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{
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{
"id": "jvasp-101961",
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"structure_string": "Cd1 H14 C9 O4\n1.0\n4.022758 0.104233 0.428257\n1.073276 4.187673 0.294830\n0.058064 -0.055964 13.365775\nCd H C O\n1 14 9 4\ndirect\n0.502744 0.972637 0.831660 Cd\n0.472249 0.936414 0.436277 H\n0.886899 0.129446 0.177975 H\n0.509300 0.141526 0.121314 H\n0.709757 0.774129 0.277757 H\n0.790246 0.409144 0.348285 H\n0.100783 0.926614 0.380521 H\n0.509527 0.386330 0.515662 H\n0.942956 0.621402 0.084856 H\n0.509255 0.715144 0.053192 H\n0.204286 0.656971 0.212390 H\n0.285215 0.290686 0.282142 H\n0.124452 0.978343 0.587253 H\n0.796543 0.787137 0.591647 H\n0.109941 0.401500 0.472504 H\n0.863690 0.335540 0.970647 C\n0.738735 0.518171 0.066670 C\n0.647231 0.292365 0.152819 C\n0.411809 0.462866 0.242338 C\n0.264636 0.552227 0.495077 C\n0.344141 0.772919 0.406886 C\n0.079483 0.739004 0.588447 C\n0.188900 0.582028 0.689277 C\n0.583048 0.602504 0.317797 C\n0.134039 0.098785 0.971659 O\n0.080197 0.754333 0.767995 O\n0.390308 0.300475 0.691644 O\n0.686958 0.414828 0.894135 O\n",
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{
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"structure_string": "V2 H2\n1.0\n2.609331 0.000000 0.000000\n-1.304666 2.465949 0.000000\n0.000000 -0.000000 4.964943\nV H\n2 2\ndirect\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.327761 0.655524 0.250000 H\n0.672237 0.344477 0.750000 H\n",
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{
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"structure_string": "H24 C16 O8\n1.0\n5.073944 -0.057272 0.587773\n0.834787 5.786277 0.908845\n0.263129 -0.055492 13.061668\nH C O\n24 16 8\ndirect\n0.920553 0.268231 0.902384 H\n0.909297 0.825909 0.523368 H\n0.639755 0.613125 0.940226 H\n0.360245 0.386877 0.059774 H\n0.721930 0.969618 0.359938 H\n0.278070 0.030383 0.640062 H\n0.501620 0.541245 0.315357 H\n0.498380 0.458756 0.684643 H\n0.715585 0.544024 0.410291 H\n0.284415 0.455977 0.589709 H\n0.353356 0.928459 0.198962 H\n0.646644 0.071542 0.801039 H\n0.090703 0.174092 0.476633 H\n0.563818 0.810833 0.769075 H\n0.436182 0.189168 0.230925 H\n0.268630 0.923201 0.927567 H\n0.731370 0.076801 0.072433 H\n0.083453 0.928461 0.822397 H\n0.079447 0.731770 0.097616 H\n0.918923 0.355146 0.719141 H\n0.081077 0.644855 0.280859 H\n0.038305 0.592416 0.755436 H\n-0.038304 0.407585 0.244565 H\n0.916547 0.071541 0.177603 H\n0.320112 0.928234 0.411020 C\n0.679888 0.071767 0.588980 C\n0.566557 0.883316 0.335684 C\n0.433443 0.116685 0.664316 C\n0.664446 0.626881 0.332879 C\n0.335554 0.373120 0.667121 C\n0.510189 0.006760 0.226385 C\n0.489810 0.993241 0.773615 C\n0.090708 0.407338 0.748208 C\n0.764982 -0.013539 0.150707 C\n0.235017 0.013539 0.849293 C\n0.881289 0.731671 0.143132 C\n0.118711 0.268330 0.856869 C\n0.711242 0.633230 0.079953 C\n0.288757 0.366772 0.920047 C\n0.909292 0.592663 0.251792 C\n0.825319 0.221618 0.550635 O\n0.467760 0.485144 0.880388 O\n0.532240 0.514857 0.119612 O\n0.239475 0.309956 0.022523 O\n0.760524 0.690046 0.977477 O\n0.733068 0.854129 0.571021 O\n0.266932 0.145872 0.428979 O\n0.174680 0.778383 0.449365 O\n",
"nsites": 48,
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],
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{
"id": "jvasp-7633",
"created_at": "2022-09-04T14:36:58.781711Z",
"updated_at": "2022-09-04T14:36:58.781727Z",
