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{
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{
"id": "mp-1662777",
"created_at": "2022-09-04T14:46:18.448007Z",
"structure_string": "Li8 Co4 Sn4 P8 O32\n1.0\n-0.000151 5.898322 0.000472\n0.967064 0.000803 9.877036\n12.059290 -0.000262 1.119970\nLi Co Sn P O\n8 4 4 8 32\ndirect\n0.997698 0.004213 0.002010 Li\n0.000802 0.503696 0.002062 Li\n0.503360 0.004684 0.000734 Li\n0.501561 0.504935 0.001194 Li\n0.992851 0.241721 0.494482 Li\n0.000435 0.749362 0.500101 Li\n0.506612 0.241776 0.494427 Li\n0.499786 0.749050 0.499886 Li\n0.249777 0.020804 0.314493 Co\n0.749774 0.976234 0.681327 Co\n0.249799 0.519477 0.319165 Co\n0.749986 0.477783 0.682451 Co\n0.750013 0.275232 0.214828 Sn\n0.749971 0.770687 0.218455 Sn\n0.250193 0.228948 0.779414 Sn\n0.249869 0.727892 0.783068 Sn\n0.250141 0.204334 0.103908 P\n0.249850 0.702716 0.107883 P\n0.750272 0.299755 0.895608 P\n0.749839 0.800065 0.895233 P\n0.749849 0.463820 0.419935 P\n0.749809 0.964930 0.417502 P\n0.249781 0.031980 0.579574 P\n0.249939 0.534202 0.583094 P\n0.750313 0.362703 0.003276 O\n0.750191 0.862199 0.003003 O\n0.250564 0.142733 0.996062 O\n0.250204 0.645775 0.997548 O\n0.249936 0.360901 0.082370 O\n0.249462 0.859045 0.090335 O\n0.750334 0.143289 0.920049 O\n0.749757 0.643478 0.918672 O\n0.749796 0.122861 0.404754 O\n0.749808 0.621808 0.405417 O\n0.249941 0.376293 0.599167 O\n0.249793 0.874022 0.594275 O\n0.249739 0.111596 0.454846 O\n0.249901 0.612466 0.458114 O\n0.749800 0.383527 0.544038 O\n0.749801 0.883922 0.541591 O\n0.043616 0.138939 0.180668 O\n0.043623 0.634416 0.183348 O\n0.456406 0.139288 0.181021 O\n0.456146 0.634809 0.183508 O\n0.544090 0.363364 0.818201 O\n0.543657 0.864212 0.817777 O\n0.956376 0.363302 0.818162 O\n0.955718 0.863848 0.817453 O\n0.534322 0.409070 0.365798 O\n0.534227 0.910926 0.363273 O\n0.965473 0.409053 0.365900 O\n0.965487 0.910933 0.363334 O\n0.033707 0.086821 0.632697 O\n0.033755 0.589664 0.635958 O\n0.465948 0.086810 0.632620 O\n0.466142 0.589634 0.635932 O\n",
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"elements": [
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"formula_full": "Li8 Co4 Sn4 P8 O32",
"formula_reduced": "Li2CoSn(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -393.82546029,
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"updated_at": "2021-11-28T01:37:29.346000Z",
"spacegroup": 6
},
{
"id": "mp-5602",
"created_at": "2022-09-04T14:40:13.974322Z",
"structure_string": "Cr4 Hg2 Se8\n1.0\n0.000000 5.453290 5.453290\n5.453290 0.000000 5.453290\n5.453290 5.453290 0.000000\nCr Hg Se\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.500000 0.500000 0.500000 Hg\n0.750000 0.750000 0.750000 Hg\n0.358347 0.358347 0.358347 Se\n0.924960 0.358347 0.358347 Se\n0.891653 0.891653 0.891653 Se\n0.358347 0.358347 0.924960 Se\n0.358347 0.924960 0.358347 Se\n0.891653 0.891653 0.325040 Se\n0.891653 0.325040 0.891653 Se\n0.325040 0.891653 0.891653 Se\n",
"nsites": 14,
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"elements": [
