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{
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{
"id": "mp-770691",
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"structure_string": "Li12 Al4 Fe4 O20\n1.0\n5.067524 0.000000 0.000000\n0.000000 5.338314 0.000000\n0.000000 0.000000 16.228865\nLi Al Fe O\n12 4 4 20\ndirect\n0.006222 0.663364 0.600903 Li\n0.006222 0.163364 0.899097 Li\n0.502839 0.328705 0.002232 Li\n0.502839 0.828705 0.497768 Li\n0.496198 0.327984 0.799161 Li\n0.496198 0.827984 0.700839 Li\n0.506222 0.336636 0.399097 Li\n0.506222 0.836636 0.100903 Li\n0.002839 0.671295 0.997768 Li\n0.002839 0.171295 0.502232 Li\n0.996198 0.172016 0.299161 Li\n0.996198 0.672016 0.200839 Li\n0.995409 0.165488 0.702412 Al\n0.995409 0.665488 0.797588 Al\n0.495409 0.334512 0.202412 Al\n0.495409 0.834512 0.297588 Al\n0.002491 0.168861 0.099433 Fe\n0.002491 0.668861 0.400567 Fe\n0.502491 0.331139 0.599433 Fe\n0.502491 0.831139 0.900567 Fe\n0.096460 0.347000 0.789458 O\n0.096460 0.847000 0.710542 O\n0.113897 0.354934 0.402463 O\n0.113897 0.854934 0.097537 O\n0.109671 0.305639 0.005531 O\n0.109671 0.805639 0.494469 O\n0.141701 0.324247 0.195783 O\n0.141701 0.824247 0.304217 O\n0.130113 0.300128 0.611167 O\n0.130113 0.800128 0.888833 O\n0.596460 0.653000 0.210542 O\n0.596460 0.153000 0.289458 O\n0.613897 0.645066 0.597537 O\n0.613897 0.145066 0.902463 O\n0.609671 0.194361 0.505531 O\n0.609671 0.694361 0.994469 O\n0.641701 0.175753 0.695783 O\n0.641701 0.675753 0.804217 O\n0.630113 0.199872 0.111167 O\n0.630113 0.699872 0.388833 O\n",
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"formula_full": "Li12 Al4 Fe4 O20",
"formula_reduced": "Li3AlFeO5",
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},
{
"id": "mp-1251093",
"created_at": "2022-09-04T14:45:35.210551Z",
"structure_string": "Li16 Al8 Fe8 O32\n1.0\n10.545837 0.000000 0.000000\n0.000000 5.354075 0.000000\n0.000000 0.000000 13.185968\nLi Al Fe O\n16 8 8 32\ndirect\n0.955655 0.944785 0.563028 Li\n0.959770 0.447133 0.936128 Li\n0.211574 0.873504 0.201009 Li\n0.211874 0.374450 0.299702 Li\n0.288426 0.873504 0.701009 Li\n0.288126 0.374450 0.799702 Li\n0.540230 0.447133 0.436128 Li\n0.544345 0.944785 0.063028 Li\n0.459770 0.552867 0.936128 Li\n0.455655 0.055215 0.563028 Li\n0.711874 0.625550 0.299702 Li\n0.711574 0.126496 0.201009 Li\n0.788126 0.625550 0.799702 Li\n0.788426 0.126496 0.701009 Li\n0.044345 0.055215 0.063028 Li\n0.040230 0.552867 0.436128 Li\n0.037129 0.956292 0.813230 Al\n0.207932 0.541877 0.057845 Al\n0.292068 0.541877 0.557845 Al\n0.462871 0.956292 0.313230 Al\n0.537129 0.043708 0.813230 Al\n0.707932 0.458123 0.057845 Al\n0.792068 0.458123 0.557845 Al\n0.962871 0.043708 0.313230 Al\n0.038410 0.453671 0.686628 Fe\n0.208275 0.040502 0.442786 Fe\n0.291725 0.040502 0.942786 Fe\n0.461590 0.453671 0.186628 Fe\n0.538410 0.546329 0.686628 Fe\n0.708275 0.959499 0.442786 