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{
"id": "jvasp-4783",
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"structure_string": "Fe2 N2\n1.0\n1.368280 -2.369931 0.000000\n1.368280 2.369931 0.000000\n0.000000 0.000000 4.976092\nFe N\n2 2\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n",
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{
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{
"id": "jvasp-112115",
"created_at": "2022-09-04T14:38:44.235275Z",
"updated_at": "2022-09-04T14:38:44.235300Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.702612 -0.144358 0.575068\n-1.034794 4.402592 -0.628361\n-0.144726 1.296573 12.330036\nCd H C O\n1 12 8 4\ndirect\n0.629415 0.562930 0.179050 Cd\n0.747809 0.852521 0.541566 H\n0.947536 0.714182 0.935931 H\n0.413177 0.737775 0.889125 H\n0.852284 0.783108 0.738319 H\n0.328515 0.819409 0.694719 H\n0.930697 0.306710 0.663349 H\n0.223863 0.884813 0.497505 H\n0.035071 0.241151 0.860565 H\n0.511176 0.273496 0.816556 H\n0.845639 0.388111 0.468923 H\n0.311303 0.411772 0.422120 H\n0.406888 0.342909 0.619714 H\n0.348616 0.013207 0.025051 C\n0.225231 0.879313 0.918219 C\n0.231461 0.108604 0.830725 C\n0.130402 0.951826 0.723657 C\n0.027525 0.017396 0.527358 C\n0.033645 0.246607 0.439848 C\n0.910272 0.112586 0.333031 C\n0.128745 0.174240 0.634405 C\n0.254841 0.836937 0.109492 O\n0.709918 0.837931 0.332173 O\n0.003938 0.288773 0.248572 O\n0.549092 0.287812 0.025939 O\n",
"nsites": 25,
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{
"id": "jvasp-57390",
"created_at": "2022-09-04T14:37:50.922335Z",
"updated_at": "2022-09-04T14:37:50.922364Z",
"structure_string": "Li4 Ni2 O6\n1.0\n4.820336 0.000527 -0.805924\n-2.607189 4.054406 -0.805924\n-0.006297 -0.011538 4.959707\nLi Ni O\n4 2 6\ndirect\n0.336745 0.663256 0.500001 Li\n-0.000000 -0.000000 0.500000 Li\n0.663256 0.336745 0.500001 Li\n0.500001 0.500001 0.000001 Li\n0.166835 0.833166 0.000001 Ni\n0.833166 0.166836 0.000001 Ni\n0.574878 0.930952 0.223930 O\n0.425123 0.069049 0.776072 O\n0.779576 0.779576 0.772749 O\n0.930952 0.574878 0.223930 O\n0.069049 0.425123 0.776072 O\n0.220425 0.220425 0.227254 O\n",
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{
"id": "jvasp-54685",
"created_at": "2022-09-04T14:37:54.177663Z",
"updated_at": "2022-09-04T14:37:54.177690Z",
"structure_string": "Fe4 H4 O8\n1.0\n0.000000 2.903543 -0.029268\n9.897508 0.000000 0.000000\n0.000000 -0.045717 -4.493083\nFe H O\n4 4 8\ndirect\n-0.000094 0.616686 0.711292 Fe\n0.000093 0.116686 0.288707 Fe\n0.499988 0.345758 0.760119 Fe\n0.500010 0.845758 0.239881 Fe\n0.000083 0.359767 0.234129 H\n-0.000084 0.859767 0.765871 H\n0.499851 0.583937 0.173351 H\n0.500147 0.083937 0.826649 H\n0.000066 0.288539 0.068671 O\n-0.000067 0.788539 0.931328 O\n0.499872 0.678284 0.468136 O\n0.500125 0.178284 0.531864 O\n-0.000058 0.439779 0.545712 O\n0.000057 0.939779 0.454287 O\n0.499911 0.548291 0.960819 O\n0.500087 0.048291 0.039181 O\n",
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{
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"created_at": "2022-09-04T14:36:15.419809Z",
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"structure_string": "Li8 Ni4 O12\n1.0\n4.744639 0.000397 1.171953\n2.372097 4.235563 0.585449\n-0.648801 0.001136 9.478982\nLi Ni O\n8 4 12\ndirect\n0.672888 0.164033 0.500221 Li\n0.836961 0.835946 0.000230 Li\n0.999982 0.499993 0.500006 Li\n0.915952 0.168106 0.749999 Li\n0.084048 0.831896 0.250000 Li\n0.163079 0.164035 0.999776 Li\n0.500025 0.499994 0.999993 Li\n0.327094 0.835944 0.499771 Li\n0.417148 0.165695 0.250001 Ni\n0.750330 0.499331 0.250001 Ni\n0.249667 0.500677 0.750001 Ni\n0.582849 0.834314 0.750001 Ni\n0.878596 0.523732 0.862065 O\n0.046111 0.187787 0.363489 O\n0.121403 0.476278 0.137934 O\n0.309493 0.167945 0.638064 O\n0.402310 0.476278 0.362065 O\n0.522571 0.167946 0.861935 O\n0.233908 0.812219 0.863489 O\n0.766093 0.187787 0.136511 O\n0.477431 0.832062 0.138063 O\n0.597685 0.523731 0.637934 O\n0.690499 0.832063 0.361936 O\n0.953884 0.812219 0.636509 O\n",