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"Hg",
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],
"chemical_system": "Cr-Hg-Se",
"density": 6.352733633933232,
"density_atomic": 0.04316405718120199,
"volume": 324.3439313692926,
"volume_molar": 13.951748638268997,
"formula_full": "Cr4 Hg2 Se8",
"formula_reduced": "Cr2HgSe4",
"formula_anonymous": "AB2C4",
"energy": -77.30734713999999,
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"updated_at": "2021-11-28T01:34:48.805000Z",
"spacegroup": 227
},
{
"id": "mp-1180644",
"created_at": "2022-09-04T14:47:39.868019Z",
"structure_string": "Li4 Sn2 O12\n1.0\n5.739224 0.000000 0.000000\n0.000000 3.712031 0.000000\n0.000000 3.067156 9.980087\nLi Sn O\n4 2 12\ndirect\n0.497756 0.487892 0.149057 Li\n0.002244 0.487892 0.649057 Li\n0.502244 0.512108 0.850943 Li\n0.997756 0.512108 0.350943 Li\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.599677 0.460675 0.336751 O\n0.900323 0.460675 0.836751 O\n0.400323 0.539325 0.663249 O\n0.099677 0.539325 0.163249 O\n0.800771 0.726369 0.466520 O\n0.699229 0.726369 0.966520 O\n0.199229 0.273631 0.533480 O\n0.300771 0.273631 0.033480 O\n0.296965 0.785298 0.369722 O\n0.203035 0.785298 0.869722 O\n0.703035 0.214702 0.630278 O\n0.796965 0.214702 0.130278 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Li-O-Sn",
"density": 3.57054231096085,
"density_atomic": 0.08465905336498004,
"volume": 212.61754395479525,
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"formula_full": "Li4 Sn2 O12",
"formula_reduced": "Li2SnO6",
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"spacegroup": 14
},
{
"id": "mp-1359472",
"created_at": "2022-09-04T14:42:21.512332Z",
"structure_string": "Ca6 Mn4 Ga4 O20\n1.0\n5.418378 0.000000 0.000000\n0.000000 5.690623 0.000000\n0.000000 5.311245 14.077144\nCa Mn Ga O\n6 4 4 20\ndirect\n0.234381 0.073536 0.388615 Ca\n0.765619 0.073536 0.888615 Ca\n0.731929 0.928944 0.113571 Ca\n0.237518 0.372850 0.096838 Ca\n0.268071 0.928944 0.613571 Ca\n0.762482 0.372850 0.596838 Ca\n0.255007 0.509173 0.493700 Mn\n0.752128 0.999120 0.492880 Mn\n0.744993 0.509173 0.993700 Mn\n0.247872 0.999120 0.992880 Mn\n0.696682 0.342426 0.253188 Ga\n0.809571 0.670063 0.751626 Ga\n0.303318 0.342426 0.753188 Ga\n0.190429 0.670063 0.251626 Ga\n0.772675 0.303696 0.137088 O\n0.278327 0.932069 0.140229 O\n0.852582 0.631477 0.248748 O\n0.010926 0.241359 0.490030 O\n0.721673 0.932069 0.640229 O\n0.653417 0.374892 0.747779 O\n0.497716 0.727858 0.521398 O\n0.989074 0.241359 0.990030 O\n0.489358 0.241236 0.486265 O\n0.012384 0.739071 0.520872 O\n0.510642 0.241236 0.986265 O\n0.502284 0.727858 0.021398 O\n0.227325 0.303696 0.637088 O\n0.987616 0.739071 0.020872 O\n0.147418 0.631477 0.748748 O\n0.778464 0.069765 0.361149 O\n0.272662 0.706668 0.364335 O\n0.346583 0.374892 0.247779 O\n0.221536 0.069765 0.861149 O\n0.727338 0.706668 0.864335 O\n",
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"elements": [
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],
"chemical_system": "Ca-Ga-Mn-O",