Fe\n0.791725 0.959499 0.942786 Fe\n0.961590 0.546329 0.186628 Fe\n0.013748 0.361745 0.303256 O\n0.018840 0.882597 0.203322 O\n0.050133 0.430014 0.069325 O\n0.039434 0.925969 0.424452 O\n0.204026 0.012697 0.816672 O\n0.216906 0.509075 0.678418 O\n0.210088 0.397455 0.457187 O\n0.207014 0.875088 0.047475 O\n0.289912 0.397455 0.957187 O\n0.292986 0.875088 0.547475 O\n0.283094 0.509075 0.178418 O\n0.295974 0.012697 0.316672 O\n0.449867 0.430014 0.569325 O\n0.460566 0.925969 0.924452 O\n0.486252 0.361745 0.803256 O\n0.481160 0.882597 0.703322 O\n0.518840 0.117403 0.203322 O\n0.513748 0.638255 0.303256 O\n0.539434 0.074031 0.424452 O\n0.550133 0.569986 0.069325 O\n0.716906 0.490925 0.678418 O\n0.704026 0.987303 0.816672 O\n0.707014 0.124912 0.047475 O\n0.710088 0.602545 0.457187 O\n0.792986 0.124912 0.547475 O\n0.789912 0.602545 0.957187 O\n0.783094 0.490925 0.178418 O\n0.795974 0.987303 0.316672 O\n0.960566 0.074031 0.924452 O\n0.949867 0.569986 0.569325 O\n0.981160 0.117403 0.703322 O\n0.986252 0.638255 0.803256 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 2.8674379462143125,
"density_atomic": 0.0859611964499551,
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"formula_full": "Li16 Al8 Fe8 O32",
"formula_reduced": "Li2AlFeO4",
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"energy": -443.64043302,
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"updated_at": "2021-11-28T01:37:02.594000Z",
"spacegroup": 29
},
{
"id": "mp-755524",
"created_at": "2022-09-04T14:44:17.477359Z",
"structure_string": "Li4 Al2 Fe2 O8\n1.0\n5.032210 0.000000 0.000000\n0.000000 5.550628 0.000000\n0.000000 0.000000 6.275522\nLi Al Fe O\n4 2 2 8\ndirect\n0.992983 0.333836 0.250217 Li\n0.492983 0.666164 0.249783 Li\n0.992983 0.333836 0.749783 Li\n0.492983 0.666164 0.750217 Li\n0.498970 0.167183 0.000000 Al\n0.998970 0.832817 0.500000 Al\n0.996178 0.834706 0.000000 Fe\n0.496178 0.165294 0.500000 Fe\n0.854379 0.153352 0.000000 O\n0.375262 0.864246 0.000000 O\n0.894627 0.681750 0.262028 O\n0.394627 0.318250 0.237972 O\n0.875262 0.135754 0.500000 O\n0.354379 0.846648 0.500000 O\n0.394627 0.318250 0.762028 O\n0.894627 0.681750 0.737972 O\n",
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"elements": [
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"density": 3.044814395711079,
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"volume": 175.28741440767695,
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"formula_full": "Li4 Al2 Fe2 O8",
"formula_reduced": "Li2AlFeO4",
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"spacegroup": 31
},
{
"id": "mp-756015",
"created_at": "2022-09-04T14:48:17.577871Z",
