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{
"id": "mp-1175655",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.022655 0.000000 0.000000\n0.310494 5.860605 0.000000\n1.832953 0.392141 9.588543\nLi Mn Co O\n9 2 5 16\ndirect\n0.247578 0.752391 0.251854 Li\n0.242783 0.999579 0.740818 Li\n0.244522 0.246054 0.253505 Li\n0.757217 0.000421 0.259182 Li\n0.752422 0.247609 0.748146 Li\n0.746113 0.502972 0.256655 Li\n0.253887 0.497028 0.743345 Li\n0.755478 0.753946 0.746495 Li\n0.000000 0.000000 0.500000 Li\n0.000373 0.750055 0.999679 Mn\n0.999627 0.249945 0.000321 Mn\n0.000000 0.500000 0.500000 Co\n0.506470 0.245535 0.498445 Co\n0.500000 0.500000 0.000000 Co\n0.493530 0.754465 0.501555 Co\n0.500000 0.000000 0.000000 Co\n0.142336 0.516824 0.118787 O\n0.154053 0.745838 0.612206 O\n0.142234 0.016708 0.119597 O\n0.634550 0.767206 0.114751 O\n0.599965 0.996125 0.607242 O\n0.632772 0.266319 0.114309 O\n0.143390 0.262190 0.609859 O\n0.611911 0.490229 0.607385 O\n0.400035 0.003875 0.392758 O\n0.365450 0.232794 0.885249 O\n0.388089 0.509771 0.392615 O\n0.845947 0.254162 0.387794 O\n0.857664 0.483176 0.881213 O\n0.856610 0.737810 0.390141 O\n0.367228 0.733681 0.885691 O\n0.857766 0.983292 0.880403 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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},
{
"id": "mp-1174026",
"created_at": "2022-09-04T14:42:55.745925Z",
"structure_string": "Li6 Co4 O10\n1.0\n1.459881 6.291090 0.000000\n-1.459881 6.291090 0.000000\n0.000000 1.726720 9.603680\nLi Co O\n6 4 10\ndirect\n0.903719 0.903719 0.299853 Li\n0.096281 0.096281 0.700147 Li\n0.301741 0.301741 0.096346 Li\n0.500000 0.500000 0.500000 Li\n0.698259 0.698259 0.903654 Li\n0.000000 0.000000 0.000000 Li\n0.405952 0.405952 0.807443 Co\n0.594048 0.594048 0.192557 Co\n0.801177 0.801177 0.600104 Co\n0.198823 0.198823 0.399896 Co\n0.655669 0.655669 0.542650 O\n0.853781 0.853781 0.936520 O\n0.057099 0.057099 0.339429 O\n0.262727 0.262727 0.746130 O\n0.463262 0.463262 0.156178 O\n0.146219 0.146219 0.063480 O\n0.344331 0.344331 0.457350 O\n0.536738 0.536738 0.843822 O\n0.737273 0.737273 0.253870 O\n0.942901 0.942901 0.660571 O\n",
"nsites": 20,
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],
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"density": 4.117084850676752,
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"volume": 176.40505702428374,
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"formula_full": "Li6 Co4 O10",
"formula_reduced": "Li3Co2O5",
"formula_anonymous": "A2B3C5",
"energy": -123.3243207,
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"updated_at": "2021-11-28T01:35:58.388000Z",
"spacegroup": 12
},
{
"id": "mp-1174051",
"created_at": "2022-09-04T14:45:21.104918Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.985012 0.000000 0.000000\n0.000000 5.001064 0.000000\n0.000000 2.198258 9.453816\nLi Co O\n5 3 8\ndirect\n0.500000 0.753997 0.748444 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.246003 0.251556 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.244137 0.760678 Co\n0.000000 0.755863 0.239322 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.369420 0.865762 O\n0.000000 0.590973 0.629048 O\n0.500000 0.855054 0.377070 O\n0.000000 0.087621 0.138896 O\n0.500000 0.144946 0.622930 O\n0.000000 0.409027 0.370952 O\n0.500000 0.630580 0.134238 O\n0.000000 0.912379 0.861104 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.99459691209751,
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"volume": 141.12879684743498,
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"formula_full": "Li5 Co3 O8",
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"energy": -97.25064707,
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"spacegroup": 10
},
{
"id": "mp-1175841",
