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{
"id": "mp-780441",
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"structure_string": "Li24 Mn7 Cr5 O36\n1.0\n5.005865 0.000000 0.000000\n-2.479146 4.354056 0.000000\n-0.140270 -0.190583 28.827194\nLi Mn Cr O\n24 7 5 36\ndirect\n0.166107 0.666679 0.666723 Li\n0.166739 0.666572 0.916657 Li\n0.495231 0.669844 0.833274 Li\n0.833954 0.335544 0.333327 Li\n0.831311 0.335186 0.583348 Li\n0.832561 0.333053 0.833425 Li\n0.163810 0.339722 0.499845 Li\n0.498870 0.999483 0.999876 Li\n0.498816 0.997448 0.249995 Li\n0.499942 0.000947 0.500015 Li\n0.837965 0.661037 0.999721 Li\n0.826162 0.000620 0.166510 Li\n0.167170 0.668084 0.166649 Li\n0.826235 0.002641 0.666861 Li\n0.508177 0.329470 0.666594 Li\n0.496995 0.673046 0.333449 Li\n0.169572 0.992118 0.333224 Li\n0.171959 0.996536 0.833597 Li\n0.163664 0.339194 0.999998 Li\n0.500080 0.002812 0.750039 Li\n0.837189 0.658665 0.500159 Li\n0.164191 0.667411 0.416676 Li\n0.507086 0.331227 0.166822 Li\n0.831723 0.335567 0.083297 Li\n0.167688 0.333211 0.749998 Mn\n0.833638 0.999008 0.416693 Mn\n0.499443 0.333935 0.916676 Mn\n0.500911 0.665991 0.083283 Mn\n0.832432 0.666526 0.250011 Mn\n0.833630 0.999563 0.916677 Mn\n0.500658 0.665869 0.583309 Mn\n0.832358 0.671686 0.750018 Cr\n0.495629 0.335514 0.416678 Cr\n0.163789 0.004030 0.083331 Cr\n0.162928 0.003838 0.583307 Cr\n0.165391 0.327822 0.250012 Cr\n0.139445 0.639818 0.787874 O\n0.858591 0.355756 0.711823 O\n0.810129 0.307694 0.454739 O\n0.525208 0.667947 0.953819 O\n0.500796 0.638441 0.712807 O\n0.526363 0.026605 0.378729 O\n0.808267 0.665803 0.879402 O\n0.474934 0.974068 0.121289 O\n0.194061 0.332175 0.620428 O\n0.166455 0.306396 0.379375 O\n0.165157 0.308263 0.879512 O\n0.495673 0.353869 0.787673 O\n0.192483 0.691173 0.045355 O\n0.480259 0.338854 0.545514 O\n0.856867 0.998867 0.287322 O\n0.859934 0.000902 0.787229 O\n0.834479 0.972446 0.046156 O\n0.834204 0.972741 0.546195 O\n0.162753 0.020932 0.454306 O\n0.167730 0.025153 0.953953 O\n0.140145 0.997236 0.212588 O\n0.145230 0.003426 0.712420 O\n0.527803 0.665710 0.453792 O\n0.809230 0.309032 0.954592 O\n0.502899 0.644947 0.212484 O\n0.828748 0.686491 0.121019 O\n0.828047 0.686557 0.621143 O\n0.812984 0.671362 0.379027 O\n0.523841 0.024076 0.878754 O\n0.193515 0.332468 0.120592 O\n0.474900 0.973778 0.621283 O\n0.499555 0.361412 0.287277 O\n0.479680 0.338089 0.045693 O\n0.192490 0.691743 0.545366 O\n0.141936 0.645689 0.288256 O\n0.861210 0.360184 0.212140 O\n",
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"formula_full": "Li24 Mn7 Cr5 O36",
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{
"id": "mp-698842",
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"structure_string": "Li19 Ni23 O42\n1.0\n8.206097 0.000000 0.000000\n4.049373 8.771295 0.000000\n2.028530 1.428565 10.184088\nLi Ni O\n19 23 42\ndirect\n0.263151 0.762500 0.925867 Li\n0.453316 0.952314 0.783482 Li\n0.736849 0.237500 0.074133 Li\n0.931090 0.430288 0.929742 Li\n0.119701 0.619055 0.784879 Li\n0.406794 0.905033 0.071321 Li\n0.593206 0.094967 0.928679 Li\n0.880299 0.380945 0.215121 Li\n0.068910 0.569712 0.070258 Li\n0.360113 0.858957 0.358269 Li\n0.546684 0.047686 0.216518 Li\n0.834389 0.333508 0.497793 Li\n0.022636 0.522694 0.357704 Li\n0.309585 0.809477 0.641274 Li\n0.500000 0.000000 0.500000 Li\n0.690415 0.190523 0.358726 Li\n0.977364 0.477306 0.642296 Li\n0.165611 0.666492 0.502207 Li\n0.639887 0.141043 0.641731 Li\n0.954179 0.951396 0.784945 Ni\n0.617344 0.620049 0.785325 Ni\n0.785966 0.286587 0.785742 Ni\n0.097416 0.096134 0.929395 Ni\n0.284593 0.287077 0.784572 Ni\n0.574927 0.571513 0.071961 Ni\n0.762207 