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{
"id": "mp-777958",
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"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.012150 0.000000 0.000000\n-2.483938 4.368406 0.000000\n-0.204969 -0.218952 28.875492\nLi Mn Cr O\n24 5 7 36\ndirect\n0.334542 0.833474 0.333351 Li\n0.335444 0.835831 0.083305 Li\n0.325463 0.500952 0.166847 Li\n0.667546 0.166354 0.666684 Li\n0.669213 0.164350 0.416653 Li\n0.665955 0.165557 0.166764 Li\n0.661201 0.836736 0.500036 Li\n0.997222 0.497008 0.999855 Li\n0.004390 0.502102 0.750027 Li\n0.002312 0.502483 0.499967 Li\n0.334880 0.157593 0.000052 Li\n0.991288 0.169296 0.833575 Li\n0.330962 0.828626 0.833396 Li\n0.993638 0.173632 0.333190 Li\n0.670721 0.494182 0.333478 Li\n0.327661 0.508532 0.666402 Li\n0.004246 0.825189 0.666932 Li\n0.009368 0.834733 0.166572 Li\n0.665968 0.844077 0.999701 Li\n0.000725 0.496852 0.250006 Li\n0.335878 0.161191 0.499858 Li\n0.329666 0.829835 0.583329 Li\n0.676664 0.502638 0.833272 Li\n0.670252 0.166676 0.916653 Li\n0.332657 0.167004 0.250036 Mn\n0.665547 0.498931 0.583295 Mn\n0.000249 0.834412 0.916701 Mn\n0.999329 0.834218 0.416543 Mn\n0.667036 0.833680 0.750091 Mn\n0.668733 0.828206 0.249957 Cr\n0.996459 0.159972 0.583316 Cr\n0.668474 0.507671 0.083443 Cr\n0.339139 0.498084 0.916777 Cr\n0.338332 0.172470 0.750031 Cr\n0.004436 0.168375 0.083513 Cr\n0.336506 0.496438 0.416579 Cr\n0.359855 0.859573 0.212168 O\n0.641198 0.142372 0.287975 O\n0.696355 0.193985 0.545498 O\n0.336387 0.472823 0.045868 O\n0.353829 0.494608 0.287616 O\n0.974816 0.479370 0.621747 O\n0.332122 0.188838 0.120836 O\n0.022839 0.525119 0.878674 O\n0.672001 0.813366 0.378895 O\n0.691833 0.832685 0.620531 O\n0.691894 0.833074 0.120844 O\n0.639742 0.500551 0.212867 O\n0.306721 0.805254 0.954521 O\n0.665696 0.527366 0.453737 O\n0.998487 0.138303 0.712766 O\n0.005392 0.146743 0.212228 O\n0.020615 0.160946 0.954386 O\n0.019607 0.160764 0.454372 O\n0.972952 0.827489 0.545970 O\n0.974239 0.836404 0.045943 O\n0.999930 0.859339 0.787288 O\n0.999042 0.862125 0.287095 O\n0.335758 0.476683 0.545768 O\n0.687268 0.187349 0.044899 O\n0.360439 0.507708 0.787694 O\n0.304921 0.168605 0.879529 O\n0.305238 0.168064 0.379580 O\n0.332887 0.195903 0.620558 O\n0.971378 0.472252 0.121334 O\n0.671208 0.813316 0.879218 O\n0.025185 0.526371 0.378750 O\n0.637522 0.497567 0.712881 O\n0.667539 0.527202 0.953843 O\n0.308036 0.808185 0.454532 O\n0.358186 0.852628 0.711530 O\n0.636785 0.139708 0.787875 O\n",
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"formula_full": "Li24 Mn5 Cr7 O36",
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{
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"created_at": "2022-09-04T14:45:24.439142Z",
"structure_string": "Mg3 H4 O5\n1.0\n1.565022 -2.710697 0.000000\n1.565022 2.710697 0.000000\n0.000000 0.000000 12.419558\nMg H O\n3 4 5\ndirect\n0.333333 0.666667 0.098567 Mg\n0.666667 0.333333 0.901433 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.261055 H\n0.333333 0.666667 0.738945 H\n0.333333 0.666667 0.337115 H\n0.666667 0.333333 0.662885 H\n0.666667 0.333333 0.584871 O\n0.333333 0.666667 0.415129 O\n0.333333 0.666667 0.817059 O\n0.000000 0.000000 0.000000 O\n0.666667 0.333333 0.182941 O\n",