"density": 4.051748425577451,
"density_atomic": 0.07833128476538559,
"volume": 434.0539045393587,
"volume_molar": 7.688040325187122,
"formula_full": "Ca6 Mn4 Ga4 O20",
"formula_reduced": "Ca3Mn2(GaO5)2",
"formula_anonymous": "A2B2C3D10",
"energy": -243.52393614,
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},
{
"id": "mp-1188454",
"created_at": "2022-09-04T14:44:51.430460Z",
"structure_string": "Pb6 O12\n1.0\n-0.112633 -5.866714 -0.046683\n7.174260 -0.051749 -1.604212\n-0.225608 -0.002429 7.466499\nPb O\n6 12\ndirect\n0.252995 0.932610 0.642274 Pb\n0.747005 0.067390 0.357725 Pb\n0.251992 0.399332 0.579445 Pb\n0.748008 0.600668 0.420555 Pb\n0.239253 0.719124 0.124104 Pb\n0.760747 0.280876 0.875896 Pb\n0.466753 0.393338 0.160570 O\n0.533247 0.606662 0.839430 O\n0.079015 0.430346 0.175609 O\n0.920985 0.569654 0.824391 O\n0.239186 0.205230 0.982136 O\n0.760814 0.794770 0.017864 O\n0.253721 0.199183 0.262220 O\n0.746279 0.800817 0.737780 O\n0.002943 0.179647 0.622346 O\n0.997057 0.820353 0.377654 O\n0.504825 0.185415 0.625399 O\n0.495175 0.814585 0.374601 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "O-Pb",
"density": 7.63398895824667,
"density_atomic": 0.05765867899345793,
"volume": 312.1819700732706,
"volume_molar": 10.444465369529684,
"formula_full": "Pb6 O12",
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},
{
"id": "mp-1182261",
"created_at": "2022-09-04T14:46:52.254070Z",
"structure_string": "Ca4 B12 O32\n1.0\n11.536947 0.000000 0.000000\n0.000000 5.950580 0.000000\n0.000000 2.777551 8.213960\nCa B O\n4 12 32\ndirect\n0.208698 0.275305 0.635792 Ca\n0.708698 0.724695 0.864208 Ca\n0.791302 0.724695 0.364208 Ca\n0.291302 0.275305 0.135792 Ca\n0.289000 0.697390 0.832921 B\n0.789000 0.302610 0.667079 B\n0.711000 0.302610 0.167079 B\n0.211000 0.697390 0.332921 B\n0.453347 0.516341 0.719189 B\n0.953347 0.483659 0.780811 B\n0.546653 0.483659 0.280811 B\n0.046653 0.516341 0.219189 B\n0.332758 0.853072 0.537251 B\n0.832758 0.146928 0.962749 B\n0.667242 0.146928 0.462749 B\n0.167242 0.853072 0.037251 B\n0.355212 0.497331 0.842128 O\n0.855212 0.502669 0.657872 O\n0.644788 0.502669 0.157872 O\n0.144788 0.497331 0.342128 O\n0.277777 0.878987 0.689510 O\n0.777777 0.121013 0.810490 O\n0.722223 0.121013 0.310490 O\n0.222223 0.878987 0.189510 O\n0.443984 0.734798 0.579990 O\n0.943984 0.265202 0.920010 O\n0.556016 0.265202 0.420010 O\n0.056016 0.734798 0.079990 O\n0.242245 0.689649 0.979235 O\n0.742245 0.310351 0.520765 O\n0.757755 0.310351 0.020765 O\n0.257755 0.689649 0.479235 O\n0.563680 0.497111 0.792732 O\n0.063680 0.502889 0.707268 O\n0.436320 0.502889 0.207268 O\n0.936320 0.497111 0.292732 O\n0.434908 0.310783 0.668345 O\n0.934908 0.689217 0.831655 O\n0.565092 0.689217 0.331655 O\n0.065092 0.310783 0.168345 O\n0.327002 0.078096 0.411116 O\n0.827002 0.921904 0.088884 O\n0.672998 0.921904 0.588884 O\n0.172998 0.078096 0.911116 O\n0.010729 0.044414 0.553652 O\n0.510729 0.955586 0.946348 O\n0.989271 0.955586 0.446348 O\n0.489271 0.044414 0.053652 O\n",
