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{
"id": "mp-758529",
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"structure_string": "Li2 Fe2 P8 O24\n1.0\n4.011289 7.536894 0.000000\n-4.011289 7.536894 0.000000\n0.000000 4.284275 8.099670\nLi Fe P O\n2 2 8 24\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.336996 0.663004 0.750000 Fe\n0.663004 0.336996 0.250000 Fe\n0.294477 0.424479 0.137371 P\n0.648812 0.052106 0.104381 P\n0.947894 0.351188 0.395619 P\n0.575521 0.705523 0.362629 P\n0.424479 0.294477 0.637371 P\n0.052106 0.648812 0.604381 P\n0.351188 0.947894 0.895619 P\n0.705523 0.575521 0.862629 P\n0.725784 0.095396 0.199846 O\n0.209243 0.579451 0.994110 O\n0.126454 0.395333 0.285762 O\n0.430579 0.218623 0.088042 O\n0.595297 0.541138 0.797184 O\n0.781377 0.569421 0.411958 O\n0.604667 0.873546 0.214238 O\n0.988057 0.215186 0.556963 O\n0.420549 0.790757 0.505890 O\n0.784814 0.011943 0.943037 O\n0.904604 0.274216 0.300154 O\n0.458862 0.404703 0.702816 O\n0.541138 0.595297 0.297184 O\n0.095396 0.725784 0.699846 O\n0.215186 0.988057 0.056963 O\n0.579451 0.209243 0.494110 O\n0.011943 0.784814 0.443037 O\n0.395333 0.126454 0.785762 O\n0.218623 0.430579 0.588042 O\n0.404703 0.458862 0.202816 O\n0.569421 0.781377 0.911958 O\n0.873546 0.604667 0.714238 O\n0.790757 0.420549 0.005890 O\n0.274216 0.904604 0.800154 O\n",
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{
"id": "mp-1100684",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.907808 5.166020 0.000000\n-2.907808 5.166020 0.000000\n0.000000 1.649905 9.572058\nLi Mn Co O\n9 2 5 16\ndirect\n0.499435 0.000438 0.000178 Li\n0.000438 0.499435 0.000178 Li\n0.125781 0.125781 0.246547 Li\n0.625807 0.625807 0.237596 Li\n0.749161 0.250495 0.500639 Li\n0.250495 0.749161 0.500639 Li\n0.377169 0.377169 0.757353 Li\n0.871878 0.871878 0.755094 Li\n0.499654 0.499654 0.000639 Li\n0.000969 0.000969 0.999949 Mn\n0.251329 0.251329 0.501366 Mn\n0.626007 0.133929 0.243826 Co\n0.133929 0.626007 0.243826 Co\n0.746220 0.746220 0.498395 Co\n0.862124 0.377576 0.757074 Co\n0.377576 0.862124 0.757074 Co\n0.713951 0.180056 0.876676 O\n0.180056 0.713951 0.876676 O\n0.316501 0.316501 0.141265 O\n0.825387 0.825387 0.117265 O\n0.953569 0.436554 0.385832 O\n0.436554 0.953569 0.385832 O\n0.567888 0.567888 0.627451 O\n0.080946 0.080946 0.626118 O\n0.289996 0.818097 0.121403 O\n0.818097 0.289996 0.121403 O\n0.925355 0.925355 0.366554 O\n0.424896 0.424896 0.380339 O\n0.546683 0.061605 0.615901 O\n0.061605 0.546683 0.615901 O\n0.173895 0.173895 0.883382 O\n0.686649 0.686649 0.857629 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"spacegroup": 8
},
{
"id": "mp-1173936",
"created_at": "2022-09-04T14:46:02.430027Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n4.402521 2.607655 0.000000\n-4.402521 2.607655 0.000000\n0.000000 1.837167 4.863153\nLi Mn Co O\n3 2 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.831575 0.168425 0.500000 Li\n0.168425 0.831575 0.500000 Li\n0.334129 0.665871 0.000000 Mn\n0.665871 0.334129 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.722140 0.722140 0.770532 O\n0.066336 0.419679 0.771407 O\n0.419679 0.066336 0.771407 O\n0.277860 0.277860 0.229468 O\n0.580321 0.933664 0.228593 O\n0.933664 0.580321 0.228593 O\n",
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],
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"formula_full": "Li3 Mn2 Co1 O6",