"structure_string": "Li4 Al4 Fe4 O12\n1.0\n-5.393025 -1.091406 -0.072028\n0.107219 -0.116119 5.956138\n-0.525114 7.866684 0.045443\nLi Al Fe O\n4 4 4 12\ndirect\n0.496532 0.821916 0.247433 Li\n0.996506 0.321924 0.747426 Li\n0.003455 0.678084 0.252555 Li\n0.503495 0.178078 0.752586 Li\n0.333128 0.337323 0.418215 Al\n0.833067 0.837330 0.918170 Al\n0.166845 0.162676 0.081777 Al\n0.666956 0.662676 0.581834 Al\n0.174206 0.848644 0.584419 Fe\n0.325818 0.651341 0.915564 Fe\n0.674119 0.348617 0.084514 Fe\n0.825864 0.151392 0.415523 Fe\n0.680014 0.682433 0.069552 O\n0.179961 0.182499 0.569594 O\n0.819999 0.817564 0.430435 O\n0.320030 0.317501 0.930409 O\n0.465022 0.173824 0.253936 O\n0.965009 0.673804 0.753931 O\n0.034984 0.326175 0.246062 O\n0.534981 0.826198 0.746067 O\n0.352553 0.642851 0.431185 O\n0.852565 0.142853 0.931151 O\n0.147454 0.857142 0.068821 O\n0.647436 0.357154 0.568842 O\n",
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],
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"formula_full": "Li4 Al4 Fe4 O12",
"formula_reduced": "LiAlFeO3",
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"updated_at": "2021-11-28T01:38:51.511000Z",
"spacegroup": 2
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{
"id": "mp-770704",
"created_at": "2022-09-04T14:46:37.363176Z",
"structure_string": "Li8 Al4 Fe4 O16\n1.0\n10.917578 0.000000 0.000000\n0.000000 5.158117 0.000000\n0.000000 5.170040 6.439354\nLi Al Fe O\n8 4 4 16\ndirect\n0.164716 0.318175 0.992671 Li\n0.921056 0.535406 0.760095 Li\n0.421056 0.464594 0.739905 Li\n0.664716 0.681825 0.507329 Li\n0.335284 0.318175 0.492671 Li\n0.578944 0.535406 0.260095 Li\n0.078944 0.464594 0.239905 Li\n0.835284 0.681825 0.007329 Li\n0.586789 0.929688 0.755212 Al\n0.086789 0.070312 0.744788 Al\n0.913211 0.929688 0.255212 Al\n0.413211 0.070312 0.244788 Al\n0.334484 0.820892 0.996766 Fe\n0.834484 0.179108 0.503234 Fe\n0.165516 0.820892 0.496766 Fe\n0.665516 0.179108 0.003234 Fe\n0.663078 0.832749 0.978552 O\n0.168124 0.738804 0.970037 O\n0.931574 0.962243 0.748519 O\n0.590956 0.571829 0.766362 O\n0.090956 0.428171 0.733638 O\n0.431574 0.037757 0.751481 O\n0.668124 0.261196 0.529963 O\n0.163078 0.167251 0.521448 O\n0.836922 0.832749 0.478552 O\n0.331876 0.738804 0.470037 O\n0.568426 0.962243 0.248519 O\n0.909044 0.571829 0.266362 O\n0.409044 0.428171 0.233638 O\n0.068426 0.037757 0.251481 O\n0.831876 0.261196 0.029963 O\n0.336922 0.167251 0.021448 O\n",
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"formula_full": "Li8 Al4 Fe4 O16",
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"spacegroup": 14
},
{
"id": "mp-772390",
"created_at": "2022-09-04T14:46:27.407945Z",
"structure_string": "Li4 Al4 Fe4 O16\n1.0\n5.705188 -0.000009 0.000008\n-0.000009 5.705176 0.000011\n0.000011 0.000015 8.444371\nLi Al Fe O\n4 4 4 16\ndirect\n0.000004 0.233283 0.999997 Li\n0.000001 0.766713 0.499999 Li\n0.233300 0.000000 0.249999 Li\n0.766711 0.000001 0.750000 Li\n0.263118 0.263127 0.624998 Al\n0.263117 0.736880 0.875001 Al\n0.736864 0.263128 0.375000 Al\n0.736867 0.736880 0.125001 Al\n0.232038 0.500002 0.250020 Fe\n0.499995 0.231992 0.000023 Fe\n0.499996 