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"results": [
{
"id": "mp-1175560",
"created_at": "2022-09-04T14:41:18.091692Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.901801 0.000000 0.000000\n2.617750 5.876613 0.000000\n0.109454 0.113621 8.112352\nLi Mn Co O\n9 2 5 16\ndirect\n0.749351 0.500444 0.001731 Li\n0.122728 0.249863 0.254144 Li\n0.375433 0.748772 0.745991 Li\n0.008406 0.998399 0.498466 Li\n0.626866 0.252405 0.253055 Li\n0.250527 0.502790 0.003376 Li\n0.875412 0.747761 0.746614 Li\n0.493660 0.995935 0.496570 Li\n0.374403 0.749658 0.253653 Li\n0.009803 0.997534 0.999968 Mn\n0.875898 0.746861 0.251673 Mn\n0.736915 0.506689 0.498198 Co\n0.125482 0.250855 0.749240 Co\n0.503517 0.997785 0.001182 Co\n0.249411 0.503392 0.499443 Co\n0.626651 0.249381 0.748553 Co\n0.116783 0.242133 0.989730 O\n0.529694 0.979697 0.233649 O\n0.743077 0.487117 0.739831 O\n0.368206 0.732338 0.500711 O\n0.992033 0.992180 0.236445 O\n0.650414 0.222289 0.990075 O\n0.246099 0.484771 0.741426 O\n0.856332 0.747334 0.487462 O\n0.350468 0.783345 0.998207 O\n0.756903 0.508421 0.259917 O\n0.006604 0.011096 0.760679 O\n0.632356 0.259591 0.511570 O\n0.217278 0.519564 0.261479 O\n0.892035 0.753744 0.009983 O\n0.506495 0.013253 0.764640 O\n0.130760 0.264602 0.512340 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-30438",
"created_at": "2022-09-04T14:45:03.147169Z",
"structure_string": "Be8 Cr4\n1.0\n2.099407 -3.636280 0.000000\n2.099407 3.636280 0.000000\n0.000000 0.000000 6.910917\nBe Cr\n8 4\ndirect\n0.170162 0.340323 0.750000 Be\n0.170162 0.829838 0.750000 Be\n0.340323 0.170162 0.250000 Be\n0.829838 0.659677 0.250000 Be\n0.000000 0.000000 0.000000 Be\n0.659677 0.829838 0.750000 Be\n0.829838 0.170162 0.250000 Be\n0.000000 0.000000 0.500000 Be\n0.333333 0.666667 0.439444 Cr\n0.666667 0.333333 0.939444 Cr\n0.333333 0.666667 0.060556 Cr\n0.666667 0.333333 0.560556 Cr\n",
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"elements": [
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"formula_full": "Be8 Cr4",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:36:50.861000Z",
"spacegroup": 194
},
{
"id": "mp-1175687",
"created_at": "2022-09-04T14:47:31.672862Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.880813 0.000000 0.000000\n-0.275705 5.911041 0.000000\n-0.138219 -0.055914 8.094458\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.256178 0.746669 0.738929 Li\n0.743701 0.744541 0.261691 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.743822 0.253331 0.261071 Li\n0.256299 0.255459 0.738309 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.740914 0.751653 0.744542 Co\n0.259086 0.248347 0.255458 Co\n0.742218 0.255717 0.742257 Co\n0.500000 0.000000 0.500000 Co\n0.257782 0.744283 0.257743 Co\n0.240153 0.234074 0.010537 O\n0.984711 0.988190 0.763527 O\n0.488948 0.984994 0.264263 O\n0.224728 0.764398 0.009262 O\n0.728473 0.771324 0.517480 O\n0.477883 0.487167 0.243479 O\n0.989358 0.489378 0.759385 O\n0.742046 0.237975 0.515471 O\n0.759847 0.765926 0.989463 O\n0.522117 0.512833 0.756521 O\n0.010642 0.510622 0.240615 O\n0.775272 0.235602 0.990738 O\n0.271527 0.228676 0.482520 O\n0.015289 0.011810 0.236473 O\n0.511052 0.015006 0.735737 O\n0.257954 0.762025 0.484529 O\n",