"formula_reduced": "Li3Mn2CoO6",
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"energy": -84.67898885000001,
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},
{
"id": "mp-1174973",
"created_at": "2022-09-04T14:42:10.210604Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.053496 0.000000 0.000000\n-1.659461 4.831136 0.000000\n-0.064646 -0.094380 8.786244\nLi Mn Co O\n7 2 3 12\ndirect\n0.004739 0.504378 0.159954 Li\n0.498853 0.497715 0.325436 Li\n0.003995 0.502211 0.498060 Li\n0.505079 0.502212 0.667117 Li\n0.992350 0.494763 0.838614 Li\n0.494862 0.500334 0.008025 Li\n0.498058 0.998058 0.165472 Li\n0.997025 0.992656 0.002872 Mn\n0.503872 0.005693 0.498393 Mn\n0.002707 0.002322 0.325754 Co\n0.000718 0.001863 0.666561 Co\n0.500191 0.999134 0.843724 Co\n0.234306 0.768444 0.993171 O\n0.774043 0.764251 0.158469 O\n0.252452 0.779550 0.347834 O\n0.747564 0.778892 0.504235 O\n0.272574 0.785204 0.663187 O\n0.761773 0.766206 0.837951 O\n0.750273 0.222388 0.346391 O\n0.265377 0.232369 0.502140 O\n0.742971 0.228111 0.660066 O\n0.226644 0.221826 0.839117 O\n0.748339 0.218930 0.989777 O\n0.221231 0.232490 0.157681 O\n",
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],
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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},
{
"id": "mp-1221533",
"created_at": "2022-09-04T14:42:08.641135Z",
"structure_string": "Mn2 Zn8 S10\n1.0\n1.937289 -3.355483 0.000000\n1.937289 3.355483 0.000000\n0.000000 0.000000 31.709360\nMn Zn S\n2 8 10\ndirect\n0.000000 0.000000 0.799785 Mn\n0.000000 0.000000 0.999803 Mn\n0.666667 0.333333 0.100227 Zn\n0.666667 0.333333 0.300048 Zn\n0.666667 0.333333 0.500046 Zn\n0.666667 0.333333 0.699809 Zn\n0.666667 0.333333 0.899995 Zn\n0.000000 0.000000 0.200050 Zn\n0.000000 0.000000 0.400046 Zn\n0.000000 0.000000 0.600044 Zn\n0.666667 0.333333 0.026243 S\n0.666667 0.333333 0.225151 S\n0.666667 0.333333 0.425149 S\n0.666667 0.333333 0.625078 S\n0.666667 0.333333 0.826156 S\n0.000000 0.000000 0.125180 S\n0.000000 0.000000 0.325148 S\n0.000000 0.000000 0.525149 S\n0.000000 0.000000 0.724437 S\n0.000000 0.000000 0.924457 S\n",
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],
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"formula_full": "Mn2 Zn8 S10",
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{
"id": "mp-755434",
"created_at": "2022-09-04T14:43:40.867299Z",
"structure_string": "Li4 Mn2 F8\n1.0\n2.891807 5.175476 0.000000\n-2.891807 5.175476 0.000000\n0.000000 0.333438 5.424110\nLi Mn F\n4 2 8\ndirect\n0.648594 0.947041 0.282964 Li\n0.947041 0.648594 0.782964 Li\n0.052959 0.351406 0.217036 Li\n0.351406 0.052959 0.717036 Li\n0.339306 0.660694 0.250000 Mn\n0.660694 0.339306 0.750000 Mn\n0.281167 0.017407 0.381850 F\n0.017407 0.281167 0.881850 F\n0.730022 0.498688 0.411536 F\n0.498688 0.730022 0.911536 F\n0.501312 0.269978 0.088464 F\n0.269978 0.501312 0.588464 F\n0.982593 0.718833 0.118150 F\n0.718833 0.982593 0.618150 F\n",
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{
"id": "mp-768475",
"created_at": "2022-09-04T14:42:47.554905Z",
