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{
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"results": [
{
"id": "jvasp-101964",
"created_at": "2022-09-04T14:36:58.793554Z",
"updated_at": "2022-09-04T14:36:58.793584Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.823671 -0.080745 0.006662\n-0.766658 4.230354 -0.835623\n-0.123010 -0.149879 16.232542\nCd H C O\n1 18 11 4\ndirect\n0.249253 0.301960 0.151192 Cd\n0.176756 0.927612 0.477423 H\n0.145911 0.329152 0.388105 H\n0.425430 0.783553 0.893245 H\n0.626900 0.657977 0.703146 H\n0.189321 0.662061 0.736234 H\n0.391258 0.508311 0.546105 H\n0.958340 0.523931 0.581000 H\n0.745945 0.950341 0.511917 H\n0.865460 0.771492 0.861886 H\n0.850876 0.292956 0.929772 H\n0.420284 0.311533 0.961512 H\n0.657099 0.213337 0.779413 H\n0.220233 0.217747 0.812013 H\n0.429697 0.084903 0.628342 H\n0.993342 0.090366 0.661408 H\n0.895545 0.755563 0.323865 H\n0.480482 0.786950 0.366528 H\n0.727429 0.378272 0.427229 H\n0.833937 0.667390 0.030679 C\n0.670952 0.461989 0.947937 C\n0.612638 0.622417 0.875174 C\n0.465884 0.372340 0.796471 C\n0.382868 0.505089 0.719946 C\n0.900989 0.202813 0.412000 C\n0.147694 0.362443 0.565442 C\n0.990552 0.092500 0.491868 C\n0.718561 0.924800 0.343191 C\n0.604321 0.015480 0.263749 C\n0.236251 0.242578 0.643814 C\n0.036377 0.935679 0.031475 O\n0.334040 0.844983 0.219332 O\n0.767599 0.272236 0.243193 O\n0.774581 0.548238 0.096623 O\n",
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],
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{
"id": "jvasp-112184",
"created_at": "2022-09-04T14:38:45.246007Z",
"updated_at": "2022-09-04T14:38:45.246038Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.819669 0.064400 0.186068\n0.762545 4.297714 0.307606\n0.176794 0.019628 15.959239\nCd H C O\n1 18 11 4\ndirect\n0.121267 0.085517 0.853915 Cd\n0.715342 0.369603 0.482329 H\n0.507913 0.844469 0.564669 H\n0.648126 0.884868 0.130242 H\n-0.016344 0.898675 0.249246 H\n0.416396 0.877176 0.283955 H\n0.747502 0.890322 0.406166 H\n0.184509 0.860366 0.439142 H\n0.151355 0.341179 0.514965 H\n0.229038 0.878692 0.091322 H\n0.472665 0.369519 0.026937 H\n0.888590 0.355288 0.069093 H\n0.193259 0.388011 0.180239 H\n0.623994 0.373113 0.214674 H\n0.942013 0.393200 0.331250 H\n0.377826 0.364173 0.364272 H\n0.521062 0.298345 0.632489 H\n0.950454 0.285795 0.664513 H\n0.946979 0.825096 0.596108 H\n0.766567 0.687910 0.966566 C\n0.651770 0.517148 0.046035 C\n0.472293 0.727159 0.114998 C\n0.381107 0.536247 0.194759 C\n0.225816 0.732983 0.268425 C\n0.759777 0.682708 0.578035 C\n0.990439 0.720785 0.422896 C\n0.906648 0.510803 0.499396 C\n0.700552 0.448755 0.650760 C\n0.536331 0.571974 0.733386 C\n0.136173 0.534046 0.346742 C\n0.603779 0.965980 0.946079 O\n0.594868 0.387088 0.799611 O\n0.333637 0.839659 0.733817 O\n0.037422 0.562211 0.922152 O\n",
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],
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"formula_full": "Cd1 H18 C11 O4",
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},
{
"id": "jvasp-112119",
"created_at": "2022-09-04T14:38:44.540783Z",