"nsites": 32,
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"elements": [
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],
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -208.48888728,
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"updated_at": "2021-11-28T01:38:12.580000Z",
"spacegroup": 2
},
{
"id": "mp-1174937",
"created_at": "2022-09-04T14:44:13.798635Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-5.881849 0.000000 0.000000\n-0.281307 -5.876594 0.000000\n1.493146 1.562555 6.105420\nLi Mn Co O\n7 2 3 12\ndirect\n0.825958 0.834712 0.327937 Li\n0.659967 0.165099 0.670355 Li\n0.497439 0.501374 0.996609 Li\n0.338937 0.833833 0.331169 Li\n0.177784 0.163216 0.674848 Li\n0.999308 0.499128 0.997050 Li\n0.500300 0.999238 0.996545 Li\n0.000455 0.996972 0.999267 Mn\n0.825511 0.330585 0.332839 Mn\n0.665946 0.670658 0.665872 Co\n0.331047 0.331245 0.333668 Co\n0.177088 0.674524 0.672547 Co\n0.058617 0.082052 0.318219 O\n0.902189 0.431358 0.650135 O\n0.765808 0.766058 0.980286 O\n0.589858 0.118751 0.336782 O\n0.399628 0.423698 0.651017 O\n0.235607 0.754320 0.989466 O\n0.597647 0.577574 0.341789 O\n0.427226 0.894287 0.659509 O\n0.237247 0.233570 0.022803 O\n0.076450 0.554235 0.348372 O\n0.943146 0.917451 0.685554 O\n0.766833 0.246063 0.017362 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density_atomic": 0.11372505049028632,
"volume": 211.03529870096588,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -158.18202227,
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"updated_at": "2021-11-28T01:36:29.069000Z",
"spacegroup": 1
},
{
"id": "mp-1174938",
"created_at": "2022-09-04T14:40:55.296773Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-5.872747 0.000000 0.000000\n-0.290698 -5.893744 0.000000\n1.492073 1.557306 6.097165\nLi Mn Co O\n7 2 3 12\ndirect\n0.829898 0.831309 0.338484 Li\n0.665558 0.168474 0.668613 Li\n0.501546 0.502860 0.994849 Li\n0.342498 0.829843 0.344035 Li\n0.165931 0.164576 0.664877 Li\n0.992604 0.500073 0.987012 Li\n0.665727 0.667658 0.664382 Li\n0.997871 0.993613 0.999599 Mn\n0.832194 0.339608 0.338389 Mn\n0.501550 0.996705 0.993514 Co\n0.336719 0.340900 0.337928 Co\n0.166722 0.667776 0.669555 Co\n0.068657 0.087578 0.317725 O\n0.908563 0.408175 0.644163 O\n0.758695 0.784391 0.000445 O\n0.588089 0.111171 0.319499 O\n0.392335 0.427808 0.648296 O\n0.234832 0.753568 0.996072 O\n0.592704 0.567886 0.324615 O\n0.420396 0.921479 0.688632 O\n0.247980 0.222256 0.019244 O\n0.076481 0.558801 0.343248 O\n0.939794 0.906469 0.685261 O\n0.772657 0.247023 0.011563 O\n",
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],
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"density": 4.148677614695986,
"density_atomic": 0.11372363534634901,
"volume": 211.03792476302067,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -157.2018925,
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{
"id": "mp-999337",
"created_at": "2022-09-04T14:48:08.820045Z",
"structure_string": "Ni1 H1 O2\n1.0\n-1.488828 -2.579943 -0.001047\n-1.488526 2.579768 0.001400\n0.000514 -0.002253 -4.579249\nNi H O\n1 1 2\ndirect\n0.999957 0.000000 0.007101 Ni\n0.333531 0.666633 0.443563 H\n0.666610 0.333416 0.790532 O\n0.333302 0.666652 0.228834 O\n",
