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{
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{
"id": "mp-644281",
"created_at": "2022-09-04T14:40:22.147646Z",
"structure_string": "Mg7 Ti1 H16\n1.0\n0.000000 4.708834 4.708834\n4.708834 0.000000 4.708834\n4.708834 4.708834 0.000000\nMg Ti H\n7 1 16\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.880556 0.880556 0.358333 H\n0.880556 0.358333 0.880556 H\n0.358333 0.880556 0.880556 H\n0.880556 0.880556 0.880556 H\n0.119444 0.119444 0.641667 H\n0.119444 0.641667 0.119444 H\n0.641667 0.119444 0.119444 H\n0.119444 0.119444 0.119444 H\n0.627823 0.627823 0.116531 H\n0.627823 0.116531 0.627823 H\n0.116531 0.627823 0.627823 H\n0.627823 0.627823 0.627823 H\n0.372177 0.372177 0.883469 H\n0.372177 0.883469 0.372177 H\n0.883469 0.372177 0.372177 H\n0.372177 0.372177 0.372177 H\n",
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{
"id": "mp-1174364",
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"structure_string": "Li7 Co5 O12\n1.0\n4.460491 0.134485 2.277926\n-1.953230 9.599394 -0.454317\n0.255868 -0.129578 4.969618\nLi Co O\n7 5 12\ndirect\n0.746907 0.243960 0.001084 Li\n0.582657 0.754197 0.331257 Li\n0.413146 0.245133 0.664776 Li\n0.084009 0.245803 0.335409 Li\n0.919760 0.756040 0.665583 Li\n0.253521 0.754867 0.001891 Li\n0.333333 -0.000000 0.333333 Li\n0.003164 0.000040 0.002621 Co\n0.663503 -0.000040 0.664046 Co\n0.833333 0.500000 0.333333 Co\n0.502122 0.499899 0.996297 Co\n0.164545 0.500101 0.670370 Co\n0.006446 0.108416 0.695115 O\n0.880465 0.619049 0.993157 O\n0.730706 0.109383 0.338643 O\n0.362870 0.109124 0.972896 O\n0.202241 0.618503 0.333420 O\n0.541602 0.618843 0.671461 O\n0.464426 0.381497 0.333247 O\n0.303796 0.890876 0.693770 O\n0.125065 0.381157 -0.004794 O\n0.786201 0.380951 0.673509 O\n0.660221 0.891584 0.971552 O\n0.935961 0.890617 0.328024 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Co-Li-O",
"density": 4.2567311694994014,
"density_atomic": 0.11494368599874073,
"volume": 208.79789778329305,
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"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -148.46364023,
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"updated_at": "2021-11-28T01:35:09.348000Z",
"spacegroup": 2
},
{
"id": "mp-1173880",
"created_at": "2022-09-04T14:42:21.308835Z",
"structure_string": "Li4 Co2 O6\n1.0\n-1.113936 4.097508 2.450694\n0.084224 -0.090322 5.093107\n4.915654 0.091089 -0.764651\nLi Co O\n4 2 6\ndirect\n0.166674 0.666667 0.500004 Li\n0.666660 0.666672 0.999996 Li\n0.507985 0.984026 0.500002 Li\n0.825344 0.349325 0.500008 Li\n0.326419 0.347178 0.000001 Co\n0.006940 0.986123 0.999998 Co\n0.399389 0.666662 0.234855 O\n0.933933 0.666679 0.765136 O\n0.765297 0.016237 0.223572 O\n0.114909 0.317090 0.223586 O\n0.218418 0.016249 0.776422 O\n0.568033 0.317091 0.776420 O\n",
"nsites": 12,
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"elements": [
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"volume": 104.39563969611588,
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"formula_full": "Li4 Co2 O6",
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"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:35:47.142000Z",
"spacegroup": 12
},
{
"id": "mp-767011",
"created_at": "2022-09-04T14:48:01.948883Z",
