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{
"id": "jvasp-122027",
"created_at": "2022-09-04T14:38:51.745074Z",
"updated_at": "2022-09-04T14:38:51.745099Z",
"structure_string": "Li4 Fe2 B4 O12\n1.0\n4.014286 0.000000 2.317649\n1.338095 9.826797 2.317648\n0.000000 0.000000 4.635298\nLi Fe B O\n4 2 4 12\ndirect\n0.904242 0.287276 0.904242 Li\n0.404241 0.787276 0.404242 Li\n0.595759 0.212724 0.595759 Li\n0.095758 0.712724 0.095759 Li\n0.500000 0.500000 0.500001 Fe\n0.000000 0.000000 0.000000 Fe\n0.202504 0.392486 0.202505 B\n0.702504 0.892487 0.702506 B\n0.297496 0.107514 0.297496 B\n0.797496 0.607514 0.797496 B\n0.740739 0.884969 0.984227 O\n0.240739 0.384969 0.484226 O\n0.984226 0.884969 0.390067 O\n0.484226 0.384969 0.890067 O\n0.515774 0.615031 0.109934 O\n0.890067 0.384969 0.240739 O\n0.759261 0.615031 0.515775 O\n0.259261 0.115031 0.015774 O\n0.390066 0.884969 0.740740 O\n0.609934 0.115031 0.259261 O\n0.015774 0.115031 0.609934 O\n0.109933 0.615031 0.759262 O\n",
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{
"id": "jvasp-48654",
"created_at": "2022-09-04T14:36:04.082181Z",
"updated_at": "2022-09-04T14:36:04.082205Z",
"structure_string": "Li8 Cr4 O12\n1.0\n4.886768 0.001954 0.003325\n-0.002126 4.895910 0.000815\n-0.005886 -0.001235 8.336894\nLi Cr O\n8 4 12\ndirect\n0.500006 0.000087 0.076393 Li\n0.000007 0.000215 0.437729 Li\n0.000002 -0.000004 0.746880 Li\n0.499998 0.999934 0.767242 Li\n0.000005 0.499991 0.267248 Li\n0.500022 0.499914 0.246882 Li\n0.500005 0.500075 0.937724 Li\n0.999999 0.500192 0.576394 Li\n0.000016 0.499972 0.913923 Cr\n0.499980 0.499941 0.600199 Cr\n0.000008 -0.000036 0.100199 Cr\n0.499993 0.999936 0.413924 Cr\n0.282617 0.825849 0.581228 O\n0.749998 0.140511 0.257063 O\n0.717326 0.174087 0.581226 O\n0.782661 0.174095 0.932896 O\n0.282623 0.325856 0.432893 O\n0.217373 0.325869 0.081229 O\n0.249990 0.359472 0.757062 O\n0.749992 0.640492 0.757062 O\n0.782662 0.674103 0.081227 O\n0.717333 0.674093 0.432897 O\n0.217371 0.825863 0.932894 O\n0.249994 0.859490 0.257060 O\n",
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"spacegroup": 52
},
{
"id": "jvasp-112029",
"created_at": "2022-09-04T14:38:42.970262Z",
"updated_at": "2022-09-04T14:38:42.970287Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.462663 -0.075018 -0.045871\n-1.221714 4.313145 -0.197644\n0.104626 -0.036652 7.278432\nZn H C O\n1 4 4 4\ndirect\n0.359657 0.851040 0.271778 Zn\n0.574878 0.046915 0.678443 H\n0.061855 0.089304 0.754097 H\n0.657626 0.612714 0.789429 H\n0.144582 0.655072 0.865098 H\n0.029154 0.328950 0.515275 C\n0.868365 0.221471 0.701630 C\n0.851082 0.480528 0.841904 C\n0.690255 0.373068 0.028258 C\n0.958842 0.123867 0.379346 O\n0.234642 0.612132 0.502852 O\n0.760556 0.578163 0.164181 O\n0.484730 0.089891 0.040682 O\n",
"nsites": 13,
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"elements": [
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],
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"formula_full": "Zn1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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},
{
"id": "jvasp-47029",
"created_at": "2022-09-04T14:38:07.423738Z",