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"spacegroup": 156
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{
"id": "mp-556870",
"created_at": "2022-09-04T14:45:21.328340Z",
"structure_string": "Mg2 Al4 O8\n1.0\n1.403216 -4.636077 0.000000\n1.403216 4.636077 0.000000\n0.000000 0.000000 9.462064\nMg Al O\n2 4 8\ndirect\n0.389122 0.610878 0.250000 Mg\n0.610878 0.389122 0.750000 Mg\n0.865437 0.134563 0.926727 Al\n0.134563 0.865437 0.426727 Al\n0.134563 0.865437 0.073273 Al\n0.865437 0.134563 0.573273 Al\n0.230106 0.769894 0.890049 O\n0.230106 0.769894 0.609951 O\n0.769894 0.230106 0.390049 O\n0.951679 0.048321 0.750000 O\n0.769894 0.230106 0.109951 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.048321 0.951679 0.250000 O\n",
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{
"id": "mp-1666632",
"created_at": "2022-09-04T14:47:25.874549Z",
"structure_string": "Li14 Co10 O24\n1.0\n5.027835 -0.071927 5.866598\n-4.968050 0.029665 7.085728\n-4.188612 -6.471954 -0.144299\nLi Co O\n14 10 24\ndirect\n0.584872 0.251082 0.832447 Li\n0.084757 0.747637 0.838204 Li\n0.969517 0.108949 0.596046 Li\n0.465233 0.610317 0.592611 Li\n0.207727 0.386122 0.080178 Li\n0.703313 0.889337 0.076222 Li\n0.118892 0.629941 0.249219 Li\n0.616085 0.128782 0.249329 Li\n0.285651 0.129594 0.916384 Li\n0.788648 0.628130 0.916766 Li\n0.377939 0.870360 0.748035 Li\n0.881694 0.369111 0.753749 Li\n0.540945 0.374308 0.410261 Li\n0.047161 0.873406 0.414085 Li\n0.000200 0.995780 0.997754 Co\n0.497426 0.498902 0.993355 Co\n0.169483 0.501967 0.673015 Co\n0.669837 0.000930 0.673225 Co\n0.257114 0.252991 0.500607 Co\n0.758144 0.744981 0.508126 Co\n0.904527 0.249834 0.158055 Co\n0.407407 0.751734 0.156886 Co\n0.331895 0.002125 0.331394 Co\n0.833734 0.498987 0.333323 Co\n0.010090 0.431059 0.215146 O\n0.513892 0.929698 0.213327 O\n0.152968 0.069877 0.453435 O\n0.655458 0.568346 0.453011 O\n0.787248 0.160875 0.727230 O\n0.280390 0.661626 0.721697 O\n0.386592 0.339637 0.943199 O\n0.900069 0.828631 0.963173 O\n0.176939 0.940568 0.891667 O\n0.677002 0.440792 0.890652 O\n0.335460 0.434055 0.547630 O\n0.829521 0.936376 0.549266 O\n0.332239 0.567484 0.117905 O\n0.831461 0.064670 0.122110 O\n0.493302 0.057815 0.773298 O\n0.990612 0.559822 0.777018 O\n0.431494 0.187058 0.375924 O\n0.953522 0.672033 0.404471 O\n0.097399 0.171826 0.047444 O\n0.598022 0.672713 0.043300 O\n0.071327 0.327548 0.623538 O\n0.563607 0.825864 0.613983 O\n0.711393 0.329036 0.264187 O\n0.217794 0.827286 0.268114 O\n",
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"formula_full": "Li14 Co10 O24",
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{
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"structure_string": "C6 N2\n1.0\n3.384304 0.000000 0.000000\n0.000000 3.384304 0.000000\n0.000000 0.000000 6.142267\nC N\n6 2\ndirect\n0.000000 0.000000 0.798065 C\n0.000000 0.000000 0.201935 C\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.500000 0.500000 0.619454 C\n0.500000 0.500000 0.380546 C\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
"id": "mp-770504",