"structure_string": "Li24 Ti7 Cr5 O36\n1.0\n5.063057 0.000000 0.000000\n0.791430 9.776687 0.000000\n2.481848 1.985902 13.048410\nLi Ti Cr O\n24 7 5 36\ndirect\n0.673742 0.001178 0.166050 Li\n0.567337 0.000664 0.388756 Li\n0.250123 0.749870 0.750149 Li\n0.581958 0.749900 0.084077 Li\n0.064807 0.498552 0.887918 Li\n0.395095 0.501853 0.219406 Li\n0.161810 0.500030 0.666612 Li\n0.504212 0.500640 0.000512 Li\n0.270841 0.499698 0.448323 Li\n0.085818 0.250242 0.584325 Li\n0.998497 0.000346 0.499120 Li\n0.766335 0.001556 0.945644 Li\n0.096800 0.998943 0.279177 Li\n0.901077 0.001778 0.721733 Li\n0.229482 0.998712 0.054893 Li\n0.916125 0.750214 0.416179 Li\n0.729771 0.498965 0.551980 Li\n0.836472 0.498977 0.332404 Li\n0.602972 0.499713 0.780247 Li\n0.933859 0.499773 0.112788 Li\n0.416850 0.249707 0.916629 Li\n0.331071 0.998650 0.832817 Li\n0.749698 0.250129 0.249688 Li\n0.437131 0.999325 0.611634 Li\n0.467305 0.754352 0.306881 Ti\n0.198319 0.245845 0.361288 Ti\n0.301456 0.253299 0.138618 Ti\n0.698676 0.752139 0.859316 Ti\n0.808811 0.750207 0.635347 Ti\n0.526570 0.250873 0.693443 Ti\n0.142147 0.745524 0.974277 Ti\n0.855909 0.250874 0.025814 Cr\n0.362826 0.748524 0.528666 Cr\n0.975232 0.248023 0.807336 Cr\n0.022805 0.749501 0.194367 Cr\n0.642898 0.251002 0.473050 Cr\n0.927322 0.861519 0.074497 O\n0.721105 0.635992 0.215570 O\n0.425535 0.363898 0.571993 O\n0.502191 0.362259 0.358159 O\n0.615622 0.365843 0.118772 O\n0.260321 0.862480 0.406462 O\n0.217705 0.133212 0.714643 O\n0.336367 0.138527 0.478237 O\n0.556199 0.135110 0.047294 O\n0.999935 0.864022 0.856534 O\n0.126828 0.863821 0.615700 O\n0.329590 0.862462 0.189675 O\n0.402545 0.135161 0.262626 O\n0.832605 0.636402 0.977691 O\n0.043522 0.633211 0.547832 O\n0.164457 0.637866 0.308694 O\n0.904590 0.636491 0.762290 O\n0.243839 0.636208 0.095791 O\n0.758717 0.360743 0.907860 O\n0.096047 0.364100 0.237574 O\n0.834210 0.362323 0.692082 O\n0.943407 0.364433 0.452828 O\n0.163973 0.361806 0.021496 O\n0.595687 0.863821 0.736381 O\n0.670871 0.138123 0.810707 O\n0.883667 0.134607 0.380756 O\n0.998378 0.138059 0.140981 O\n0.451327 0.866098 0.951753 O\n0.671202 0.863855 0.522174 O\n0.783515 0.865992 0.285520 O\n0.739989 0.137922 0.592567 O\n0.380462 0.633839 0.881926 O\n0.493262 0.637502 0.641458 O\n0.568034 0.638606 0.431205 O\n0.277722 0.364979 0.785539 O\n0.074417 0.139130 0.925269 O\n",
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{
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{
"id": "mp-1204234",
"created_at": "2022-09-04T14:39:28.122930Z",
"structure_string": "Mn2 P4 H18 C4 N2 O14\n1.0\n-3.394451 -4.512079 0.311223\n-3.394451 4.512079 0.311223\n-0.074387 0.000000 -13.114556\nMn P H C N O\n2 4 18 4 2 14\ndirect\n0.730559 0.657743 0.242893 Mn\n0.657743 0.730559 0.742893 Mn\n0.333340 0.049467 0.279014 P\n0.049467 0.333340 0.779014 P\n0.832376 0.557857 0.506354 P\n0.557857 0.832376 0.006354 P\n0.525328 0.885195 0.461673 H\n0.885195 0.525328 0.961673 H\n0.476980 0.055890 0.561076 H\n0.055890 0.476980 0.061076 H\n0.186028 0.593616 0.227495 H\n0.593616 0.186028 0.727495 H\n0.021438 0.307866 0.213790 H\n0.307866 0.021438 0.713790 H\n0.165761 0.590223 0.612537 H\n0.590223 0.165761 0.112537 H\n0.156468 0.025097 0.439351 H\n0.025097 0.156468 0.939351 H\n0.352976 0.329797 0.432407 H\n0.329797 0.352976 0.932407 H\n0.893044 0.159693 0.540404 H\n0.159693 0.893044 0.040404 H\n0.849624 0.191155 0.407279 H\n0.191155 0.849624 0.907279 H\n0.335869 0.133259 0.417055 C\n0.133259 0.335869 0.917055 C\n0.782334 0.223144 0.482169 C\n0.223144 0.782334 0.982169 C\n0.524730 0.063918 0.483964 N\n0.063918 0.524730 0.983964 N\n0.026974 0.477729 0.194711 O\n0.477729 0.026974 0.694711 O\n0.061798 0.008736 0.240228 O\n0.008736 0.061798 0.740228 O\n0.414289 0.809913 0.274751 O\n0.809913 0.414289 0.774751 O\n0.510752 0.256966 0.226149 O\n0.256966 0.510752 0.726149 O\n0.117933 0.643024 0.543177 O\n0.643024 0.117933 0.043177 O\n0.804089 0.672527 0.406388 O\n0.672527 0.804089 0.906388 O\n0.667623 0.609073 0.586992 O\n0.609073 0.667623 0.086992 O\n",