"updated_at": "2022-09-04T14:38:07.423764Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n2.821273 -3.006529 4.015278\n-2.829232 2.999042 4.015278\n-2.928629 -2.755481 4.019988\nLi Co Ni O\n4 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 -0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.770001 0.769827 0.980063 O\n0.232299 0.767680 0.481942 O\n0.767680 0.232298 0.981942 O\n0.769827 0.770001 0.480063 O\n0.230174 0.230000 0.519937 O\n0.232320 0.767702 0.018058 O\n0.767702 0.232320 0.518059 O\n0.230000 0.230174 0.019938 O\n",
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"volume": 132.95727354122548,
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"formula_full": "Li4 Co2 Ni2 O8",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-112920",
"created_at": "2022-09-04T14:38:45.276954Z",
"updated_at": "2022-09-04T14:38:45.276983Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.839562 0.000000 0.000000\n-0.000000 7.211195 3.602661\n0.000000 -0.164621 9.651550\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.835027 0.830600 Li\n0.500000 0.495902 0.510600 Li\n0.500000 0.169248 0.157889 Li\n0.000000 0.485260 0.988983 Li\n0.000000 0.178350 0.674199 Li\n0.000000 0.836720 0.335827 Li\n0.500000 0.333346 0.832126 Li\n0.000000 0.010142 0.997108 Mn\n0.000000 0.658175 0.668933 Mn\n0.000000 0.333809 0.332004 Mn\n0.500000 0.663291 0.166955 Mn\n0.500000 0.001130 0.502108 Co\n0.500000 0.071812 0.849533 O\n0.500000 0.757193 0.511834 O\n0.500000 0.416183 0.176582 O\n0.000000 0.747863 0.014662 O\n0.000000 0.437441 0.662294 O\n0.000000 0.086479 0.350093 O\n0.500000 0.594714 0.817047 O\n0.500000 0.249998 0.486273 O\n0.500000 0.909253 0.157009 O\n0.000000 0.229253 0.004565 O\n0.000000 0.916880 0.651068 O\n0.000000 0.582540 0.321704 O\n",
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],
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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"spacegroup": 6
},
{
"id": "jvasp-112248",
"created_at": "2022-09-04T14:38:47.397018Z",
"updated_at": "2022-09-04T14:38:47.397052Z",
"structure_string": "H24 C18 O6\n1.0\n6.428313 0.014809 -1.715442\n-1.317890 7.367518 -3.044616\n0.090201 0.017621 8.381136\nH C O\n24 18 6\ndirect\n0.510487 0.438654 0.720992 H\n0.764857 0.987409 -0.000282 H\n0.479046 0.030858 0.158839 H\n0.520954 0.969142 0.841162 H\n0.254741 0.099061 0.233422 H\n0.745259 0.900940 0.766579 H\n0.254306 0.529164 0.936833 H\n0.745694 0.470836 0.063167 H\n0.466939 0.693280 0.969189 H\n0.533060 0.306720 0.030811 H\n0.211401 0.679643 0.825691 H\n0.788598 0.320358 0.174309 H\n0.235143 0.012591 0.000282 H\n0.519426 0.121166 0.633017 H\n0.480573 0.878835 0.366983 H\n0.785556 0.500910 0.828283 H\n0.214444 0.499091 0.171717 H\n0.568774 0.328407 0.421472 H\n0.489512 0.561346 0.279008 H\n0.775889 0.518678 0.540972 H\n0.224111 0.481322 0.459029 H\n0.823160 0.998566 0.529264 H\n0.176840 0.001435 0.470736 H\n0.431226 0.671593 0.578528 H\n0.845162 0.143524 0.616981 C\n0.307136 -0.000160 0.126795 C\n0.692863 0.000160 0.873206 C\n0.297039 0.667589 0.949865 C\n0.702960 0.332411 0.050135 C\n0.326391 0.792767 0.291984 C\n0.673609 0.207233 0.708016 C\n0.154837 0.856477 0.383020 