"created_at": "2022-09-04T14:47:56.053795Z",
"structure_string": "Li24 Mn1 Cr11 O36\n1.0\n5.079600 0.000000 0.000000\n-1.036376 10.535675 0.000000\n-1.517015 -5.233011 11.831579\nLi Mn Cr O\n24 1 11 36\ndirect\n0.779692 0.060365 0.060724 Li\n0.667411 0.333781 0.083740 Li\n0.886903 0.273687 0.273168 Li\n0.333896 0.167997 0.167236 Li\n0.553075 0.606021 0.107460 Li\n0.000064 0.000164 0.250196 Li\n0.999249 0.499838 0.000956 Li\n0.779410 0.060635 0.560246 Li\n0.446799 0.393350 0.392694 Li\n0.666332 0.333252 0.583071 Li\n0.665013 0.833199 0.333123 Li\n0.115095 0.725215 0.226197 Li\n0.887220 0.272690 0.772824 Li\n0.333854 0.166452 0.666390 Li\n0.333914 0.665729 0.415907 Li\n0.552818 0.606596 0.606489 Li\n0.000503 0.499915 0.500382 Li\n0.219851 0.940198 0.440084 Li\n0.447705 0.394383 0.893585 Li\n0.667185 0.833252 0.832943 Li\n0.113047 0.726968 0.727024 Li\n0.333421 0.666505 0.916711 Li\n0.999376 0.999629 0.749616 Li\n0.219349 0.939665 0.939583 Li\n0.223979 0.444953 0.194059 Mn\n0.890700 0.780842 0.030786 Cr\n0.555883 0.113730 0.364197 Cr\n0.782244 0.554663 0.303515 Cr\n0.443608 0.886287 0.135544 Cr\n0.108919 0.219212 0.469286 Cr\n0.885731 0.779444 0.531475 Cr\n0.557908 0.114943 0.864249 Cr\n0.776440 0.552475 0.802624 Cr\n0.223558 0.447418 0.697422 Cr\n0.439698 0.885866 0.636809 Cr\n0.109873 0.218524 0.968604 Cr\n0.432435 0.136812 0.999713 O\n0.642116 0.076241 0.211765 O\n0.909605 0.525502 0.163684 O\n0.311071 0.409277 0.045506 O\n0.885992 0.045350 0.408437 O\n0.023523 0.257672 0.121252 O\n0.544480 0.379325 0.240458 O\n0.780213 0.287477 0.424369 O\n0.765347 0.803748 0.166448 O\n0.234356 0.195916 0.333384 O\n0.219711 0.712736 0.075248 O\n0.451444 0.622568 0.260321 O\n0.432393 0.137581 0.500523 O\n0.970716 0.741380 0.376865 O\n0.113745 0.954748 0.091390 O\n0.693460 0.590938 0.456260 O\n0.094084 0.472970 0.334192 O\n0.643112 0.076758 0.712582 O\n0.358248 0.924161 0.288209 O\n0.901302 0.529371 0.666634 O\n0.308769 0.409340 0.545210 O\n0.886514 0.045731 0.909070 O\n0.024471 0.257101 0.621352 O\n0.570400 0.862924 0.500907 O\n0.552745 0.378854 0.741848 O\n0.780681 0.287942 0.924695 O\n0.763881 0.805467 0.668554 O\n0.235030 0.196996 0.833552 O\n0.216594 0.712147 0.574940 O\n0.447115 0.621001 0.758076 O\n0.975369 0.742804 0.878578 O\n0.115051 0.953459 0.591028 O\n0.691379 0.590456 0.954695 O\n0.098953 0.470518 0.833472 O\n0.358177 0.924166 0.788323 O\n0.567796 0.862716 0.999542 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.591394249531635,
"density_atomic": 0.11370980343915596,
"volume": 633.1907876221586,
"volume_molar": 5.296061181938757,
"formula_full": "Li24 Mn1 Cr11 O36",
"formula_reduced": "Li24MnCr11O36",
"formula_anonymous": "AB11C24D36",
"energy": -500.59406514,
"energy_per_atom": -6.9526953491666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.20506514,
"band_gap": 0.4993000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.0151642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.324000Z",
"spacegroup": 1
},
{
"id": "mp-1174585",