"created_at": "2022-09-04T14:44:59.472507Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.916385 0.000000 0.000000\n-1.649812 -6.235637 0.000000\n-1.884729 0.329589 -7.651733\nLi Mn Co O\n9 2 5 16\ndirect\n0.120501 0.626561 0.867756 Li\n0.749805 0.245157 0.742359 Li\n0.001821 0.501756 0.499222 Li\n0.627886 0.119172 0.386540 Li\n0.876993 0.376665 0.128314 Li\n0.500606 0.002801 0.998747 Li\n0.377736 0.876144 0.616417 Li\n0.248488 0.749172 0.257312 Li\n0.871595 0.877365 0.621848 Li\n0.004659 0.001097 0.997918 Mn\n0.626314 0.623061 0.869344 Mn\n0.243736 0.248536 0.747263 Co\n0.498354 0.502262 0.500032 Co\n0.123074 0.125726 0.379565 Co\n0.749862 0.751487 0.257506 Co\n0.378556 0.372513 0.126346 Co\n0.932783 0.697292 0.045073 O\n0.546910 0.323594 0.924883 O\n0.777877 0.564613 0.694296 O\n0.425374 0.199328 0.552862 O\n0.677603 0.446946 0.299539 O\n0.304647 0.072492 0.176787 O\n0.172476 0.959380 0.826628 O\n0.051721 0.824351 0.421462 O\n0.321483 0.558456 0.701799 O\n0.958172 0.194110 0.573189 O\n0.202403 0.423357 0.320261 O\n0.836665 0.047575 0.186175 O\n0.070311 0.301551 0.955267 O\n0.695007 0.926671 0.830737 O\n0.559443 0.791351 0.433921 O\n0.467143 0.669452 0.060629 O\n",
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"elements": [
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"volume": 282.29101805349904,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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{
"id": "mp-1287572",
"created_at": "2022-09-04T14:47:07.275779Z",
"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.852605 -0.007748 -0.030179\n-2.976922 -1.694832 -9.548126\n-2.933420 -5.064289 -0.017755\nLi Co Ni O\n8 6 2 16\ndirect\n0.744092 0.751380 0.755994 Li\n0.255921 0.248618 0.243995 Li\n0.252387 0.749279 0.246480 Li\n0.747614 0.250711 0.753526 Li\n0.246769 0.747230 0.747720 Li\n0.753340 0.252770 0.252371 Li\n0.743829 0.755080 0.249400 Li\n0.256205 0.244921 0.750586 Li\n0.999947 0.500017 0.499967 Co\n0.499995 0.000014 0.999973 Co\n0.499945 0.000007 0.499987 Co\n0.500099 0.500025 0.999864 Co\n0.999997 0.000006 0.500005 Co\n0.999979 0.500008 0.000040 Co\n0.499727 0.499889 0.500387 Ni\n0.000016 0.000212 0.000105 Ni\n0.148275 0.616061 0.116549 O\n0.642864 0.114866 0.644203 O\n0.357122 0.885150 0.355710 O\n0.851872 0.383935 0.883353 O\n0.845318 0.883828 0.890837 O\n0.379797 0.386407 0.350265 O\n0.107910 0.611002 0.637773 O\n0.607136 0.104769 0.139393 O\n0.621496 0.611155 0.116721 O\n0.140806 0.106853 0.612209 O\n0.859144 0.893134 0.387829 O\n0.378527 0.388762 0.883297 O\n0.392847 0.895237 0.860555 O\n0.892094 0.388996 0.362183 O\n0.620222 0.613462 0.649578 O\n0.154719 0.116217 0.109151 O\n",
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"elements": [
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"formula_full": "Li8 Co6 Ni2 O16",
"formula_reduced": "Li4Co3NiO8",
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"energy": -200.38564142,
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{
"id": "mp-757340",
"created_at": "2022-09-04T14:44:15.585061Z",
"structure_string": "Al19 Cr1 O30\n1.0\n-4.820305 0.000000 0.000000\n2.409151 4.598340 0.000000\n-0.004457 -1.720664 -19.900329\nAl Cr O\n19 1 30\ndirect\n0.494239 0.987482 0.071209 Al\n0.606937 0.213447 0.230125 Al\n0.593147 0.186101 0.370684 Al\n0.193334 0.384203 0.171775 Al\n0.706871 0.413805 0.529587 Al\n0.692955 0.386012 0.670295 Al\n0.006978 0.013917 0.429750 Al\n0.892775 0.785658 0.271299 Al\n0.907878 0.815017 0.131066 Al\n0.993040 0.986115 0.570432 Al\n0.092334 0.185072 0.868848 Al\n0.107042 0.213641 0.729089 Al\n0.807083 0.612898 0.828939 Al\n0.306875 0.613803 0.329901 Al\n0.406749 0.813854 0.629424 Al\n0.506239 0.013940 0.928211 Al\n0.293206 0.586283 0.470535 Al\n0.393086 0.785228 0.769878 Al\n0.790792 0.585122 0.969145 Al\n0.208997 0.418940 0.029902 Cr\n0.456210 0.300146 0.450024 O\n0.167946 0.641489 0.114075 O\n0.633239 0.960789 0.289033 O\n0.235300 0.152762 0.092587 O\n0.572551 0.838722 0.411270 O\n0.744967 0.099994 0.150582 O\n0.943595 0.499169 0.749578 O\n0.667572 0.709229 0.050084 O\n0.855990 0.099793 0.649781 O\n0.223287 0.767838 0.988071 