"structure_string": "Li7 Mn3 Si2 O12\n1.0\n4.226408 2.541588 0.000000\n-4.226408 2.541588 0.000000\n0.000000 1.130946 9.718457\nLi Mn Si O\n7 3 2 12\ndirect\n0.748997 0.748997 0.760352 Li\n0.000000 0.000000 0.000000 Li\n0.916269 0.590312 0.245585 Li\n0.409688 0.083731 0.754415 Li\n0.251003 0.251003 0.239648 Li\n0.590312 0.916269 0.245585 Li\n0.083731 0.409688 0.754415 Li\n0.500000 0.500000 0.500000 Mn\n0.833374 0.166626 0.500000 Mn\n0.166626 0.833374 0.500000 Mn\n0.668134 0.331866 0.000000 Si\n0.331866 0.668134 0.000000 Si\n0.902878 0.902878 0.376585 O\n0.023902 0.652272 0.898584 O\n0.765990 0.432261 0.620897 O\n0.594403 0.594403 0.104096 O\n0.976098 0.347728 0.101416 O\n0.567739 0.234010 0.379103 O\n0.405597 0.405597 0.895904 O\n0.097122 0.097122 0.623415 O\n0.432261 0.765990 0.620897 O\n0.652272 0.023902 0.898584 O\n0.347728 0.976098 0.101416 O\n0.234010 0.567739 0.379103 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O-Si",
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"formula_full": "Li7 Mn3 Si2 O12",
"formula_reduced": "Li7Mn3(SiO6)2",
"formula_anonymous": "A2B3C7D12",
"energy": -169.33012556999998,
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{
"id": "mp-1174494",
"created_at": "2022-09-04T14:41:05.516666Z",
"structure_string": "Li14 Co10 O24\n1.0\n0.037919 -0.014252 6.431579\n9.992994 -0.100519 -1.197561\n-0.807294 6.498883 0.755491\nLi Co O\n14 10 24\ndirect\n0.833667 0.250224 0.167459 Li\n0.833154 0.749624 0.166094 Li\n0.075057 0.131343 0.407524 Li\n0.076531 0.633574 0.404678 Li\n0.590175 0.366535 0.928627 Li\n0.591582 0.868669 0.925914 Li\n0.747659 0.121488 0.748144 Li\n0.745467 0.622032 0.748453 Li\n0.415888 0.120977 0.084974 Li\n0.414343 0.618879 0.082459 Li\n0.252557 0.381332 0.250723 Li\n0.250633 0.879055 0.248150 Li\n0.921363 0.377990 0.584866 Li\n0.918789 0.878505 0.585378 Li\n0.333347 0.499996 0.666613 Co\n0.333178 0.999917 0.666623 Co\n0.997808 0.501622 0.006349 Co\n0.995391 0.002102 0.005686 Co\n0.671058 0.997974 0.327767 Co\n0.669074 0.498323 0.326936 Co\n0.508098 0.251405 0.492373 Co\n0.509242 0.751322 0.489414 Co\n0.157456 0.248626 0.843863 Co\n0.158520 0.748606 0.840958 Co\n0.443984 0.183222 0.788539 O\n0.439800 0.680744 0.781924 O\n0.226873 0.319261 0.551280 O\n0.222515 0.816688 0.544778 O\n0.942172 0.449164 0.280292 O\n0.942805 0.948636 0.278258 O\n0.723940 0.051353 0.055111 O\n0.724543 0.550896 0.053113 O\n0.115838 0.170940 0.111030 O\n0.116442 0.671915 0.109151 O\n0.770963 0.177925 0.454136 O\n0.770963 0.677243 0.453074 O\n0.895855 0.322792 0.880366 O\n0.895587 0.822043 0.879332 O\n0.550444 0.328153 0.224168 O\n0.550718 0.828965 0.222318 O\n0.615774 0.442903 0.600581 O\n0.625720 0.939591 0.598634 O\n0.269981 0.437555 0.959570 O\n0.270982 0.939409 0.954796 O\n0.395579 0.060575 0.378526 O\n0.396836 0.562448 0.373555 O\n0.040685 0.060336 0.734784 O\n0.050964 0.557124 0.732660 O\n",
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"volume": 417.55209991799865,
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"formula_full": "Li14 Co10 O24",
"formula_reduced": "Li7Co5O12",
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"spacegroup": 2
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{
"id": "mp-756787",
"created_at": "2022-09-04T14:43:00.595796Z",
"structure_string": "Li3 Co1 Ni4 O8\n1.0\n2.878829 5.073360 0.000000\n-2.878829 5.073360 0.000000\n0.000000 3.325098 4.764199\nLi Co Ni O\n3 1 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.263542 0.737436 0.762281 O\n0.736458 0.262564 0.237719 O\n0.269882 0.269882 0.211810 O\n0.730118 0.730118 0.788190 O\n0.249645 0.249645 0.778727 O\n0.750355 0.750355 0.221273 O\n0.737436 0.263542 0.762281 O\n0.262564 0.736458 0.237719 O\n",
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"elements": [
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"formula_full": "Li3 Co1 Ni4 O8",
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"spacegroup": 12
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{
"id": "mp-1174584",