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{
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"created_at": "2022-09-04T14:38:41.784085Z",
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"structure_string": "Li8 Co6 O14\n1.0\n10.186223 -0.027924 0.817544\n-9.125665 4.525721 0.817544\n-0.003092 -0.013115 4.925349\nLi Co O\n8 6 14\ndirect\n0.858757 0.141245 0.499999 Li\n0.286620 0.713382 0.499999 Li\n0.713382 0.286620 0.499999 Li\n0.141245 0.858756 0.499999 Li\n0.567466 0.432536 0.499999 Li\n0.000001 0.000001 0.500000 Li\n0.432536 0.567465 0.499999 Li\n0.500000 0.500000 -0.000001 Li\n0.213991 0.786009 -0.000001 Co\n0.786010 0.213991 -0.000001 Co\n0.641295 0.358706 -0.000001 Co\n0.070195 0.929805 -0.000001 Co\n0.929806 0.070195 -0.000001 Co\n0.358706 0.641295 -0.000001 Co\n0.826948 0.674229 0.775362 O\n0.383457 0.097621 0.781406 O\n0.954482 0.524999 0.781937 O\n0.524998 0.954481 0.781937 O\n0.097621 0.383456 0.781406 O\n0.173054 0.325773 0.224636 O\n0.780394 0.780394 0.229032 O\n0.902381 0.616545 0.218592 O\n0.475004 0.045521 0.218061 O\n0.045521 0.475003 0.218061 O\n0.616545 0.902381 0.218592 O\n0.219608 0.219608 0.770966 O\n0.325773 0.173054 0.224636 O\n0.674229 0.826948 0.775362 O\n",
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{
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"created_at": "2022-09-04T14:38:45.378277Z",
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"structure_string": "Sr1 H16 O10\n1.0\n6.153468 0.026599 -0.180846\n0.001097 6.160391 -0.019546\n-0.079906 0.093402 5.753237\nSr H O\n1 16 10\ndirect\n-0.000022 -0.001919 -0.004872 Sr\n0.079148 0.714870 0.478700 H\n0.256977 0.630626 0.317029 H\n0.947598 0.475130 0.213381 H\n0.529227 -0.012017 0.226984 H\n0.600958 0.742619 0.267409 H\n0.367950 0.291478 0.298426 H\n0.285982 0.096156 0.448716 H\n0.706158 0.399907 0.247423 H\n0.743265 0.365379 0.673104 H\n0.293714 0.596393 0.742560 H\n0.052209 0.521206 0.776170 H\n0.470840 0.008160 0.763529 H\n0.399328 0.253552 0.723094 H\n0.713998 0.900028 0.541846 H\n0.631825 0.704516 0.691819 H\n-0.079127 0.281346 0.511043 H\n0.660319 0.891234 0.230889 O\n0.299328 0.140688 0.283412 O\n0.894689 0.296193 0.678588 O\n0.148661 0.649797 0.795799 O\n0.511186 0.486193 0.626569 O\n0.700444 0.855336 0.707055 O\n0.488929 0.509976 0.363688 O\n0.851078 0.346583 0.193749 O\n0.339827 0.104988 0.759581 O\n0.105514 0.699799 0.311234 O\n",
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{
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"created_at": "2022-09-04T14:38:43.589118Z",
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"structure_string": "Ti1 H26 C14 O4\n1.0\n4.853996 0.061355 0.212739\n1.765758 7.159087 2.207886\n0.171611 0.213997 10.562369\nTi H C O\n1 26 14 4\ndirect\n0.618159 0.363711 0.181904 Ti\n0.385449 0.601297 0.607585 H\n0.477865 0.514436 0.380746 H\n0.531415 0.264009 0.439260 H\n0.706647 0.261909 0.968304 H\n0.338065 0.390807 0.949753 H\n0.530079 0.714364 0.698627 H\n0.192060 0.410509 0.368669 H\n0.520870 0.988724 0.495593 H\n0.177671 0.953405 0.539371 H\n0.197087 0.793089 0.363003 H\n0.542810 0.831409 0.319555 H\n0.819567 0.240050 0.588948 H\n0.616648 0.514655 0.914380 H\n0.199204 0.389917 0.627262 H\n0.254157 0.052364 0.721395 H\n0.560057 0.039472 0.901002 H\n0.586688 0.798825 0.926702 H\n0.671393 0.879640 0.130331 H\n0.105895 0.104964 0.864818 H\n0.983962 0.948169 0.060200 H\n0.827875 0.900633 0.721209 H\n0.642614 0.285353 0.730953 H\n0.946079 0.718687 