"updated_at": "2022-09-04T14:38:44.540806Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n4.006098 0.071004 0.098143\n0.895957 4.091261 -0.005047\n-0.291601 -0.036606 17.388322\nCd H C O\n1 20 12 4\ndirect\n0.183181 0.060792 0.854035 Cd\n0.622433 0.744684 0.515515 H\n0.728414 0.213586 0.589137 H\n0.560580 0.408328 0.049519 H\n0.178208 0.292066 0.164575 H\n0.743561 0.377127 0.192569 H\n0.364816 0.268153 0.303886 H\n0.932942 0.345698 0.333800 H\n0.552763 0.238959 0.444890 H\n0.120375 0.316794 0.474518 H\n0.006040 0.294617 0.027521 H\n0.290870 0.300024 0.616044 H\n0.075357 0.821736 0.092080 H\n0.637767 0.908204 0.118944 H\n0.245630 0.804960 0.233601 H\n0.813225 0.882786 0.263217 H\n0.433015 0.776051 0.374308 H\n0.001145 0.853581 0.404225 H\n0.805679 0.713488 0.658538 H\n0.360263 0.827159 0.680579 H\n0.187827 0.829674 0.543539 H\n0.723838 0.701828 0.964507 C\n0.788829 0.504077 0.037622 C\n0.862812 0.706751 0.106809 C\n0.955281 0.494553 0.178251 C\n0.037634 0.683563 0.248461 C\n0.140706 0.467338 0.318893 C\n0.503376 0.415028 0.601289 C\n0.328361 0.438186 0.459649 C\n0.410765 0.627216 0.529849 C\n0.577473 0.617718 0.670462 C\n0.642621 0.419963 0.743573 C\n0.225261 0.654400 0.389217 C\n0.465075 0.947380 0.963682 O\n0.437375 0.498239 0.800800 O\n0.901434 0.174456 0.744378 O\n0.929184 0.623499 0.907296 O\n",
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],
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"formula_full": "Cd1 H20 C12 O4",
"formula_reduced": "CdH20(C3O)4",
"formula_anonymous": "AB4C12D20",
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},
{
"id": "jvasp-51363",
"created_at": "2022-09-04T14:36:33.288161Z",
"updated_at": "2022-09-04T14:36:33.288179Z",
"structure_string": "Li1 H1 F2\n1.0\n1.360752 3.700448 11.698500\n-0.999161 1.987191 3.990756\n-1.321616 -3.144804 -5.365164\nLi H F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.000001 H\n0.779131 0.188968 -0.000000 F\n0.220869 0.811033 0.000001 F\n",
"nsites": 4,
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"F"
],
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"formula_full": "Li1 H1 F2",
"formula_reduced": "LiHF2",
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},
{
"id": "jvasp-36010",
"created_at": "2022-09-04T14:36:32.972898Z",
"updated_at": "2022-09-04T14:36:32.972915Z",
"structure_string": "V1 H1\n1.0\n1.972386 1.972386 -0.000000\n1.972386 -0.000000 -1.972386\n0.000000 1.972386 -1.972386\nV H\n1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.500001 0.500001 0.500001 H\n",
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"elements": [
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},
{
"id": "jvasp-103982",
"created_at": "2022-09-04T14:36:44.183138Z",
"updated_at": "2022-09-04T14:36:44.183174Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.667005 0.045830 -0.242187\n-0.075379 4.249877 -0.100993\n-0.176729 -0.080424 15.235051\nCd H C O\n1 16 10 4\ndirect\n0.543400 0.668621 0.165894 Cd\n0.618081 0.908552 0.525852 H\n0.252097 0.409141 0.947053 H\n0.815881 0.567521 0.940698 H\n0.000960 0.440992 0.766327 H\n0.549653 0.483887 0.794159 H\n0.729204 0.430569 0.603047 H\n0.281036 0.434777 0.634970 H\n0.452250 0.401300 0.440156 H\n0.001034 0.362961 0.470216 H\n0.052328 0.946851 0.856619 H\n0.597640 0.996197 0.881864 H\n0.843304 0.928742 0.687645 H\n0.397852 0.948959 0.721032 H\n0.417728 0.862477 0.368206 H\n0.977998 0.812224 0.399779 H\n0.173848 0.897204 0.559771 H\n0.883489 0.233753 0.036215 C\n0.963170 0.342490 0.945500 C\n0.843189 0.125853 0.866760 C\n0.759081 0.306435 0.782091 C\n0.626782 0.095464 0.702913 C\n0.248465 0.229790 0.457957 C\n0.387237 0.059810 0.541236 C\n0.170901 0.994075 0.381414 C\n0.001122 0.107447 0.294204 C\n0.505948 0.276210 0.620290 C\n0.014611 0.414568 0.101934 O\n0.063195 0.928870 0.225778 O\n0.784243 0.336262 0.290557 O\n0.667995 0.007393 0.044516 O\n",
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{
"id": "jvasp-28374",