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"nelements": 6,
"elements": [
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"N",
"O"
],
"chemical_system": "C-H-Mn-N-O-P",
"density": 2.280355422396855,
"density_atomic": 0.1094704879073271,
"volume": 401.93481221394086,
"volume_molar": 5.501154580673907,
"formula_full": "Mn2 P4 H18 C4 N2 O14",
"formula_reduced": "MnP2H9C2NO7",
"formula_anonymous": "ABC2D2E7F9",
"energy": -281.84058765,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -268.16458765,
"band_gap": 4.3048,
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"is_magnetic": true,
"total_magnetization": 10.0000912,
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"updated_at": "2021-11-28T01:34:29.233000Z",
"spacegroup": 9
},
{
"id": "mp-1175745",
"created_at": "2022-09-04T14:47:20.028703Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.006355 0.000000 0.000000\n-1.631668 -5.674941 0.000000\n-1.674771 0.433029 -10.069200\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.500000 0.500000 Li\n0.989523 0.373113 0.630296 Li\n0.010477 0.626887 0.369704 Li\n0.503948 0.256663 0.764796 Li\n0.013103 0.132345 0.883077 Li\n0.500000 0.000000 0.000000 Li\n0.986897 0.867655 0.116923 Li\n0.496052 0.743337 0.235204 Li\n0.500000 0.500000 0.000000 Li\n0.999102 0.121912 0.375167 Mn\n0.000898 0.878088 0.624833 Mn\n0.500000 0.000000 0.500000 Co\n0.509954 0.750339 0.758860 Co\n0.008019 0.614447 0.878472 Co\n0.991981 0.385553 0.121528 Co\n0.490046 0.249661 0.241140 Co\n0.238810 0.161840 0.553088 O\n0.746172 0.046958 0.670535 O\n0.741612 0.278579 0.433070 O\n0.234442 0.934177 0.795949 O\n0.748317 0.807364 0.920716 O\n0.231829 0.678616 0.058706 O\n0.757741 0.543251 0.192622 O\n0.237707 0.409936 0.321201 O\n0.761190 0.838160 0.446912 O\n0.258388 0.721421 0.566930 O\n0.253828 0.953042 0.329465 O\n0.762293 0.590064 0.678799 O\n0.242259 0.456749 0.807378 O\n0.768171 0.321384 0.941294 O\n0.251683 0.192636 0.079284 O\n0.765558 0.065823 0.204051 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.19672309416243,
"density_atomic": 0.11185927967666416,
"volume": 286.0737177326538,
"volume_molar": 5.383675612257966,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.30219104,
"energy_per_atom": -6.50944347,
"energy_above_hull": null,
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"energy_uncorrected": -185.78419104,
"band_gap": 0.2262999999999997,
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"is_magnetic": true,
"total_magnetization": 10.0000916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.505000Z",
"spacegroup": 2
},
{
"id": "mp-764856",
"created_at": "2022-09-04T14:39:42.459103Z",