0.544694 H\n0.815884 0.586257 0.463770 H\n0.999935 0.455093 0.758058 H\n0.103977 0.774771 0.839892 H\n0.844410 0.855730 0.061285 C\n0.980684 0.429414 0.662106 C\n0.712048 0.901001 0.922029 C\n0.930241 0.904368 0.810446 C\n0.051723 0.079310 0.773378 C\n0.821842 0.612691 0.560232 C\n0.853109 0.259491 0.685541 C\n0.014837 0.654166 0.112887 C\n0.383910 0.892418 0.501676 C\n0.521182 0.698316 0.598911 C\n0.205413 0.080074 0.268921 C\n0.422736 0.393996 0.363345 C\n0.552239 0.389446 0.978095 C\n0.337237 0.885832 0.359914 C\n0.931311 0.132372 0.259441 O\n0.874167 0.523778 0.150752 O\n0.281181 0.617514 0.116778 O\n0.363573 0.184395 0.206992 O\n",
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"formula_full": "Ti1 H26 C14 O4",
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{
"id": "jvasp-118981",
"created_at": "2022-09-04T14:38:52.544312Z",
"updated_at": "2022-09-04T14:38:52.544346Z",
"structure_string": "Li4 Co2 O6\n1.0\n2.746274 0.091965 -0.662850\n-0.515235 5.578561 -1.378033\n0.060679 0.023588 6.286607\nLi Co O\n4 2 6\ndirect\n0.658991 0.339406 0.817552 Li\n0.341006 0.660594 0.182448 Li\n0.000000 0.000000 0.500000 Li\n-0.000001 0.500000 0.500000 Li\n0.662792 0.826806 0.825429 Co\n0.337205 0.173193 0.174572 Co\n0.171258 0.614296 0.841970 O\n0.826099 0.939471 0.151811 O\n0.488749 0.243330 0.477500 O\n0.173898 0.060528 0.848189 O\n0.828739 0.385703 0.158030 O\n0.511248 0.756669 0.522500 O\n",
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"formula_full": "Li4 Co2 O6",
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{
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"created_at": "2022-09-04T14:36:48.563547Z",
"updated_at": "2022-09-04T14:36:48.563583Z",
"structure_string": "Fe2 H2 O4\n1.0\n3.849370 0.000000 0.000000\n0.000000 5.634187 0.717523\n0.000000 -6.009570 2.214406\nFe H O\n2 2 4\ndirect\n0.250000 0.889256 0.250210 Fe\n0.750000 0.110745 0.749790 Fe\n0.250000 0.769778 0.750779 H\n0.750000 0.230223 0.249221 H\n0.250000 0.162531 0.749925 O\n0.750000 0.837470 0.250075 O\n0.250000 0.596502 0.750464 O\n0.750000 0.403499 0.249536 O\n",
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"formula_full": "Fe2 H2 O4",
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{
"id": "jvasp-112117",
"created_at": "2022-09-04T14:38:44.510978Z",
"updated_at": "2022-09-04T14:38:44.511007Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.855210 0.019031 -0.226362\n-0.552241 4.323129 -0.567902\n-0.249571 -0.028419 15.038359\nCd H C O\n1 16 10 4\ndirect\n0.480044 0.038907 0.147716 Cd\n0.503252 0.858316 0.526525 H\n0.212635 0.628690 0.921456 H\n0.808239 0.644161 0.966089 H\n0.927217 0.507223 0.764118 H\n0.509178 0.521008 0.801937 H\n0.644270 0.403810 0.603314 H\n0.221115 0.394294 0.639392 H\n0.366399 0.299622 0.440943 H\n0.936288 0.257422 0.474067 H\n0.011621 0.064715 0.853622 H\n0.602615 0.098548 0.895510 H\n0.752596 0.961134 0.690271 H\n0.334178 0.966173 0.728863 H\n0.276409 0.750405 0.362743 H\n0.852109 0.702520 0.396838 H\n0.081137 0.839022 0.563474 H\n0.135851 0.367486 0.029257 C\n-0.003941 0.485374 0.945341 C\n0.825867 0.231204 0.870600 C\n0.704784 0.362925 0.785774 C\n0.553454 0.114783 0.707359 C\n0.160637 0.131523 0.459587 C\n0.292740 -0.000190 0.543413 C\n0.056044 0.876938 0.379691 C\n0.902155 0.981163 0.295090 C\n0.427819 0.247932 0.623194 C\n0.403443 0.515523 0.078188 O\n0.968532 0.844893 0.217868 O\n0.688722 0.181581 0.299385 O\n-0.002036 0.108580 0.048823 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.072570552646454,
"density_atomic": 0.12375812199795191,
"volume": 250.488610359755,
"volume_molar": 4.866057001171739,
"formula_full": "Cd1 H16 C10 O4",
"formula_reduced": "CdH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.525729798387096,
"spacegroup": 1
}
]
}