0.767973 0.499988 Fe\n0.768011 0.500016 0.749977 Fe\n0.001728 0.264966 0.260665 O\n0.001726 0.735035 0.239338 O\n0.264972 0.001731 0.989339 O\n0.264971 0.998267 0.510660 O\n0.264324 0.486014 0.006496 O\n0.264320 0.513985 0.493508 O\n0.486012 0.264322 0.243507 O\n0.486011 0.735677 0.256494 O\n0.513985 0.264324 0.756496 O\n0.513983 0.735680 0.743504 O\n0.735675 0.513988 0.506492 O\n0.735679 0.486012 0.993503 O\n0.735030 0.001734 0.010662 O\n0.735030 0.998265 0.489337 O\n0.998264 0.264971 0.739335 O\n0.998268 0.735032 0.760663 O\n",
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],
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"density_atomic": 0.10187126968798474,
"volume": 274.8566900732609,
"volume_molar": 5.911520273031685,
"formula_full": "Li4 Al4 Fe4 O16",
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"spacegroup": 95
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{
"id": "mp-770729",
"created_at": "2022-09-04T14:40:42.264938Z",
"structure_string": "Li16 Al8 Fe8 O32\n1.0\n5.033978 0.000000 0.000000\n0.000000 10.107686 0.000000\n0.000000 0.000000 14.284226\nLi Al Fe O\n16 8 8 32\ndirect\n0.057587 0.990325 0.562943 Li\n0.544820 0.988568 0.938223 Li\n0.965917 0.208083 0.205242 Li\n0.474232 0.206328 0.308803 Li\n0.965917 0.291917 0.705242 Li\n0.474232 0.293672 0.808803 Li\n0.544820 0.511432 0.438223 Li\n0.057587 0.509675 0.062943 Li\n0.455180 0.488568 0.938223 Li\n0.942413 0.490325 0.562943 Li\n0.525768 0.706328 0.308803 Li\n0.034083 0.708083 0.205242 Li\n0.525768 0.793672 0.808803 Li\n0.034083 0.791917 0.705242 Li\n0.455180 0.011432 0.438223 Li\n0.942413 0.009675 0.062943 Li\n0.054933 0.020990 0.811937 Al\n0.990678 0.225581 0.430841 Al\n0.990678 0.274419 0.930841 Al\n0.054933 0.479010 0.311937 Al\n0.945067 0.520990 0.811937 Al\n0.009322 0.725581 0.430841 Al\n0.009322 0.774419 0.930841 Al\n0.945067 0.979010 0.311937 Al\n0.549161 0.026629 0.691693 Fe\n0.490255 0.224345 0.062724 Fe\n0.490255 0.275655 0.562724 Fe\n0.549161 0.473371 0.191693 Fe\n0.450839 0.526629 0.691693 Fe\n0.509745 0.724345 0.062724 Fe\n0.509745 0.775655 0.562724 Fe\n0.450839 0.973371 0.191693 Fe\n0.288047 0.025415 0.306541 O\n0.818486 0.016729 0.197912 O\n0.790483 0.092942 0.389999 O\n0.302982 0.065950 0.088012 O\n0.129865 0.190491 0.831772 O\n0.616030 0.212165 0.682063 O\n0.244321 0.156988 0.504745 O\n0.775375 0.159809 0.988148 O\n0.244321 0.343012 0.004745 O\n0.775375 0.340191 0.488148 O\n0.129865 0.309509 0.331772 O\n0.616030 0.287835 0.182063 O\n0.302982 0.434050 0.588012 O\n0.790483 0.407058 0.889999 O\n0.288047 0.474585 0.806541 O\n0.818486 0.483271 0.697912 O\n0.181514 0.516729 0.197912 O\n0.711953 0.525415 0.306541 O\n0.209517 0.592942 0.389999 O\n0.697018 0.565950 0.088012 O\n0.383970 0.712165 0.682063 O\n0.870135 0.690491 0.831772 O\n0.224625 0.659809 0.988148 O\n0.755679 0.656988 0.504745 O\n0.224625 0.840191 0.488148 O\n0.755679 0.843012 0.004745 O\n0.383970 0.787835 0.182063 O\n0.870135 0.809509 0.331772 O\n0.697018 0.934050 0.588012 O\n0.209517 0.907058 0.889999 O\n0.181514 0.983271 0.697912 O\n0.711953 0.974585 0.806541 O\n",