0.762111 0.928726 Ni\n0.045821 0.048604 0.215055 Ni\n0.237793 0.237889 0.071274 Ni\n0.425073 0.428487 0.928039 Ni\n0.214034 0.713413 0.214258 Ni\n0.525302 0.524554 0.357622 Ni\n0.715407 0.712923 0.215428 Ni\n0.902584 0.903866 0.070605 Ni\n0.000000 0.000000 0.500000 Ni\n0.191773 0.188491 0.356603 Ni\n0.382656 0.379951 0.214675 Ni\n0.474698 0.475446 0.642378 Ni\n0.667514 0.666977 0.501443 Ni\n0.854501 0.857185 0.356811 Ni\n0.145499 0.142815 0.643189 Ni\n0.332486 0.333023 0.498557 Ni\n0.808227 0.811509 0.643397 Ni\n0.374548 0.602647 0.790689 O\n0.860314 0.097807 0.925631 O\n0.034840 0.284855 0.785906 O\n0.531971 0.748629 0.935911 O\n0.709955 0.941010 0.779419 O\n0.662437 0.427563 0.925669 O\n0.009523 0.226446 0.065323 O\n0.194169 0.424012 0.928804 O\n0.139686 0.902193 0.074369 O\n0.326946 0.106055 0.936000 O\n0.462986 0.712465 0.217849 O\n0.673054 0.893945 0.064000 O\n0.625452 0.397353 0.209311 O\n0.805831 0.575988 0.071196 O\n0.990477 0.773554 0.934677 O\n0.945210 0.175198 0.365542 O\n0.141232 0.360602 0.211948 O\n0.089499 0.855372 0.353581 O\n0.337563 0.572437 0.074331 O\n0.290045 0.058990 0.220581 O\n0.468029 0.251371 0.064089 O\n0.438411 0.658507 0.499807 O\n0.626177 0.852564 0.357681 O\n0.561589 0.341493 0.500193 O\n0.804818 0.032122 0.208024 O\n0.764656 0.536711 0.366483 O\n0.965160 0.715145 0.214094 O\n0.910501 0.144628 0.646419 O\n0.106478 0.318799 0.493894 O\n0.276142 0.525632 0.354090 O\n0.230789 0.010509 0.494455 O\n0.432266 0.203366 0.364547 O\n0.567734 0.796634 0.635453 O\n0.769211 0.989491 0.505545 O\n0.723858 0.474368 0.645910 O\n0.893522 0.681201 0.506106 O\n0.235344 0.463289 0.633517 O\n0.195182 0.967878 0.791976 O\n0.373823 0.147436 0.642319 O\n0.858768 0.639398 0.788052 O\n0.054790 0.824802 0.634458 O\n0.537014 0.287535 0.782151 O\n",
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{
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{
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{
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"id": "mp-1304043",
"created_at": "2022-09-04T14:46:27.124881Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.800998 0.180321 0.669975\n-0.995705 15.321086 -0.497558\n-0.069542 0.022763 6.465129\nLi Mn Co O\n10 4 2 16\ndirect\n0.625437 0.126315 0.745415 Li\n0.124587 0.623716 0.754594 Li\n0.950205 0.188095 0.103272 Li\n0.449086 0.687706 0.109464 Li\n0.300925 0.062289 0.390577 Li\n0.799846 0.561906 0.396706 Li\n0.182032 0.442894 0.625340 Li\n0.676136 0.945470 0.629120 Li\n0.568052 0.307042 0.874576 Li\n0.073868 0.804552 0.870932 Li\n0.500687 0.500808 0.996592 Mn\n0.249147 0.249089 0.503330 Mn\n0.998716 0.004822 0.988995 Mn\n0.751334 0.745233 0.511003 Mn\n0.874994 0.374966 0.250015 Co\n0.375014 0.875042 0.249984 Co\n0.466420 0.084745 0.058450 O\n0.969656 0.579903 0.065879 O\n0.780290 0.170003 0.434079 O\n0.283535 0.665365 0.441641 O\n0.733806 0.336406 0.539479 O\n0.234835 0.831661 0.552142 O\n0.016208 0.413508 0.960403 O\n0.515129 0.918456 0.947981 O\n0.107916 0.225053 0.786404 O\n0.609174 0.720680 0.793261 O\n0.140778 0.029363 0.706852 O\n0.642143 0.524936 0.713485 O\n0.353571 0.458592 0.297793 O\n0.833819 0.965408 0.298035 O\n0.396445 0.291320 0.202182 O\n0.916208 0.784661 0.202020 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.941264375326839,
"density_atomic": 0.11455406218036361,
"volume": 279.3440877689391,
"volume_molar": 5.257029428182331,
"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.80509157,
"energy_per_atom": -6.6814091115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.86509157,
"band_gap": 0.9299,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.581000Z",
"spacegroup": 12
}
]
}