 0.438681 H\n0.900559 0.194365 0.698183 H\n0.961885 0.392614 0.760582 H\n0.652781 0.162846 0.929942 H\n0.325557 0.382350 0.618502 H\n0.425668 0.170038 0.821268 H\n0.919773 0.492103 0.519109 H\n0.585885 0.080781 0.600733 H\n0.154197 0.116962 0.519401 H\n0.320081 0.246154 0.357538 H\n0.685506 0.606238 0.621474 H\n0.575835 0.257331 0.844501 C\n0.345678 0.131347 0.447396 C\n0.809382 0.324349 0.725205 C\n0.738929 0.464675 0.599073 C\n0.513610 0.391866 0.544677 C\n0.564719 0.195226 0.509653 C\n0.438112 0.425119 0.893586 C\n0.202821 0.868636 0.341346 C\n0.407985 0.937859 0.409486 C\n0.080464 0.897552 0.115584 C\n0.713505 0.469526 0.161927 C\n0.047284 0.828871 0.781393 C\n0.188966 0.005806 0.201706 C\n0.855329 0.930199 0.081467 O\n0.567249 0.577564 0.885272 O\n0.184272 0.402990 0.942640 O\n0.225511 0.759289 0.079528 O\n",
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{
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"created_at": "2022-09-04T14:38:41.729546Z",
"updated_at": "2022-09-04T14:38:41.729564Z",
"structure_string": "Ca2 H8 C8 O8\n1.0\n4.263746 -0.072938 0.123092\n-0.147678 6.660730 2.883090\n-0.131155 0.093422 8.483161\nCa H C O\n2 8 8 8\ndirect\n0.786911 0.575744 0.702569 Ca\n0.786912 0.075744 0.702569 Ca\n0.464953 0.909735 0.237580 H\n0.464954 0.409735 0.237580 H\n0.493035 0.107792 0.304848 H\n0.493035 0.607792 0.304848 H\n0.948858 0.212627 0.196754 H\n0.948857 0.712627 0.196754 H\n0.914291 0.014468 0.131740 H\n0.914291 0.514468 0.131740 H\n0.086192 0.618461 0.149327 C\n0.086192 0.118461 0.149327 C\n0.325802 0.504408 0.282523 C\n0.325803 0.004408 0.282524 C\n0.209570 0.258994 0.970947 C\n0.176492 0.373763 0.456839 C\n0.176489 0.873765 0.456839 C\n0.209567 0.758992 0.970947 C\n0.311559 0.714346 0.557726 O\n0.909879 0.921543 0.498377 O\n0.909878 0.421543 0.498377 O\n0.453410 0.369936 0.950319 O\n0.453412 0.869937 0.950318 O\n0.037454 0.267527 0.844349 O\n0.037455 0.767527 0.844349 O\n0.311557 0.214348 0.557725 O\n",
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{
"id": "jvasp-112154",
"created_at": "2022-09-04T14:38:41.800187Z",
"updated_at": "2022-09-04T14:38:41.800222Z",
"structure_string": "Hf1 H4 C4 O4\n1.0\n3.740164 0.135728 0.017535\n1.022045 4.311921 1.201079\n0.021368 -0.005547 7.229526\nHf H C O\n1 4 4 4\ndirect\n0.057330 0.740383 0.359850 Hf\n0.184529 0.975198 0.854739 H\n0.639271 0.948146 0.779260 H\n0.691911 0.393960 0.765539 H\n0.242863 0.426518 0.843147 H\n0.241016 0.980391 0.559876 C\n0.391239 0.865487 0.768116 C\n0.632466 0.403228 0.058101 C\n0.489484 0.512386 0.850409 C\n0.140229 0.307322 0.506037 O\n0.517704 0.867835 0.433337 O\n0.876785 0.139863 0.113962 O\n0.515911 0.575059 0.171544 O\n",
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"structure_string": "Li16 Co2 O10 F2\n1.0\n5.242851 0.061337 0.526847\n-0.243894 5.666584 0.768663\n0.069022 -0.067978 8.508974\nLi Co O F\n16 2 10 2\ndirect\n0.345658 0.234781 0.120872 Li\n0.141882 0.275478 0.381361 Li\n0.345116 0.914350 0.449965 Li\n0.845165 0.414369 0.949945 Li\n0.810879 0.057174 0.285441 Li\n0.310911 0.557160 0.785454 Li\n0.019142 0.318493 0.662249 Li\n0.519145 0.818459 0.162280 Li\n0.641931 0.775497 0.881361 Li\n0.505905 0.151975 0.859675 Li\n0.183494 0.942349 0.705020 Li\n0.683468 0.442305 0.204980 Li\n0.666969 0.099346 0.562519 Li\n0.167009 0.599325 0.062479 Li\n0.845667 0.734809 0.620821 Li\n0.005820 0.651984 0.359560 Li\n0.987124 -0.000391 0.974939 Co\n0.487082 0.499595 0.474925 Co\n0.329956 0.198808 0.557546 O\n0.829991 0.698819 0.057553 O\n0.797389 0.345854 0.405997 O\n0.297433 0.845871 0.906011 O\n0.190252 0.647975 0.580899 O\n0.833447 0.013392 0.747782 O\n0.671743 0.798908 0.432737 O\n0.171799 0.298922 0.932780 O\n0.333423 0.513349 0.247769 O\n0.690250 0.147998 0.080889 O\n0.670999 0.501546 0.773087 F\n0.170952 0.001493 0.273095 F\n",