O\n0.627620 0.560906 0.189302 O\n0.027557 0.361114 0.388858 O\n0.827665 0.960976 0.788318 O\n0.566661 0.439035 0.311485 O\n0.966312 0.238692 0.511168 O\n0.033716 0.761219 0.488802 O\n0.752829 0.234414 0.010330 O\n0.433696 0.561227 0.688424 O\n0.972276 0.638614 0.611090 O\n0.172116 0.038608 0.212773 O\n0.373199 0.438326 0.810296 O\n0.349811 0.299240 0.945805 O\n0.144071 0.899883 0.350336 O\n0.255472 0.897851 0.849039 O\n0.055590 0.499276 0.250530 O\n0.427477 0.161167 0.588675 O\n0.366208 0.038348 0.710886 O\n0.765806 0.839010 0.910689 O\n0.836861 0.361721 0.888098 O\n0.543847 0.699906 0.549919 O\n",
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"formula_full": "Al19 Cr1 O30",
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{
"id": "mp-1175611",
"created_at": "2022-09-04T14:47:24.576037Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.900945 0.000000 0.000000\n-0.137090 10.109200 0.000000\n-1.206713 -4.294289 9.626945\nLi Mn Co O\n9 2 5 16\ndirect\n0.127541 0.686113 0.252016 Li\n0.875879 0.824407 0.757808 Li\n0.616973 0.941381 0.244899 Li\n0.622833 0.438333 0.250005 Li\n0.377167 0.561667 0.749995 Li\n0.124121 0.175593 0.242192 Li\n0.872459 0.313887 0.747984 Li\n0.383027 0.058619 0.755101 Li\n0.500000 0.000000 0.000000 Li\n0.001698 0.756343 0.002340 Mn\n0.998302 0.243657 0.997660 Mn\n0.751898 0.875019 0.500021 Co\n0.248102 0.124981 0.499979 Co\n0.747953 0.375445 0.500064 Co\n0.500000 0.500000 0.000000 Co\n0.252047 0.624555 0.499936 Co\n0.546802 0.708548 0.106368 O\n0.326916 0.840120 0.616100 O\n0.059991 0.948340 0.117768 O\n0.046073 0.464540 0.105879 O\n0.818994 0.590342 0.616238 O\n0.550128 0.225498 0.111300 O\n0.316151 0.342649 0.617697 O\n0.823803 0.093525 0.614731 O\n0.683849 0.657351 0.382303 O\n0.449872 0.774502 0.888700 O\n0.176197 0.906475 0.385269 O\n0.181006 0.409658 0.383762 O\n0.953927 0.535460 0.894121 O\n0.673084 0.159880 0.383900 O\n0.453198 0.291452 0.893632 O\n0.940009 0.051660 0.882232 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -209.58811958,
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{
"id": "mp-1175725",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.913776 0.000000 0.000000\n-2.628998 -5.890192 0.000000\n-2.877564 0.150013 -8.105327\nLi Mn Co O\n9 2 5 16\ndirect\n0.735540 0.754885 0.245899 Li\n0.252052 0.996950 0.505111 Li\n0.266384 0.753105 0.248397 Li\n0.748623 0.998256 0.501434 Li\n0.741992 0.248898 0.750777 Li\n0.259012 0.246144 0.754366 Li\n0.244981 0.503374 0.998385 Li\n0.753248 0.500262 0.994675 Li\n0.499794 0.997921 0.998059 Li\n0.001861 0.999103 0.997420 Mn\n0.496626 0.245198 0.249045 Mn\n0.996735 0.499138 0.500881 Co\n0.502329 0.753392 0.750769 Co\n0.987833 0.243209 0.248346 Co\n0.498926 0.501894 0.500531 Co\n0.015277 0.757194 0.751793 Co\n0.141745 0.020863 0.241086 O\n0.606991 0.260853 0.489127 O\n0.617464 0.014547 0.252737 O\n0.106510 0.264445 0.482583 O\n0.112512 0.510532 0.738614 O\n0.612976 0.515234 0.736862 O\n0.659288 0.773741 0.989926 O\n0.111694 0.757759 0.988375 O\n0.385623 0.490414 0.262469 O\n0.889141 0.736356 0.511132 O\n0.843503 0.468737 0.256956 O\n0.379920 0.733062 0.509130 O\n0.383599 0.982088 0.750106 O\n0.900963 0.997914 0.762798 O\n0.891963 0.240014 0.018145 O\n0.354894 0.234520 0.014063 O\n",
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"elements": [
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"volume": 282.33509315014,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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{
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{
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"structure_string": "Li2 Co1 O2\n1.0\n1.576510 -2.730596 0.000000\n1.576510 2.730596 0.000000\n0.000000 0.000000 5.124253\nLi Co O\n2 1 2\ndirect\n0.333333 0.666667 0.642531 Li\n0.666667 0.333333 0.357469 Li\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.237127 O\n0.666667 0.333333 0.762873 O\n",
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}