"structure_string": "Si1 O2\n1.0\n2.802661 -0.000000 1.618117\n0.934221 2.642375 1.618117\n0.000000 0.000000 3.236234\nSi O\n1 2\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.749999 0.750001 O\n0.250000 0.250000 0.250000 O\n",
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{
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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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"created_at": "2022-09-04T14:38:28.157579Z",
"updated_at": "2022-09-04T14:38:28.157601Z",
"structure_string": "Be2 B1\n1.0\n2.803122 0.000000 1.618383\n0.934374 2.642809 1.618383\n-0.000000 -0.000000 3.236767\nBe B\n2 1\ndirect\n0.749998 0.750000 0.750000 Be\n0.249999 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 B\n",
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{
"id": "jvasp-44609",
"created_at": "2022-09-04T14:38:30.456168Z",
"updated_at": "2022-09-04T14:38:30.456195Z",
"structure_string": "Li7 Co5 O12\n1.0\n4.868905 0.084679 -0.068534\n2.201531 4.343577 0.068534\n-0.560099 0.894291 9.182267\nLi Co O\n7 5 12\ndirect\n0.251262 0.251262 0.750000 Li\n0.181697 0.647059 0.509892 Li\n0.309927 0.850484 0.988490 Li\n0.647058 0.181697 0.990108 Li\n0.850482 0.309928 0.511510 Li\n0.752782 0.752784 0.250000 Li\n0.916449 0.916451 0.750000 Li\n0.422538 0.422539 0.250000 Co\n0.510653 -0.007071 0.504354 Co\n0.578940 0.578941 0.750000 Co\n0.082873 0.082873 0.250000 Co\n-0.007071 0.510653 0.995647 Co\n0.766282 0.074309 0.364747 O\n0.929715 0.252624 0.872073 O\n0.252623 0.929717 0.627927 O\n0.168173 0.336864 0.373848 O\n0.336863 0.168173 0.126152 O\n0.281231 0.545544 0.875323 O\n0.545543 0.281232 0.624677 O\n0.428873 0.743265 0.364295 O\n0.743263 0.428874 0.135705 O\n0.645387 0.830136 0.879486 O\n0.830134 0.645388 0.620515 O\n0.074308 0.766284 0.135253 O\n",
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{
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"created_at": "2022-09-04T14:35:44.345157Z",
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"structure_string": "Li1 H1\n1.0\n2.449180 0.000000 1.414034\n0.816393 2.309109 1.414034\n0.000000 0.000000 2.828070\nLi H\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.500000 0.499999 H\n",
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{
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"structure_string": "H28 C18 O6\n1.0\n5.123639 -0.033102 -0.240263\n-0.480650 6.687884 -0.558554\n-0.008419 0.241520 12.123594\nH C O\n28 18 6\ndirect\n0.001682 0.359155 0.716449 H\n0.119838 0.480112 0.381364 H\n0.880162 0.519888 0.618636 H\n0.546113 0.878480 0.852790 H\n0.388709 0.828796 0.263670 H\n0.611291 0.171203 0.736330 H\n0.714942 0.880938 0.322518 H\n0.285058 0.119062 0.677483 H\n0.821334 0.203157 0.448873 H\n0.178666 0.796843 0.551127 H\n0.562708 0.361277 0.473230 H\n0.437292 0.638722 0.526770 H\n0.559640 0.447547 0.274848 H\n0.440361 0.552453 0.725152 H\n0.453888 0.121520 0.147211 H\n0.992377 0.825875 0.744728 H\n0.198007 0.477167 0.051178 H\n0.801993 0.522833 0.948822 H\n0.777896 0.984355 0.023416 H\n0.222104 0.015645 0.976584 H\n0.594846 0.783487 0.078021 H\n0.405154 0.216513 0.921980 H\n0.917880 0.857067 0.133538 H\n0.082120 0.142933 0.866462 H\n0.875678 0.643186 0.417819 H\n0.124322 0.356814 0.582181 H\n-0.001682 0.640844 0.283551 H\n0.007623 0.174125 0.255272 H\n0.626539 0.058772 0.184898 C\n0.095710 0.650298 0.877418 C\n0.904290 0.349702 0.122582 C\n0.735077 0.912558 0.100081 C\n0.942872 0.546057 0.350408 C\n0.264923 0.087442 0.899919 C\n0.373461 0.941228 0.815102 C\n0.057128 0.453943 0.649592 C\n0.542979 0.948224 0.287032 C\n0.647050 0.263392 0.410742 C\n0.453298 0.089535 0.376152 C\n0.546702 0.910465 0.623848 C\n0.352951 0.736608 0.589258 C\n0.731576 0.380826 0.311120 C\n0.268424 0.619174 0.688880 C\n0.829851 0.234230 0.220711 C\n0.170149 0.765770 0.779289 C\n0.457021 0.051776 0.712969 C\n0.840743 0.601249 0.880863 O\n0.762634 0.933532 0.583700 O\n0.237366 0.066468 0.416300 O\n0.260970 0.602632 0.947318 O\n0.739030 0.397368 0.052682 O\n0.159257 0.398750 0.119137 O\n",