"created_at": "2022-09-04T14:35:52.395818Z",
"updated_at": "2022-09-04T14:35:52.395855Z",
"structure_string": "C2 N4\n1.0\n2.365102 0.000000 0.000000\n-1.182551 2.048240 0.000005\n0.000000 0.000059 9.477970\nC N\n2 4\ndirect\n0.000003 0.000006 0.916460 C\n-0.000003 -0.000006 0.083540 C\n0.666667 0.333334 0.463439 N\n0.333333 0.666667 0.536561 N\n0.666667 0.333335 0.863628 N\n0.333333 0.666666 0.136371 N\n",
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{
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"created_at": "2022-09-04T14:38:14.411727Z",
"updated_at": "2022-09-04T14:38:14.411759Z",
"structure_string": "Co4 N12\n1.0\n5.108212 -0.000000 -1.806026\n-2.554106 4.423841 -1.806026\n0.000000 0.000000 5.418077\nCo N\n4 12\ndirect\n0.500000 0.000000 -0.000000 Co\n-0.000000 -0.000000 0.500000 Co\n-0.000000 0.500000 -0.000001 Co\n0.499999 0.500000 0.499999 Co\n0.509773 0.884162 0.625611 N\n0.258549 0.884162 0.374387 N\n0.741450 0.115838 0.625612 N\n0.115838 0.374388 0.490226 N\n0.490226 0.115838 0.374388 N\n0.115837 0.625612 0.741450 N\n0.374388 0.258550 0.884162 N\n0.884161 0.625612 0.509773 N\n0.625611 0.741450 0.115837 N\n0.884161 0.374388 0.258549 N\n0.625611 0.509774 0.884161 N\n0.374387 0.490226 0.115837 N\n",
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},
{
"id": "jvasp-102004",
"created_at": "2022-09-04T14:36:59.751770Z",
"updated_at": "2022-09-04T14:36:59.751786Z",
"structure_string": "H28 C16 O10\n1.0\n6.239957 -0.000003 -0.239309\n-0.000003 6.151003 -0.000003\n-0.025027 -0.000006 10.765488\nH C O\n28 16 10\ndirect\n0.041979 0.749665 0.792703 H\n0.677868 0.864068 0.198492 H\n0.496000 0.221182 0.450485 H\n0.504003 0.721181 0.549515 H\n0.646699 0.332770 0.326652 H\n0.353303 0.832767 0.673348 H\n0.501669 0.508465 0.423029 H\n0.498333 0.008464 0.576972 H\n0.395297 0.295375 -0.002775 H\n0.604706 0.795374 0.002775 H\n0.560326 0.427821 0.116058 H\n0.439677 0.927819 0.883943 H\n0.668499 0.216541 0.022854 H\n0.331504 0.716540 0.977146 H\n0.322133 0.364067 0.801509 H\n0.121796 0.355323 0.506843 H\n0.958023 0.249667 0.207298 H\n0.878206 0.855324 0.493158 H\n0.090279 0.264795 0.063451 H\n0.591204 0.351384 0.680767 H\n0.408799 0.851385 0.319233 H\n0.909722 0.764795 0.936549 H\n0.169760 0.665202 0.169672 H\n0.046438 0.079423 0.659226 H\n0.953563 0.579423 0.340774 H\n0.164278 0.558138 0.625536 H\n0.835723 0.058139 0.374464 H\n0.830243 0.165202 0.830329 H\n0.501090 0.348632 0.379404 C\n0.498912 0.848631 0.620596 C\n0.525052 0.274055 0.067783 C\n0.474951 0.774054 0.932218 C\n0.930357 0.913748 0.403093 C\n0.069644 0.413748 0.596907 C\n0.916943 0.740124 0.300823 C\n0.083059 0.240124 0.699177 C\n0.901413 0.305775 0.785119 C\n0.255846 0.934149 0.300202 C\n0.744157 0.434148 0.699799 C\n0.288030 0.150150 0.227487 C\n0.711972 0.650148 0.772513 C\n0.078546 0.171646 0.149627 C\n0.921456 0.671646 0.850374 C\n0.098590 0.805775 0.214881 C\n0.018277 0.952391 0.117487 O\n0.981725 0.452391 0.882513 O\n0.312125 0.341361 0.298501 O\n0.687877 0.841360 0.701500 O\n0.712806 0.723509 0.238222 O\n0.528906 0.605595 0.844569 O\n0.287197 0.223508 0.761778 O\n0.844646 0.467009 0.582632 O\n0.471097 0.105596 0.155431 O\n0.155355 0.967009 0.417368 O\n",
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{
"id": "jvasp-101967",
"created_at": "2022-09-04T14:37:02.135688Z",