"created_at": "2022-09-04T14:41:29.953853Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.066824 0.000000 0.000000\n-0.782152 5.025046 0.000000\n-1.621611 -2.221783 9.671608\nLi Mn Co O\n8 2 4 14\ndirect\n0.291635 0.564028 0.082529 Li\n0.414573 0.865360 0.349783 Li\n0.861422 0.713803 0.218663 Li\n0.997348 0.002641 0.495564 Li\n0.565304 0.145742 0.641138 Li\n0.142667 0.281448 0.782569 Li\n0.718202 0.427410 0.931891 Li\n0.139345 0.288043 0.284483 Li\n0.005853 0.001374 0.006386 Mn\n0.710748 0.429686 0.422411 Mn\n0.279820 0.570685 0.563721 Co\n0.432447 0.845359 0.853789 Co\n0.574808 0.142427 0.144699 Co\n0.858560 0.714638 0.712968 Co\n0.062492 0.664123 0.885026 O\n0.225360 0.937819 0.164428 O\n0.666369 0.813871 0.039315 O\n0.763427 0.097693 0.318821 O\n0.373621 0.248884 0.468829 O\n0.915493 0.378907 0.599563 O\n0.494760 0.514525 0.756475 O\n0.517781 0.480414 0.254093 O\n0.649601 0.766286 0.542468 O\n0.048879 0.636073 0.398523 O\n0.222188 0.914198 0.679870 O\n0.799940 0.048267 0.828345 O\n0.352873 0.184550 0.972136 O\n0.914485 0.321746 0.101514 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.215448900891392,
"density_atomic": 0.11370602692000052,
"volume": 246.24904025271937,
"volume_molar": 5.296237080059936,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.91788398,
"energy_per_atom": -6.568495856428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.41188398,
"band_gap": 0.5899999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0029156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.660000Z",
"spacegroup": 1
},
{
"id": "mp-1174334",
"created_at": "2022-09-04T14:40:19.933554Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n-5.749102 -0.317587 0.181519\n-2.697832 -0.309938 5.178185\n-0.525719 9.519306 2.018679\nLi Mn Co O\n10 4 2 16\ndirect\n0.374289 0.251098 0.249498 Li\n0.875707 0.248908 0.250498 Li\n0.125000 0.750001 0.750000 Li\n0.625000 0.750001 0.750001 Li\n0.875813 0.750014 0.249544 Li\n0.374186 0.749987 0.250455 Li\n0.748448 0.998206 0.488386 Li\n0.247224 0.001735 0.490931 Li\n0.002776 0.498266 0.009069 Li\n0.501548 0.501797 0.011614 Li\n0.512223 0.979130 0.007699 Mn\n0.737780 0.520868 0.492300 Mn\n0.013573 0.981307 0.007053 Mn\n0.236425 0.518696 0.492944 Mn\n0.625000 0.250002 0.750001 Co\n0.124999 0.250001 0.750001 Co\n0.198184 0.110320 0.110669 O\n0.694328 0.114642 0.108142 O\n0.051818 0.389680 0.389330 O\n0.555671 0.385358 0.391856 O\n0.074348 0.849978 0.386107 O\n0.572269 0.850013 0.385851 O\n0.677734 0.649982 0.114150 O\n0.175656 0.650013 0.113896 O\n0.935370 0.620468 0.613254 O\n0.439521 0.612134 0.616195 O\n0.810476 0.887868 0.883807 O\n0.314632 0.879533 0.886747 O\n0.843425 0.340945 0.871327 O\n0.328693 0.341898 0.866777 O\n0.406578 0.159053 0.628673 O\n0.921309 0.158099 0.633225 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.912057409565713,
"density_atomic": 0.11370515273068418,
"volume": 281.4296382486153,
"volume_molar": 5.296277798653254,
"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.33607178,
"energy_per_atom": -6.666752243125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -192.39607178,
"band_gap": 0.4362000000000003,
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"is_magnetic": true,
"total_magnetization": 11.9998537,
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"updated_at": "2021-11-28T01:35:02.653000Z",
"spacegroup": 10
}
]
}