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{
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{
"id": "mp-1173887",
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"structure_string": "Li4 Co2 O6\n1.0\n2.978899 0.000000 0.000000\n1.242907 4.911908 0.000000\n1.149422 1.605058 7.201933\nLi Co O\n4 2 6\ndirect\n0.167265 0.510386 0.665145 Li\n0.832735 0.489614 0.334855 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.844049 0.998613 0.822912 Co\n0.155951 0.001387 0.177088 Co\n0.514928 0.769261 0.757798 O\n0.174047 0.763442 0.389666 O\n0.846052 0.783177 0.069583 O\n0.825953 0.236558 0.610334 O\n0.485072 0.230739 0.242202 O\n0.153948 0.216823 0.930417 O\n",
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{
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{
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{
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{
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{
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{
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"structure_string": "Li5 Co3 O8\n1.0\n2.976358 0.000000 0.000000\n-1.435257 -6.147725 0.000000\n-1.238993 0.041382 -7.680020\nLi Co O\n5 3 8\ndirect\n0.240009 0.369602 0.620858 Li\n0.256553 0.880639 0.124262 Li\n0.743447 0.119361 0.875738 Li\n0.759991 0.630398 0.379142 Li\n0.500000 0.000000 0.500000 Li\n0.003010 0.243239 0.260802 Co\n0.996990 0.756761 0.739198 Co\n0.500000 0.500000 0.000000 Co\n0.642220 0.307037 0.421477 O\n0.642636 0.795508 0.929996 O\n0.117359 0.034763 0.698195 O\n0.103697 0.539294 0.186029 O\n0.896303 0.460706 0.813971 O\n0.882641 0.965237 0.301805 O\n0.357364 0.204492 0.070004 O\n0.357780 0.692963 0.578523 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.0116833884318295,
"density_atomic": 0.11385655308400996,
"volume": 140.52770408563373,
"volume_molar": 5.289235091770709,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
"energy": -97.29037264,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.88037264,
"band_gap": 0.2842000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.673000Z",
"spacegroup": 2
},
{
"id": "mp-1174089",
"created_at": "2022-09-04T14:47:24.170118Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n-4.953341 0.000000 0.000000\n0.913784 5.037583 0.000000\n-0.048094 -1.780263 -5.631970\nLi Mn Co O\n5 1 2 8\ndirect\n0.244544 0.502902 0.381253 Li\n0.755456 0.497098 0.618747 Li\n0.247152 0.497968 0.870526 Li\n0.752848 0.502032 0.129474 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.499085 0.000498 0.259904 Co\n0.500915 0.999502 0.740096 Co\n0.395343 0.235323 0.557270 O\n0.860966 0.218197 0.824122 O\n0.355766 0.226782 0.052260 O\n0.864170 0.225064 0.288056 O\n0.139034 0.781803 0.175878 O\n0.604657 0.764677 0.442730 O\n0.135830 0.774936 0.711944 O\n0.644234 0.773218 0.947740 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.964303057470134,
"density_atomic": 0.11385161834504598,
"volume": 140.53379506217803,
"volume_molar": 5.2894643462589315,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -102.3097212,