"updated_at": "2022-09-04T14:37:02.135697Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n4.007552 0.063583 0.101066\n1.006004 4.204570 0.045652\n-0.271822 0.023092 16.853480\nCd H C O\n1 20 12 4\ndirect\n0.325071 0.953537 0.857146 Cd\n0.702700 0.693036 0.514784 H\n0.828862 0.165146 0.588874 H\n0.426208 0.782179 0.015445 H\n0.202924 0.345056 0.145520 H\n0.794153 0.369845 0.188163 H\n0.436286 0.264405 0.293435 H\n0.011189 0.317018 0.329097 H\n0.643390 0.208542 0.440006 H\n0.212828 0.272659 0.472757 H\n0.587566 0.389172 0.053666 H\n0.391008 0.242222 0.617683 H\n0.979097 0.899116 0.086149 H\n0.584558 0.926383 0.134986 H\n0.266209 0.808873 0.227851 H\n0.844131 0.859093 0.264638 H\n0.494719 0.744284 0.370215 H\n0.065696 0.807407 0.403713 H\n0.899557 0.640848 0.662882 H\n0.451032 0.752224 0.685207 H\n0.268159 0.768486 0.545032 H\n0.905097 0.532294 0.965606 C\n0.659094 0.608520 0.035427 C\n0.803509 0.755108 0.106879 C\n0.974187 0.514747 0.170420 C\n0.072728 0.676181 0.243965 C\n0.206210 0.448178 0.312848 C\n0.598990 0.359057 0.602445 C\n0.413693 0.397855 0.457012 C\n0.495873 0.573905 0.529733 C\n0.671536 0.547502 0.674527 C\n0.738808 0.341103 0.748424 C\n0.294534 0.618373 0.385974 C\n0.135780 0.273529 0.965528 O\n0.528266 0.407541 0.807374 O\n-0.002055 0.101283 0.747872 O\n0.871201 0.743985 0.909429 O\n",
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{
"id": "jvasp-28383",
"created_at": "2022-09-04T14:36:33.956254Z",
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"structure_string": "C2 N4\n1.0\n3.316293 -0.000000 0.000000\n-0.000000 3.316293 0.000000\n-0.000000 -0.000000 4.172816\nC N\n2 4\ndirect\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.000000 C\n0.154343 0.345656 0.181608 N\n0.345656 0.845656 0.818393 N\n0.845656 0.654343 0.181608 N\n0.654343 0.154343 0.818393 N\n",
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"formula_reduced": "CN2",
"formula_anonymous": "AB2",
"energy_above_hull": 5.038348833333333,
"spacegroup": 113
},
{
"id": "jvasp-101969",
"created_at": "2022-09-04T14:37:03.211668Z",
"updated_at": "2022-09-04T14:37:03.211696Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.884237 0.060889 0.996410\n0.969921 4.201700 0.264656\n-0.139488 0.102302 17.366804\nCd H C O\n1 20 12 4\ndirect\n0.469476 0.970536 0.858316 Cd\n0.188781 0.709663 0.515973 H\n0.240256 0.182165 0.589964 H\n0.413082 0.798928 0.016820 H\n0.058032 0.362450 0.146819 H\n0.607237 0.387594 0.189443 H\n0.143707 0.281989 0.294651 H\n0.683728 0.334240 0.330318 H\n0.203993 0.225953 0.441197 H\n0.741443 0.289766 0.473975 H\n0.535586 0.406659 0.055069 H\n0.774387 0.259475 0.618932 H\n0.894891 0.915802 0.087380 H\n0.452078 0.943496 0.136231 H\n0.039721 0.825688 0.229088 H\n0.581588 0.875860 0.265910 H\n0.125400 0.761158 0.371461 H\n0.663665 0.823874 0.404974 H\n0.238514 0.656623 0.663910 H\n0.768580 0.768704 0.686374 H\n0.724753 0.784903 0.546272 H\n0.941295 0.549130 0.966933 C\n0.625012 0.625619 0.036766 C\n0.698453 0.772689 0.108175 C\n0.805144 0.531679 0.171686 C\n0.830239 0.693616 0.245223 C\n0.894723 0.464961 0.314073 C\n-0.002448 0.375498 0.603608 C\n0.957797 0.414481 0.458220 C\n0.967234 0.591072 0.530940 C\n-0.001151 0.564376 0.675646 C\n-0.008365 0.357326 0.749524 C\n0.909760 0.635662 0.387214 C\n0.172477 0.290435 0.967084 O\n0.721350 0.423975 0.808547 O\n0.250867 0.116633 0.748837 O\n0.963704 0.760895 0.910555 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 1.9991969909687943,
"density_atomic": 0.1307499213543269,
"volume": 282.9829618002716,
"volume_molar": 4.605846563899833,
"formula_full": "Cd1 H20 C12 O4",
"formula_reduced": "CdH20(C3O)4",
"formula_anonymous": "AB4C12D20",
"energy_above_hull": 4.595710371621623,
"spacegroup": 1
}
]
}