"created_at": "2022-09-04T14:44:07.987569Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.101146 0.000000 0.000000\n-1.862522 5.573821 0.000000\n-0.693637 -0.507947 8.565375\nLi Mn Co O\n8 2 4 14\ndirect\n0.854287 0.212772 0.711620 Li\n0.718344 0.928506 0.432871 Li\n0.281458 0.066951 0.576366 Li\n0.142425 0.785041 0.289061 Li\n0.571408 0.639639 0.143579 Li\n0.000371 0.501955 0.995053 Li\n0.432042 0.365991 0.852281 Li\n0.856929 0.713783 0.713344 Li\n0.998415 0.996717 0.996410 Mn\n0.287068 0.573406 0.573584 Mn\n0.714835 0.429003 0.429267 Co\n0.572660 0.144786 0.144407 Co\n0.427590 0.855735 0.855745 Co\n0.142991 0.285784 0.286685 Co\n0.157225 0.025255 0.803679 O\n0.003898 0.718963 0.501098 O\n0.545628 0.878447 0.647726 O\n0.407876 0.594714 0.360800 O\n0.836435 0.445409 0.219750 O\n0.263355 0.307857 0.078988 O\n0.716922 0.154862 0.938552 O\n0.559776 0.407683 0.625668 O\n0.449551 0.125045 0.347798 O\n0.019656 0.260135 0.494878 O\n0.878689 0.979782 0.209329 O\n0.282816 0.847261 0.061679 O\n0.710098 0.705978 0.930736 O\n0.167253 0.548540 0.779046 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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"energy": -183.14963816,
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"spacegroup": 1
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{
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"structure_string": "V2 Ni2 N4\n1.0\n2.859271 0.000000 0.000000\n-1.429636 2.476152 0.000000\n0.000000 0.000000 9.827879\nV Ni N\n2 2 4\ndirect\n0.666833 0.333665 0.250000 V\n0.333167 0.666335 0.750000 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.666524 0.333048 0.871860 N\n0.333476 0.666952 0.128140 N\n0.333476 0.666952 0.371860 N\n0.666524 0.333048 0.628140 N\n",
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"formula_full": "V2 Ni2 N4",
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{
"id": "mp-1174000",
"created_at": "2022-09-04T14:45:28.734483Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n5.838742 0.000000 0.000000\n0.000000 4.967601 0.000000\n0.000000 1.672002 4.797721\nLi Mn Co O\n5 1 2 8\ndirect\n0.991940 0.500000 0.500000 Li\n0.747513 0.000000 0.500000 Li\n0.508018 0.500000 0.500000 Li\n0.251559 0.000000 0.500000 Li\n0.748656 0.500000 0.000000 Li\n0.999362 0.000000 0.000000 Mn\n0.510319 0.000000 0.000000 Co\n0.246017 0.500000 0.000000 Co\n0.019263 0.746885 0.783584 O\n0.764034 0.222367 0.761895 O\n0.476529 0.741491 0.781599 O\n0.238482 0.252586 0.777077 O\n0.019263 0.253115 0.216416 O\n0.764034 0.777633 0.238105 O\n0.476529 0.258509 0.218401 O\n0.238482 0.747414 0.222923 O\n",
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"formula_full": "Li5 Mn1 Co2 O8",
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{
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"updated_at": "2021-11-28T01:37:48.247000Z",
"spacegroup": 31
},
{
"id": "mp-1222736",
"created_at": "2022-09-04T14:47:13.960835Z",
"structure_string": "Li5 Co1 Ni4 O10\n1.0\n1.451191 11.919894 0.000000\n-1.451191 11.919894 0.000000\n0.000000 0.426845 5.027544\nLi Co Ni O\n5 1 4 10\ndirect\n0.102807 0.102807 0.302398 Li\n0.500000 0.500000 0.500000 Li\n0.897193 0.897193 0.697602 Li\n0.300705 0.300705 0.900268 Li\n0.699295 0.699295 0.099732 Li\n0.000000 0.000000 0.000000 Co\n0.399453 0.399453 0.202191 Ni\n0.800333 0.800333 0.406338 Ni\n0.199667 0.199667 0.593662 Ni\n0.600547 0.600547 0.797809 Ni\n0.652154 0.652154 0.454076 O\n0.048003 0.048003 0.685027 O\n0.456841 0.456841 0.866662 O\n0.847840 0.847840 0.083286 O\n0.250567 0.250567 0.281022 O\n0.543159 0.543159 0.133338 O\n0.951997 0.951997 0.314973 O\n0.347846 0.347846 0.545924 O\n0.749433 0.749433 0.718978 O\n0.152160 0.152160 0.916714 O\n",