"energy_per_atom": -6.394357575,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -91.8697212,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9999951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.615000Z",
"spacegroup": 2
},
{
"id": "mp-768905",
"created_at": "2022-09-04T14:48:09.495483Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.027612 0.000000 0.000000\n-0.842021 9.733446 0.000000\n-2.418945 -1.815873 12.923879\nLi Mn Cr O\n24 5 7 36\ndirect\n0.168064 0.999497 0.833096 Li\n0.051410 0.000384 0.613152 Li\n0.000652 0.750366 0.250623 Li\n0.336709 0.750280 0.916795 Li\n0.049531 0.498521 0.112012 Li\n0.386041 0.499582 0.779955 Li\n0.167162 0.499727 0.333421 Li\n0.501244 0.499368 0.000351 Li\n0.282935 0.499862 0.553505 Li\n0.333485 0.249972 0.416607 Li\n0.494792 0.001571 0.499154 Li\n0.286781 0.000388 0.053949 Li\n0.617190 0.999981 0.721301 Li\n0.381341 0.000505 0.280169 Li\n0.712300 0.999341 0.946315 Li\n0.670463 0.749602 0.584042 Li\n0.718384 0.499448 0.446116 Li\n0.830948 0.500403 0.666102 Li\n0.614159 0.499930 0.220647 Li\n0.947003 0.501714 0.887703 Li\n0.664156 0.250283 0.082099 Li\n0.836948 0.999571 0.166384 Li\n0.999569 0.249974 0.749902 Li\n0.951878 0.999888 0.386474 Li\n0.108821 0.748535 0.471959 Mn\n0.222624 0.250843 0.194624 Mn\n0.445591 0.250749 0.639196 Mn\n0.554059 0.248807 0.860546 Mn\n0.777027 0.750700 0.805430 Mn\n0.104821 0.249962 0.971170 Cr\n0.228122 0.749641 0.693806 Cr\n0.443322 0.750738 0.141437 Cr\n0.560208 0.751101 0.364182 Cr\n0.772241 0.248443 0.304002 Cr\n0.895235 0.250915 0.528538 Cr\n0.892650 0.749259 0.025863 Cr\n0.998142 0.861505 0.928535 O\n0.066824 0.636806 0.783716 O\n0.994499 0.361099 0.429771 O\n0.146139 0.361642 0.643526 O\n0.265718 0.363056 0.883245 O\n0.328091 0.860957 0.595914 O\n0.073922 0.134992 0.283963 O\n0.193063 0.138141 0.525141 O\n0.405907 0.135018 0.950921 O\n0.152562 0.862480 0.142458 O\n0.259120 0.864623 0.382579 O\n0.481295 0.862269 0.810733 O\n0.331612 0.138264 0.737969 O\n0.180651 0.637705 0.023895 O\n0.401141 0.636646 0.451073 O\n0.521245 0.638942 0.690864 O\n0.338280 0.638857 0.238537 O\n0.662018 0.637187 0.901814 O\n0.334563 0.362495 0.096220 O\n0.668040 0.361090 0.761906 O\n0.472516 0.362407 0.308964 O\n0.593614 0.364675 0.549277 O\n0.806957 0.361798 0.975099 O\n0.664747 0.862707 0.264412 O\n0.523091 0.139216 0.190755 O\n0.733728 0.136298 0.617003 O\n0.854286 0.138659 0.857041 O\n0.601697 0.864648 0.048836 O\n0.810582 0.861104 0.476124 O\n0.929626 0.864140 0.714958 O\n0.671844 0.137968 0.403574 O\n0.731618 0.636454 0.116775 O\n0.861493 0.637698 0.357292 O\n0.995985 0.636505 0.569278 O\n0.932181 0.363405 0.216393 O\n0.005336 0.138693 0.070816 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6265391386164803,
"density_atomic": 0.11384428535438494,
"volume": 632.4428123543645,
"volume_molar": 5.289805053678125,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.10104847,
"energy_per_atom": -6.904181228750001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -450.03604847,
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"updated_at": "2021-11-28T01:38:29.039000Z",
"spacegroup": 1
}
]
}