C\n0.135622 0.743153 0.490767 C\n0.711044 0.389352 0.538290 C\n0.288956 0.610648 0.461711 C\n0.336437 0.600300 0.288041 C\n0.663563 0.399700 0.711959 C\n0.247167 0.807327 0.109261 C\n0.752833 0.192673 0.890739 C\n0.958307 0.814442 0.225576 C\n0.041692 0.185559 0.774425 C\n0.864377 0.256847 0.509233 C\n0.223922 0.186815 0.770241 O\n0.988795 0.226369 0.928700 O\n0.011205 0.773632 0.071301 O\n0.984477 0.240654 0.416731 O\n0.015523 0.759346 0.583270 O\n0.776077 0.813186 0.229759 O\n",
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"formula_full": "H24 C18 O6",
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"spacegroup": 2
},
{
"id": "jvasp-100454",
"created_at": "2022-09-04T14:37:04.457070Z",
"updated_at": "2022-09-04T14:37:04.457095Z",
"structure_string": "Li2 Co1 Ni1 O4\n1.0\n2.838251 0.024092 0.026270\n-0.056414 4.735924 1.705158\n-0.046701 0.089136 4.973425\nLi Co Ni O\n2 1 1 4\ndirect\n0.000001 0.500000 0.500000 Li\n0.500000 0.000001 0.500000 Li\n0.500000 0.499999 0.000000 Co\n0.000000 -0.000000 0.000000 Ni\n0.000059 0.729048 0.769104 O\n-0.000057 0.270952 0.230896 O\n0.499986 0.248654 0.786648 O\n0.500015 0.751345 0.213352 O\n",
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"formula_full": "Li2 Co1 Ni1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 10
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{
"id": "jvasp-46902",
"created_at": "2022-09-04T14:38:00.801996Z",
"updated_at": "2022-09-04T14:38:00.802008Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n0.000000 4.966649 -0.041093\n2.859224 0.000000 0.000000\n0.000000 -1.643165 -4.662832\nLi Mn Co O\n2 1 1 4\ndirect\n-0.000001 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.499999 -0.000000 Mn\n0.499999 0.000000 0.500000 Co\n0.725522 0.000000 0.241971 O\n0.722386 0.499999 0.745650 O\n0.277613 0.499999 0.254349 O\n0.274477 0.000000 0.758028 O\n",
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"formula_full": "Li2 Mn1 Co1 O4",
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"spacegroup": 10
},
{
"id": "jvasp-11735",
"created_at": "2022-09-04T14:38:10.920889Z",
"updated_at": "2022-09-04T14:38:10.920916Z",
"structure_string": "Li4 Mn2 O6\n1.0\n4.864806 -0.000967 -0.820750\n-2.633774 4.090180 -0.820750\n-0.001993 -0.003654 5.008280\nLi Mn O\n4 2 6\ndirect\n0.338807 0.661194 0.500000 Li\n0.661195 0.338806 0.500000 Li\n0.500001 0.500000 0.000000 Li\n0.000001 0.000001 0.500000 Li\n0.167141 0.832860 0.000000 Mn\n0.832861 0.167139 0.000000 Mn\n0.068447 0.424262 0.774718 O\n0.575740 0.931554 0.225282 O\n0.779193 0.779192 0.771350 O\n0.220809 0.220809 0.228651 O\n0.424262 0.068446 0.774718 O\n0.931555 0.575739 0.225282 O\n",
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"formula_full": "Li4 Mn2 O6",
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"spacegroup": 12
},
{
"id": "jvasp-118995",
"created_at": "2022-09-04T14:38:31.990187Z",
