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{
"id": "jvasp-121315",
"created_at": "2022-09-04T14:38:50.125888Z",
"updated_at": "2022-09-04T14:38:50.125915Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n2.836684 0.132196 -0.021309\n-0.266295 5.763017 -0.077624\n0.062273 -0.050098 8.082644\nLi Mn Co O\n4 3 1 8\ndirect\n0.000001 0.500000 0.000000 Li\n0.500016 0.757153 0.245158 Li\n0.499983 0.242847 0.754841 Li\n-0.000000 -0.000000 0.500000 Li\n0.499977 0.256466 0.250763 Mn\n0.000000 0.500000 0.500000 Mn\n0.500022 0.743535 0.749236 Mn\n0.000000 0.000000 0.000000 Co\n0.500198 0.766909 0.987795 O\n0.000194 0.021338 0.241175 O\n0.000224 0.508795 0.743844 O\n0.500221 0.263510 0.494131 O\n0.499801 0.233092 0.012204 O\n-0.000223 0.491205 0.256156 O\n-0.000193 0.978663 0.758825 O\n0.499778 0.736491 0.505869 O\n",
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{
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"structure_string": "Li4 Mg1 Co3 O8\n1.0\n-1.621484 2.498140 4.873401\n0.000000 2.978240 -4.873401\n-4.968775 1.507052 -2.425743\nLi Mg Co O\n4 1 3 8\ndirect\n0.500000 -0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 -0.000001 0.500000 Li\n0.000000 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.738532 0.477063 0.784405 O\n0.726815 0.975958 0.774898 O\n0.249144 0.498287 0.774898 O\n0.249144 0.975958 0.774898 O\n0.750856 0.024042 0.225102 O\n0.750856 0.501712 0.225102 O\n0.273185 0.024041 0.225102 O\n0.261468 0.522937 0.215595 O\n",
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{
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"created_at": "2022-09-04T14:38:51.533510Z",
"updated_at": "2022-09-04T14:38:51.533540Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.854618 -0.000000 0.000000\n0.000000 4.917614 0.074790\n-0.000000 -0.032692 14.157802\nLi Mn Co O\n7 2 3 12\ndirect\n-0.000000 0.002203 0.485604 Li\n0.500000 0.816148 0.188893 Li\n-0.000000 0.659528 0.834793 Li\n-0.000000 0.337149 0.179709 Li\n0.500000 0.171924 0.831839 Li\n0.500000 0.516292 0.479290 Li\n-0.000000 0.667869 0.333689 Li\n-0.000000 0.993971 0.000787 Mn\n0.500000 0.837057 0.665698 Mn\n-0.000000 0.336475 0.666901 Co\n0.500000 0.168000 0.333150 Co\n0.500000 0.495287 0.000016 Co\n0.500000 0.158916 0.071174 O\n-0.000000 0.015317 0.258857 O\n0.500000 0.831434 0.924417 O\n-0.000000 0.671021 0.594351 O\n-0.000000 0.327259 0.925376 O\n0.500000 0.170921 0.596880 O\n0.500000 0.474125 0.255025 O\n-0.000000 0.999455 0.742155 O\n0.500000 0.861667 0.411656 O\n-0.000000 0.662326 0.070840 O\n-0.000000 0.320844 0.407438 O\n0.500000 0.504808 0.741465 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 198.75292200601618,
"volume_molar": 4.987158636589712,
"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-101955",
"created_at": "2022-09-04T14:36:48.896460Z",
"updated_at": "2022-09-04T14:36:48.896481Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.591659 -0.032549 0.377704\n0.023593 4.216852 0.204187\n-0.125085 0.030368 10.377131\nCd H C O\n1 8 6 4\ndirect\n0.639252 0.717956 0.204048 Cd\n0.357538 0.513872 0.505744 H\n0.885219 0.550366 0.549809 H\n0.357847 0.970363 0.613406 H\n0.398099 0.463909 0.748716 H\n0.505331 0.983774 0.880280 H\n0.059459 0.842633 0.868961 H\n0.872869 0.982216 0.648662 H\n0.915716 0.436026 0.786194 H\n0.073517 0.165439 0.011036 C\n0.216963 0.062604 0.877449 C\n0.165556 0.294103 0.762676 C\n0.000006 0.263764 0.394684 C\n0.101084 0.373915 0.523688 C\n0.124228 0.130577 0.636254 C\n0.158931 0.978496 0.107847 O\n0.783855 0.031998 0.388802 O\n0.116012 0.446410 0.293802 O\n0.850140 0.393413 0.023458 O\n",
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],
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"formula_full": "Cd1 H8 C6 O4",
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"formula_anonymous": "AB4C6D8",
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},
{
"id": "jvasp-122007",
"created_at": "2022-09-04T14:38:54.509757Z",