"structure_string": "Li6 Mn1 V3 P6 O24\n1.0\n6.375945 0.000000 0.000000\n-2.363014 8.263951 0.000000\n-2.390917 -1.367100 8.219323\nLi Mn V P O\n6 1 3 6 24\ndirect\n0.251569 0.995047 0.004337 Li\n0.751453 0.715280 0.290175 Li\n0.500850 0.499373 0.500434 Li\n0.998237 0.497479 0.499834 Li\n0.247336 0.287741 0.709892 Li\n0.747558 0.008234 0.997231 Li\n0.634073 0.059790 0.373812 Mn\n0.358805 0.941873 0.621423 V\n0.862822 0.621220 0.943262 V\n0.139179 0.381025 0.056549 V\n0.250616 0.714190 0.287355 P\n0.863293 0.859591 0.663990 P\n0.364692 0.661233 0.861707 P\n0.634094 0.339460 0.132407 P\n0.135989 0.138362 0.339653 P\n0.748842 0.285003 0.714091 P\n0.088372 0.986234 0.658257 O\n0.672098 0.945153 0.615161 O\n0.034522 0.742517 0.172091 O\n0.472944 0.827794 0.262595 O\n0.393401 0.844945 0.841598 O\n0.231291 0.735561 0.461805 O\n0.906185 0.838918 0.848384 O\n0.794557 0.702042 0.544886 O\n0.177525 0.602493 0.951249 O\n0.594319 0.661211 0.986013 O\n0.266779 0.536953 0.262256 O\n0.294579 0.543044 0.704302 O\n0.703226 0.452101 0.293517 O\n0.732311 0.462230 0.737764 O\n0.406527 0.346481 0.010591 O\n0.825071 0.402547 0.047499 O\n0.204010 0.296999 0.457455 O\n0.112473 0.160537 0.158246 O\n0.771104 0.262481 0.539228 O\n0.602378 0.153795 0.142019 O\n0.530764 0.172128 0.740957 O\n0.965451 0.257706 0.830501 O\n0.325528 0.048777 0.401162 O\n0.905176 0.012453 0.336312 O\n",
"nsites": 40,
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"elements": [
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"V",
"P",
"O"
],
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"density": 3.141160755622716,
"density_atomic": 0.09236164265662473,
"volume": 433.08021435596413,
"volume_molar": 6.520175028056472,
"formula_full": "Li6 Mn1 V3 P6 O24",
"formula_reduced": "Li6MnV3(PO4)6",
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"energy": -305.02934636,
"energy_per_atom": -7.625733659,
"energy_above_hull": null,
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"energy_uncorrected": -281.77334636,
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"updated_at": "2021-11-28T01:34:41.852000Z",
"spacegroup": 1
},
{
"id": "mp-1175654",
"created_at": "2022-09-04T14:45:06.456474Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.906511 -0.161210 1.417074\n2.320618 7.333798 -0.594637\n-0.323585 -0.176366 7.706338\nLi Mn Co O\n9 2 5 16\ndirect\n0.006062 0.129497 0.382296 Li\n0.993938 0.617704 0.870503 Li\n0.497917 0.993022 0.501084 Li\n0.502083 0.498916 0.006978 Li\n0.011155 0.866242 0.613644 Li\n0.988845 0.386356 0.133758 Li\n0.510716 0.749687 0.740689 Li\n0.489284 0.259311 0.250313 Li\n0.500000 0.625843 0.374157 Li\n0.000000 0.000051 0.999949 Mn\n0.500000 0.871560 0.128440 Mn\n0.000000 0.504057 0.495943 Co\n0.500000 0.380340 0.619660 Co\n0.000000 0.747830 0.252170 Co\n0.000000 0.250096 0.749904 Co\n0.500000 0.123382 0.876618 Co\n0.750414 0.981540 0.235459 O\n0.764220 0.491757 0.732735 O\n0.244568 0.870557 0.352543 O\n0.270344 0.356526 0.866321 O\n0.783220 0.733757 0.486093 O\n0.773396 0.243127 0.997768 O\n0.232991 0.605984 0.614940 O\n0.282771 0.113722 0.115003 O\n0.235780 0.267265 0.508243 O\n0.249586 0.764541 0.018460 O\n0.729656 0.133679 0.643474 O\n0.755432 0.647457 0.129443 O\n0.226604 0.002232 0.756873 O\n0.216780 0.513907 0.266243 O\n0.717229 0.884997 0.886278 O\n0.767009 0.385060 0.394016 O\n",
"nsites": 32,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.251013236124959,
"density_atomic": 0.11330632682207138,
"volume": 282.4202398710766,
"volume_molar": 5.314920118676836,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -208.98117001,
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"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:46.075000Z",
"spacegroup": 5
}
]
}