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"elements": [
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"density": 2.937323518694446,
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"volume": 726.8081154542897,
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"formula_full": "Li16 Al8 Fe8 O32",
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"energy": -442.27036866,
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"updated_at": "2021-11-28T01:35:07.393000Z",
"spacegroup": 29
},
{
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{
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{
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{
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"structure_string": "Li4 Al2 Fe2 O8\n1.0\n5.470850 0.000000 0.000000\n0.000000 5.038261 0.000000\n0.000000 5.033407 6.430208\nLi Al Fe O\n4 2 2 8\ndirect\n0.670920 0.246226 0.250578 Li\n0.834107 0.499888 0.497716 Li\n0.329080 0.246226 0.750578 Li\n0.165893 0.499888 0.997716 Li\n0.830922 0.004216 0.999822 Al\n0.169078 0.004216 0.499822 Al\n0.331145 0.754453 0.247033 Fe\n0.668855 0.754453 0.747033 Fe\n0.142388 0.890982 0.009760 O\n0.665936 0.672979 0.225748 O\n0.315921 0.109550 0.270796 O\n0.180757 0.369637 0.488956 O\n0.857612 0.890982 0.509760 O\n0.334064 0.672979 0.725748 O\n0.684079 0.109550 0.770796 O\n0.819243 0.369637 0.988956 O\n",
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{
"id": "mp-772430",
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"structure_string": "Li8 Al4 Fe4 O16\n1.0\n5.968422 0.000000 0.000000\n0.000000 5.331274 0.000000\n0.000000 3.386749 10.363137\nLi Al Fe O\n8 4 4 16\ndirect\n0.338270 0.935631 0.191881 Li\n0.161730 0.935631 0.691881 Li\n0.156956 0.698302 0.431985 Li\n0.343044 0.698302 0.931985 Li\n0.656956 0.301698 0.068015 Li\n0.843044 0.301698 0.568015 Li\n0.838270 0.064369 0.308119 Li\n0.661730 0.064369 0.808119 Li\n0.830714 0.820867 0.058211 Al\n0.669286 0.820867 0.558211 Al\n0.330714 0.179133 0.441789 Al\n0.169286 0.179133 0.941789 Al\n0.173735 0.431523 0.183261 Fe\n0.673735 0.568477 0.316739 Fe\n0.326265 0.431523 0.683261 Fe\n0.826265 0.568477 0.816739 Fe\n0.677389 0.916080 0.179431 O\n0.822611 0.916080 0.679431 O\n0.140612 0.820606 0.060114 O\n0.359388 0.820606 0.560114 O\n0.814540 0.694024 0.444242 O\n0.345060 0.540927 0.313872 O\n0.685460 0.694024 0.944242 O\n0.154940 0.540927 0.813872 O\n0.845060 0.459073 0.186128 O\n0.314540 0.305976 0.055758 O\n0.654940 0.459073 0.686128 O\n0.185460 0.305976 0.555758 O\n0.640612 0.179394 0.439886 O\n0.859388 0.179394 0.939886 O\n0.177389 0.083920 0.320569 O\n0.322611 0.083920 0.820569 O\n",
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}
]
}