"updated_at": "2022-09-04T14:38:54.509784Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.886562 -0.002388 1.026375\n4.066407 2.709766 1.026375\n-0.029924 -0.009049 12.494933\nLi Mn Co O\n6 2 2 10\ndirect\n0.701530 0.701530 0.103196 Li\n0.102828 0.102828 0.318996 Li\n0.497483 0.497483 0.494913 Li\n0.902688 0.902688 0.691118 Li\n0.300233 0.300232 0.892438 Li\n0.793699 0.793700 0.407675 Li\n0.000187 0.000187 -0.003604 Mn\n0.402642 0.402642 0.207851 Mn\n0.599911 0.599911 0.798712 Co\n0.198238 0.198238 0.596752 Co\n0.562805 0.562804 0.656176 O\n0.040634 0.040633 0.141803 O\n0.454970 0.454970 0.334574 O\n0.830167 0.830167 0.557426 O\n0.231327 0.231326 0.749409 O\n0.638953 0.638952 0.948306 O\n0.364113 0.364114 0.046873 O\n0.769979 0.769979 0.242336 O\n0.146501 0.146500 0.463152 O\n0.961120 0.961120 0.851886 O\n",
"nsites": 20,
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"chemical_system": "Co-Li-Mn-O",
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"volume": 165.66314960579,
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"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 8
},
{
"id": "jvasp-113205",
"created_at": "2022-09-04T14:38:44.378814Z",
"updated_at": "2022-09-04T14:38:44.378843Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n4.944488 0.015567 -2.930829\n-1.586276 4.680539 -2.935004\n-0.024057 -0.015567 5.747794\nLi Co Ni O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500001 0.000000 Li\n-0.000001 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 0.500000 0.000000 Co\n-0.000000 -0.000000 0.499999 Co\n0.500000 -0.000000 0.499999 Ni\n0.000000 0.000000 0.000000 Ni\n0.770164 0.750160 0.020005 O\n0.767270 0.249405 0.982133 O\n0.232729 0.214863 0.482134 O\n0.769845 0.249841 0.520004 O\n0.230154 0.750159 0.479996 O\n0.767270 0.785137 0.517866 O\n0.232729 0.750595 0.017866 O\n0.229836 0.249840 0.979994 O\n",
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"elements": [
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],
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"density_atomic": 0.12072266136137123,
"volume": 132.53518286931728,
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"formula_full": "Li4 Co2 Ni2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-44363",
"created_at": "2022-09-04T14:38:07.396023Z",
"updated_at": "2022-09-04T14:38:07.396038Z",
"structure_string": "Li8 Fe1 O6\n1.0\n5.247752 -0.069114 -0.030914\n2.336342 4.745002 0.037197\n2.336739 1.792731 4.963826\nLi Fe O\n8 1 6\ndirect\n0.227772 0.515269 0.357955 Li\n0.103214 0.757458 0.662254 Li\n0.483826 0.100684 0.643027 Li\n0.375551 0.333079 0.977697 Li\n0.624448 0.666920 0.022305 Li\n0.516173 0.899315 0.356976 Li\n0.896784 0.242541 0.337748 Li\n0.772226 0.484730 0.642047 Li\n0.000000 0.000000 0.000000 Fe\n0.104205 0.354832 0.769702 O\n0.214567 0.923567 0.234763 O\n0.587462 0.257162 0.244971 O\n0.412537 0.742837 0.755031 O\n0.785432 0.076432 0.765239 O\n0.895794 0.645168 0.230300 O\n",
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],
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"volume": 124.26108156203726,
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"formula_full": "Li8 Fe1 O6",
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"formula_anonymous": "AB6C8",
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"spacegroup": 2
},
{
"id": "jvasp-90731",
"created_at": "2022-09-04T14:36:21.754804Z",
"updated_at": "2022-09-04T14:36:21.754828Z",
"structure_string": "Li2 H4 N2\n1.0\n-1.639412 -5.201203 -0.465815\n-1.639412 5.201203 -0.465815\n-1.794911 0.000000 -4.396247\nLi H N\n2 4 2\ndirect\n0.153277 0.186375 0.323603 Li\n0.186375 0.153276 0.823604 Li\n0.756879 0.429380 0.196678 H\n0.429380 0.756879 0.696678 H\n0.582245 0.910098 0.950399 H\n0.910099 0.582245 0.450399 H\n0.569777 0.769906 0.823596 N\n0.769906 0.569777 0.323595 N\n",
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],
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"volume": 66.27543066037764,
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"formula_full": "Li2 H4 N2",
