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{
"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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"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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"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",
"nsites": 16,
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"volume": 132.53518286931728,
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"formula_full": "Li4 Co2 Ni2 O8",
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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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"elements": [
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],
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"formula_full": "Li6 Mn2 Co2 O10",
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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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"density_atomic": 0.12074776781522699,
"volume": 157.3528053046459,
"volume_molar": 4.987372329081328,
"formula_full": "Cd1 H8 C6 O4",
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"spacegroup": 1
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{
"id": "jvasp-122020",
"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",
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],
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"density": 4.40510914496008,
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"volume": 198.75292200601618,
"volume_molar": 4.987158636589712,
"formula_full": "Li7 Mn2 Co3 O12",
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"spacegroup": 6
},
{
"id": "jvasp-44747",
"created_at": "2022-09-04T14:38:09.014954Z",
"updated_at": "2022-09-04T14:38:09.014989Z",
"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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"volume": 132.41501061929546,
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"formula_full": "Li4 Mg1 Co3 O8",
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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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"volume": 132.4141444743756,
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"formula_full": "Li4 Mn3 Co1 O8",
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{
"id": "jvasp-104729",
"created_at": "2022-09-04T14:36:49.136806Z",
"updated_at": "2022-09-04T14:36:49.136836Z",
"structure_string": "Li2 Co1 Ni1 O4\n1.0\n4.846799 0.003106 0.888545\n4.010915 2.721035 0.888545\n-0.103624 -0.031869 5.004053\nLi Co Ni O\n2 1 1 4\ndirect\n0.748865 0.748863 0.745572 Li\n0.251137 0.251136 0.254429 Li\n0.500001 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.609598 0.609597 0.139135 O\n0.112586 0.112585 0.616754 O\n0.887417 0.887415 0.383247 O\n0.390404 0.390402 0.860866 O\n",
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},
{
"id": "jvasp-32555",
"created_at": "2022-09-04T14:36:59.306492Z",
"updated_at": "2022-09-04T14:36:59.306528Z",
"structure_string": "B2 H18 C6 O6\n1.0\n6.937307 0.000000 -0.000000\n-3.468654 6.007883 0.000000\n0.000000 -0.000000 6.353983\nB H C O\n2 18 6 6\ndirect\n0.000000 0.000000 0.250000 B\n0.000000 0.000000 0.750000 B\n0.855867 0.573508 0.391659 H\n0.439433 0.511918 0.250000 H\n0.927515 0.439432 0.750000 H\n0.144134 0.426492 0.608341 H\n0.717642 0.144134 0.391659 H\n0.855867 0.573508 0.108341 H\n0.717642 0.144134 0.108341 H\n0.488082 0.927514 0.250000 H\n0.282359 0.855866 0.891658 H\n0.426492 0.282358 0.108341 H\n0.144134 0.426492 0.891658 H\n0.573508 0.717641 0.608341 H\n0.573508 0.717641 0.891658 H\n0.072486 0.560567 0.250000 H\n0.560568 0.488081 0.750000 H\n0.511919 0.072486 0.750000 H\n0.426492 0.282358 0.391659 H\n0.282359 0.855866 0.608341 H\n0.630493 0.669326 0.750000 C\n0.330674 0.961164 0.750000 C\n0.961166 0.630492 0.250000 C\n0.038835 0.369507 0.750000 C\n0.669327 0.038835 0.250000 C\n0.369507 0.330673 0.250000 C\n0.772309 0.903645 0.250000 O\n0.131336 0.227691 0.250000 O\n0.096355 0.868663 0.250000 O\n0.227691 0.096355 0.750000 O\n0.868664 0.772308 0.750000 O\n0.903646 0.131336 0.750000 O\n",
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},
{
"id": "jvasp-118459",
"created_at": "2022-09-04T14:38:44.863365Z",
"updated_at": "2022-09-04T14:38:44.863391Z",
"structure_string": "Li2 H1 N1\n1.0\n1.785077 1.030615 2.998664\n-1.785077 1.030615 2.998664\n0.000000 -2.061229 2.998664\nLi H N\n2 1 1\ndirect\n0.282565 0.282565 0.282566 Li\n0.747129 0.747129 0.747133 Li\n0.088827 0.088827 0.088827 H\n0.974472 0.974472 0.974477 N\n",
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},
{
"id": "jvasp-112191",
"created_at": "2022-09-04T14:38:44.105376Z",
"updated_at": "2022-09-04T14:38:44.105401Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n3.996250 -0.251134 -0.348763\n-0.481280 4.711320 -0.310853\n0.513128 1.090021 16.233324\nH Pb C O\n20 1 12 4\ndirect\n0.648471 0.486773 0.377566 H\n0.989567 0.389032 0.479233 H\n0.146031 0.280780 0.901520 H\n0.544941 0.269641 0.950954 H\n0.384374 0.496362 0.778858 H\n0.799878 0.495543 0.819067 H\n0.603351 0.690241 0.646040 H\n0.019241 0.689542 0.686391 H\n0.816522 0.865229 0.510957 H\n0.229559 0.852586 0.551448 H\n0.023702 0.013960 0.372807 H\n0.422621 -0.032937 0.414921 H\n0.292362 0.822703 0.896231 H\n0.700532 0.800755 0.938709 H\n0.511846 0.026424 0.759471 H\n0.929423 0.026547 0.799307 H\n0.743242 0.219014 0.620674 H\n0.160248 0.215094 0.660357 H\n0.251888 0.506775 0.327745 H\n0.403378 0.367247 0.518045 H\n0.857298 0.854120 0.151052 Pb\n0.203922 0.429473 0.024713 C\n0.347181 0.404702 0.941476 C\n0.487489 0.683779 0.900454 C\n0.596971 0.627131 0.814287 C\n0.714454 0.894734 0.765260 C\n0.818738 0.823443 0.679830 C\n0.256299 0.128895 0.404299 C\n0.038563 -0.004821 0.543170 C\n0.174499 0.241389 0.487656 C\n0.423908 0.356679 0.347044 C\n0.531445 0.229956 0.269106 C\n0.941104 0.082865 0.627781 C\n-0.021738 0.229202 0.045436 O\n0.765711 0.367403 0.229063 O\n0.388094 -0.022860 0.246572 O\n0.310514 0.651829 0.070180 O\n",
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],
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}
]
}