"updated_at": "2022-09-04T14:38:31.990210Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.833755 -0.079083 0.042375\n0.133592 5.631183 1.307340\n-0.191595 -0.128884 12.441043\nLi Mn Co O\n7 4 1 12\ndirect\n0.000127 0.479354 0.017010 Li\n0.500040 0.328397 0.836746 Li\n0.500003 0.665831 0.166896 Li\n0.999909 0.848336 0.319731 Li\n0.499914 0.003446 0.496579 Li\n-0.000019 0.174936 0.662979 Li\n0.500005 0.165191 0.167759 Li\n0.000131 -0.001082 0.007223 Mn\n-0.000115 0.333487 0.327630 Mn\n0.500022 0.829597 0.832281 Mn\n0.000006 0.671182 0.666140 Mn\n0.499953 0.501951 0.499624 Co\n0.500350 0.225684 -0.001408 O\n0.000264 0.059040 0.836677 O\n-0.000026 0.412818 0.180397 O\n0.500144 0.562402 0.341940 O\n0.000166 0.727020 0.507852 O\n0.500250 0.903608 0.669901 O\n0.499855 0.767520 0.991424 O\n-0.000219 0.598224 0.827735 O\n0.000095 0.918582 0.153927 O\n0.499660 0.105754 0.335762 O\n-0.000278 0.278038 0.494330 O\n0.499780 0.440687 0.660868 O\n",
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{
"id": "jvasp-112116",
"created_at": "2022-09-04T14:38:43.064504Z",
"updated_at": "2022-09-04T14:38:43.064525Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.057142 0.196317 0.482377\n1.391549 4.532208 -0.212011\n-0.359528 0.282863 12.759564\nCd H C O\n1 14 9 4\ndirect\n0.493375 0.269030 0.177079 Cd\n0.121124 0.652768 0.537090 H\n0.260485 0.043001 0.841627 H\n0.857174 0.029099 0.897390 H\n0.054587 0.100713 0.660082 H\n0.644127 0.095093 0.713163 H\n0.715554 0.643794 0.592821 H\n0.825645 0.163162 0.472490 H\n0.547240 0.506455 0.899244 H\n0.145418 0.531245 0.966147 H\n0.338303 0.586484 0.721805 H\n0.928025 0.580241 0.774823 H\n0.518932 0.671814 0.421798 H\n0.366528 0.026968 0.367743 H\n0.426463 0.167046 0.538173 H\n0.394635 0.810359 0.033451 C\n0.301533 0.668195 0.937745 C\n0.115941 0.888694 0.859903 C\n0.078276 0.731278 0.757435 C\n0.675134 0.017624 0.497162 C\n0.863660 0.795962 0.574527 C\n0.589758 0.866703 0.399147 C\n0.891021 0.764317 0.312803 C\n0.903804 0.950084 0.677342 C\n0.280156 0.096073 0.045966 O\n0.102350 0.496460 0.313415 O\n0.932704 0.945114 0.244971 O\n0.591643 0.648358 0.096336 O\n",
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],
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"formula_full": "Cd1 H14 C9 O4",
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},
{
"id": "jvasp-111639",
"created_at": "2022-09-04T14:38:50.605522Z",
"updated_at": "2022-09-04T14:38:50.605557Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.837731 -0.121105 -0.023109\n-1.121985 7.318654 -1.914989\n0.066874 0.019263 8.037455\nLi Mn Co O\n6 2 2 10\ndirect\n0.587444 0.175395 0.764156 Li\n0.809643 0.618789 0.414183 Li\n0.000000 0.000000 0.000000 Li\n0.190353 0.381211 0.585816 Li\n0.412553 0.824605 0.235843 Li\n-0.000001 -0.000000 0.500000 Li\n0.801590 0.603177 0.898638 Mn\n0.198407 0.396823 0.101361 Mn\n0.597481 0.195009 0.301812 Co\n0.402516 0.804991 0.698187 Co\n0.601759 0.203721 0.533464 O\n0.209223 0.418144 0.862510 O\n0.398238 0.796279 0.466535 O\n0.608905 0.217588 0.056060 O\n0.809097 0.617805 0.668624 O\n0.011525 0.022816 0.251675 O\n-0.011528 0.977183 0.748324 O\n0.190900 0.382195 0.331375 O\n0.391092 0.782412 0.943939 O\n0.790773 0.581856 0.137489 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2961318434477285,
"density_atomic": 0.12050752836352935,
"volume": 165.96473491404578,
"volume_molar": 4.997314974242351,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 2.406831564137931,
"spacegroup": 12
}
]
}