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"spacegroup": 15
},
{
"id": "jvasp-101528",
"created_at": "2022-09-04T14:36:44.615563Z",
"updated_at": "2022-09-04T14:36:44.615578Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n2.749206 0.047864 -0.778614\n-0.338926 4.847865 -0.902255\n-0.077529 0.045839 4.979046\nLi Mn Co O\n2 1 1 4\ndirect\n0.252470 0.757449 0.505096 Li\n0.747529 0.242549 0.494904 Li\n0.500000 0.499999 -0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.611614 0.865192 0.222963 O\n0.112652 0.370873 0.225001 O\n0.887347 0.629126 0.774999 O\n0.388385 0.134806 0.777037 O\n",
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],
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"volume": 66.2769047570964,
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"formula_full": "Li2 Mn1 Co1 O4",
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},
{
"id": "jvasp-101960",
"created_at": "2022-09-04T14:36:48.245584Z",
"updated_at": "2022-09-04T14:36:48.245611Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.772675 0.036518 -0.108410\n-1.897997 4.200704 -0.938773\n0.021858 -1.403808 13.343596\nCd H C O\n1 12 8 4\ndirect\n0.741662 0.877896 0.182007 Cd\n0.131325 0.861461 0.513509 H\n0.334619 0.493258 0.933391 H\n0.849115 0.423699 0.906105 H\n0.304986 0.177667 0.725819 H\n-0.161163 0.177608 0.717246 H\n0.006146 0.566377 0.642404 H\n0.715463 0.939187 0.532281 H\n0.146556 0.879775 0.855409 H\n0.654585 0.811117 0.833033 H\n0.687750 0.246709 0.433804 H\n0.283591 0.336174 0.452678 H\n0.537138 0.559737 0.646004 H\n0.967612 0.269615 0.031083 C\n0.035724 0.307853 0.924385 C\n-0.046181 -0.010985 0.836398 C\n-0.003280 0.032158 0.728596 C\n0.831570 0.755772 0.529862 C\n0.588824 0.441990 0.439789 C\n0.578723 0.486252 0.332695 C\n-0.163289 0.708686 0.637370 C\n0.072711 0.523804 0.113495 O\n0.426879 0.235282 0.249150 O\n0.725721 0.777709 0.331221 O\n0.803377 0.979877 0.033302 O\n",
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],
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"volume_molar": 4.989734371252376,
"formula_full": "Cd1 H12 C8 O4",
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},
{
"id": "jvasp-111357",
"created_at": "2022-09-04T14:38:49.872205Z",
"updated_at": "2022-09-04T14:38:49.872231Z",
"structure_string": "Li1 Fe1 O2\n1.0\n2.937289 -0.000000 0.000000\n0.000000 2.937289 0.000000\n-0.000000 -0.000000 3.841550\nLi Fe O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n",
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"elements": [
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"volume": 33.143612894298386,
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"formula_full": "Li1 Fe1 O2",
"formula_reduced": "LiFeO2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-116509",
"created_at": "2022-09-04T14:38:43.130071Z",
"updated_at": "2022-09-04T14:38:43.130098Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.848644 -0.000000 0.000000\n0.000000 4.918736 0.071595\n-0.000000 -0.356164 14.187849\nLi Mn Co O\n7 2 3 12\ndirect\n0.499999 0.838124 0.347721 Li\n0.499999 0.161877 0.652279 Li\n0.499999 0.500000 -0.000000 Li\n-0.000000 0.349457 0.355494 Li\n-0.000000 0.650545 0.644506 Li\n0.000000 0.000000 0.000000 Li\n0.499999 0.500001 0.500000 Li\n-0.000000 0.670313 0.167616 Mn\n-0.000000 0.329688 0.832384 Mn\n0.499999 0.169938 0.166116 Co\n0.499999 0.830063 0.833884 Co\n0.000000 0.000000 0.500000 Co\n-0.000000 0.996178 0.763985 O\n0.499999 0.503804 0.238549 O\n0.499999 0.845307 0.574238 O\n0.499999 0.166743 0.909057 O\n0.000000 0.003824 0.236015 O\n-0.000000 0.305573 0.578716 O\n-0.000000 0.661348 0.908182 O\n0.499999 0.154694 0.425762 O\n0.499999 0.496198 0.761451 O\n0.499999 0.833259 0.090942 O\n-0.000000 0.694428 0.421284 O\n-0.000000 0.338654 0.091818 O\n",
"nsites": 24,
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],
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"formula_full": "Li7 Mn2 Co3 O12",
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}
]
}