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],
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"formula_full": "Li5 Co1 Ni4 O10",
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{
"id": "mp-1177783",
"created_at": "2022-09-04T14:47:04.909718Z",
"structure_string": "Li32 Mn11 Cr5 O48\n1.0\n-5.006951 0.000000 0.000000\n2.497896 4.346678 0.000000\n-0.697727 -1.348872 -38.360961\nLi Mn Cr O\n32 11 5 48\ndirect\n0.821263 0.914875 0.750000 Li\n0.502542 0.002815 0.000102 Li\n0.504237 0.939725 0.812463 Li\n0.497809 0.871346 0.624952 Li\n0.497381 0.815286 0.437470 Li\n0.496589 0.749345 0.249848 Li\n0.499834 0.687477 0.062510 Li\n0.175473 0.967049 0.875218 Li\n0.504104 0.627101 0.875042 Li\n0.180850 0.839309 0.500197 Li\n0.179288 0.715480 0.125089 Li\n0.497787 0.564360 0.687427 Li\n0.495570 0.495491 0.500222 Li\n0.180133 0.585360 0.749969 Li\n0.175955 0.464610 0.375028 Li\n0.827239 0.789542 0.374807 Li\n0.822682 0.662194 0.000181 Li\n0.174806 0.335502 0.000011 Li\n0.176606 0.214817 0.625023 Li\n0.825840 0.538694 0.624824 Li\n0.824811 0.411905 0.249896 Li\n0.499935 0.437499 0.312434 Li\n0.819157 0.280942 0.874907 Li\n0.823007 0.164187 0.500242 Li\n0.495864 0.372471 0.125021 Li\n0.824290 0.037277 0.124953 Li\n0.502851 0.312691 0.937525 Li\n0.497343 0.247866 0.750014 Li\n0.499872 0.187437 0.562559 Li\n0.497814 0.121101 0.374951 Li\n0.497454 0.061229 0.187475 Li\n0.179326 0.088706 0.249836 Li\n0.834567 0.980458 0.937679 Mn\n0.834376 0.854684 0.562507 Mn\n0.166334 0.895370 0.687463 Mn\n0.165954 0.770395 0.312439 Mn\n0.165726 0.520461 0.562531 Mn\n0.164517 0.394432 0.187548 Mn\n0.167519 0.271029 0.812417 Mn\n0.834588 0.354795 0.062607 Mn\n0.834665 0.104850 0.312439 Mn\n0.166364 0.144711 0.437315 Mn\n0.165587 0.020533 0.062590 Mn\n0.169079 0.643192 0.937708 Cr\n0.830063 0.730532 0.187518 Cr\n0.839583 0.606304 0.812422 Cr\n0.831771 0.483806 0.437415 Cr\n0.831226 0.233309 0.687506 Cr\n0.858638 0.911792 0.659536 O\n0.858163 0.952142 0.840637 O\n0.493807 0.923587 0.716291 O\n0.500827 0.804235 0.340721 O\n0.504559 0.950051 0.908895 O\n0.499621 0.820263 0.534089 O\n0.498014 0.694230 0.158897 O\n0.499603 0.681064 0.966047 O\n0.500730 0.553912 0.590978 O\n0.137577 0.926217 0.784533 O\n0.498658 0.568802 0.783937 O\n0.148318 0.810714 0.409032 O\n0.141924 0.678396 0.034643 O\n0.140251 0.961072 0.965623 O\n0.143324 0.839623 0.590480 O\n0.146324 0.712896 0.215690 O\n0.857794 0.786461 0.284412 O\n0.859610 0.818256 0.465314 O\n0.858279 0.696939 0.090527 O\n0.147066 0.558826 0.659127 O\n0.142105 0.428321 0.284568 O\n0.138743 0.585864 0.840489 O\n0.141018 0.461602 0.465401 O\n0.142588 0.339047 0.090423 O\n0.856727 0.663022 0.909503 O\n0.857686 0.536305 0.534495 O\n0.858713 0.410921 0.159483 O\n0.859382 0.567379 0.715332 O\n0.857995 0.446943 0.340309 O\n0.139503 0.306660 0.909752 O\n0.141816 0.178178 0.534600 O\n0.142236 0.212360 0.715220 O\n0.858023 0.281817 0.784151 O\n0.859189 0.161986 0.409479 O\n0.857431 0.036100 0.034695 O\n0.852218 0.315564 0.965909 O\n0.857537 0.196817 0.590548 O\n0.495382 0.425299 0.216275 O\n0.859676 0.071491 0.215421 O\n0.502861 0.443452 0.409112 O\n0.499281 0.320575 0.034206 O\n0.500168 0.306312 0.840918 O\n0.493070 0.173428 0.466363 O\n0.500739 0.054773 0.090900 O\n0.502453 0.193753 0.659272 O\n0.499799 0.070754 0.284075 O\n0.147868 0.059928 0.159174 O\n0.143081 0.089322 0.340218 O\n",
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],
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"volume": 834.8727550099363,
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"formula_full": "Li32 Mn11 Cr5 O48",
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}
]
}