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{
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"created_at": "2022-09-04T14:38:52.446903Z",
"updated_at": "2022-09-04T14:38:52.446932Z",
"structure_string": "Li1 H1 N1\n1.0\n3.626412 1.239983 0.000000\n0.979583 3.109847 0.000000\n0.000000 0.000000 2.385001\nLi H N\n1 1 1\ndirect\n0.379395 0.090875 0.000000 Li\n-0.186627 0.219085 0.000000 H\n0.014248 -0.175167 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:38:48.778555Z",
"updated_at": "2022-09-04T14:38:48.778589Z",
"structure_string": "Li2 O1\n1.0\n7.040120 1.089747 0.062432\n-2.580083 -1.855968 0.228493\n2.303039 -0.780688 -2.124271\nLi O\n2 1\ndirect\n0.373495 -0.084592 0.484916 Li\n-0.127630 0.413592 0.487185 Li\n0.122935 0.164484 -0.013975 O\n",
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{
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"created_at": "2022-09-04T14:37:00.752890Z",
"updated_at": "2022-09-04T14:37:00.752911Z",
"structure_string": "H28 C18 O6\n1.0\n5.922727 0.126021 -0.333927\n-2.802695 5.151430 -0.166336\n0.219659 0.173473 13.462286\nH C O\n28 18 6\ndirect\n0.080943 0.180966 0.970960 H\n0.593612 0.176688 0.404867 H\n0.406389 0.823311 0.595133 H\n0.515777 0.222271 0.555196 H\n-0.016594 0.536390 0.416759 H\n0.016594 0.463610 0.583241 H\n0.834453 0.708672 0.471837 H\n0.165548 0.291328 0.528162 H\n0.507010 0.754590 0.233237 H\n0.492991 0.245409 0.766763 H\n0.361688 0.498408 0.313464 H\n0.638313 0.501592 0.686535 H\n0.448976 0.211985 0.053078 H\n0.551025 0.788014 0.946922 H\n0.484224 0.777728 0.444804 H\n0.278076 0.836877 0.939988 H\n0.702313 0.381046 0.973180 H\n0.297688 0.618953 0.026819 H\n0.179322 0.880365 0.309322 H\n0.820679 0.119634 0.690678 H\n0.013774 0.056005 0.338697 H\n0.986227 0.943994 0.661302 H\n0.889535 0.372145 0.249324 H\n0.110466 0.627854 0.750676 H\n0.558029 0.263183 0.237655 H\n0.441972 0.736816 0.762345 H\n0.919058 0.819033 0.029040 H\n0.721925 0.163122 0.060012 H\n0.004506 0.897116 0.290643 C\n0.343778 0.691644 0.952150 C\n0.656223 0.308355 0.047850 C\n0.810042 0.561221 0.414491 C\n0.530017 0.682696 0.305700 C\n0.189959 0.438778 0.585509 C\n0.995495 0.102884 0.709357 C\n0.469984 0.317303 0.694300 C\n0.014604 0.970368 0.182972 C\n0.771118 0.515911 0.127594 C\n0.899352 0.766070 0.106397 C\n0.100649 0.233929 0.893603 C\n0.228883 0.484088 0.872406 C\n0.742082 0.434090 0.232904 C\n0.257919 0.565909 0.767096 C\n0.770601 0.644158 0.310620 C\n0.229400 0.355842 0.689379 C\n0.985397 0.029631 0.817027 C\n0.458393 0.133282 0.618595 O\n0.404768 0.671601 0.559698 O\n0.595233 0.328398 0.440302 O\n0.874541 0.799849 0.838576 O\n0.125460 0.200151 0.161423 O\n0.541609 0.866717 0.381405 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.358151690459569,
"density_atomic": 0.1249391454205194,
"volume": 416.20262268465757,
"volume_molar": 4.82005918940034,
"formula_full": "H28 C18 O6",
"formula_reduced": "H14(C3O)3",
"formula_anonymous": "A3B9C14",
"energy_above_hull": 4.789890403846154,
"spacegroup": 2
}
]
}