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{
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"created_at": "2022-09-04T14:38:41.871303Z",
"updated_at": "2022-09-04T14:38:41.871329Z",
"structure_string": "Sn1 H16 C9 O4\n1.0\n4.545282 -0.042847 -0.678859\n-1.668449 6.608479 -1.023137\n-0.133470 0.207882 8.623417\nSn H C O\n1 16 9 4\ndirect\n0.200741 0.658651 0.381635 Sn\n0.002557 0.207637 0.963466 H\n0.939905 0.268979 0.394684 H\n0.629106 -0.010157 0.524358 H\n0.259667 0.044722 0.497862 H\n0.454916 0.033529 0.333520 H\n0.864382 0.048226 0.778103 H\n0.834175 0.325901 0.197675 H\n0.205089 0.284485 0.262661 H\n0.447433 0.230380 0.720933 H\n0.004104 0.349286 0.666196 H\n0.071674 0.536967 0.831011 H\n0.792638 0.738700 0.941464 H\n0.965947 0.933191 0.100708 H\n0.483648 0.074446 0.038024 H\n0.377474 0.900566 0.858380 H\n0.587308 0.387195 0.907163 H\n0.575068 0.988360 0.949627 C\n0.742344 0.847719 0.030920 C\n0.886728 0.438681 0.737788 C\n0.656410 0.299262 0.810215 C\n0.574118 0.731605 0.140760 C\n0.766970 0.570420 0.627465 C\n0.020063 0.343289 0.299022 C\n0.414227 0.973413 0.441729 C\n0.792170 0.134848 0.874731 C\n0.963893 0.705670 0.582886 O\n0.720670 0.686334 0.266432 O\n0.284870 0.687947 0.115772 O\n0.481533 0.541660 0.581698 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 1.9677943982803998,
"density_atomic": 0.11582737332325596,
"volume": 259.0061324819542,
"volume_molar": 5.199237958365121,
"formula_full": "Sn1 H16 C9 O4",
"formula_reduced": "SnH16C9O4",
"formula_anonymous": "AB4C9D16",
"energy_above_hull": 4.512344523333334,
"spacegroup": 1
},
{
"id": "jvasp-112025",
"created_at": "2022-09-04T14:38:41.875693Z",
"updated_at": "2022-09-04T14:38:41.875733Z",
"structure_string": "Sn1 H24 C13 O6\n1.0\n5.032208 0.042799 -0.395730\n-2.876671 7.515382 -3.052561\n-0.141134 -0.078296 9.601137\nSn H C O\n1 24 13 6\ndirect\n0.005842 0.586833 0.161055 Sn\n0.863424 0.364105 0.554710 H\n0.019525 0.769302 0.011864 H\n0.852177 0.346736 0.731886 H\n0.515845 0.011277 0.565353 H\n0.887482 0.075338 0.580164 H\n0.812817 0.112639 0.327997 H\n0.437091 0.015492 0.310295 H\n0.982658 0.795365 0.555456 H\n0.918553 0.006967 0.793903 H\n0.562112 0.539345 0.474647 H\n0.478747 0.719257 0.594545 H\n0.120284 0.543976 0.397203 H\n0.329377 0.259526 0.678725 H\n0.041811 0.663277 0.650629 H\n0.433741 0.897114 0.784937 H\n0.410082 0.101788 0.800558 H\n0.932382 0.867305 0.886806 H\n0.144311 0.139396 0.123943 H\n0.497750 0.275845 0.232975 H\n0.712136 0.142107 0.030439 H\n0.320427 0.271088 0.498169 H\n0.455363 0.965518 0.052193 H\n0.650741 0.584632 0.803055 H\n0.298920 0.541420 0.722172 H\n0.343197 0.996986 0.843959 C\n0.498236 0.527861 0.692546 C\n0.361397 0.206605 0.116718 C\n0.015400 0.909527 0.798779 C\n0.482892 0.074593 0.014402 C\n0.452501 0.328486 0.615463 C\n0.695400 0.093850 0.536038 C\n0.919828 0.748342 0.644547 C\n0.648241 0.023238 0.359621 C\n0.731395 0.291566 0.612733 C\n0.665235 0.839969 0.298594 C\n0.353561 0.347905 0.060554 C\n0.602047 0.632988 0.594630 C\n0.906483 0.827950 0.274290 O\n0.114479 0.684821 0.008326 O\n0.943245 0.488631 0.318994 O\n0.576768 0.447151 0.038252 O\n0.112669 0.363085 0.029986 O\n0.453386 0.704595 0.283535 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 1.8091110493769493,
"density_atomic": 0.12134784386967316,
"volume": 362.5939991752612,
"volume_molar": 4.962709322192607,
"formula_full": "Sn1 H24 C13 O6",
"formula_reduced": "SnH24C13O6",
"formula_anonymous": "AB6C13D24",
"energy_above_hull": 4.574133470454546,
"spacegroup": 1
}
]
}