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},
{
"id": "mp-752521",
"created_at": "2022-09-04T14:41:36.963264Z",
"structure_string": "Li4 Fe4 O12\n1.0\n4.222199 2.514566 0.000000\n-4.222199 2.514566 0.000000\n0.000000 1.258479 9.626957\nLi Fe O\n4 4 12\ndirect\n0.256577 0.743423 0.750000 Li\n0.743423 0.256577 0.250000 Li\n0.613924 0.386076 0.750000 Li\n0.386076 0.613924 0.250000 Li\n0.168629 0.329770 0.001160 Fe\n0.831371 0.670230 0.998840 Fe\n0.670230 0.831371 0.498840 Fe\n0.329770 0.168629 0.501160 Fe\n0.090354 0.587309 0.114862 O\n0.909646 0.412691 0.885138 O\n0.981534 0.841829 0.609197 O\n0.158171 0.018466 0.890803 O\n0.018466 0.158171 0.390803 O\n0.646858 0.525292 0.390764 O\n0.841829 0.981534 0.109197 O\n0.474708 0.353142 0.109236 O\n0.353142 0.474708 0.609236 O\n0.525292 0.646858 0.890764 O\n0.587309 0.090354 0.614862 O\n0.412691 0.909646 0.385138 O\n",
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"volume": 204.41876740507468,
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"formula_full": "Li4 Fe4 O12",
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{
"id": "mp-758160",
"created_at": "2022-09-04T14:47:11.635069Z",
"structure_string": "Co4 I8 O24\n1.0\n5.546671 -9.607117 0.000000\n5.546671 9.607117 0.000000\n0.000000 0.000000 5.139108\nCo I O\n4 8 24\ndirect\n0.336530 0.175331 0.066421 Co\n0.333333 0.666667 0.573248 Co\n0.838801 0.663470 0.066421 Co\n0.824669 0.161199 0.066421 Co\n0.498624 0.514035 0.997088 I\n0.485965 0.984590 0.997088 I\n0.666667 0.333333 0.459250 I\n0.015410 0.501376 0.997088 I\n0.679135 0.833364 0.485842 I\n0.154229 0.320865 0.485842 I\n0.000000 0.000000 0.011258 I\n0.166636 0.845771 0.485842 I\n0.480499 0.638289 0.782735 O\n0.375136 0.348491 0.837424 O\n0.511913 0.319100 0.296646 O\n0.660924 0.536042 0.854170 O\n0.463958 0.124882 0.854170 O\n0.361711 0.842209 0.782735 O\n0.807187 0.488087 0.296646 O\n0.680900 0.192813 0.296646 O\n0.510447 0.796709 0.348027 O\n0.651509 0.026645 0.837424 O\n0.973355 0.624864 0.837424 O\n0.875118 0.339076 0.854170 O\n0.795271 0.987983 0.289292 O\n0.699835 0.703517 0.296831 O\n0.003682 0.300165 0.296831 O\n0.157791 0.519501 0.782735 O\n0.952321 0.115101 0.834049 O\n0.884899 0.837221 0.834049 O\n0.286263 0.489553 0.348027 O\n0.192712 0.204729 0.289292 O\n0.012017 0.807288 0.289292 O\n0.162779 0.047679 0.834049 O\n0.296483 0.996318 0.296831 O\n0.203291 0.713737 0.348027 O\n",
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],
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"formula_full": "Co4 I8 O24",
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{
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{
"id": "mp-1662153",
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"structure_string": "Li8 Ti12 Co4 O32\n1.0\n5.945178 -0.000225 -0.000845\n-0.000546 10.297610 0.000580\n-0.001374 0.000957 9.769528\nLi Ti Co O\n8 12 4 32\ndirect\n0.000107 0.333398 0.890322 Li\n0.499939 0.833123 0.889593 Li\n0.500119 0.166754 0.390002 Li\n0.999897 0.666501 0.390321 Li\n0.000176 0.000219 0.998913 Li\n0.500147 0.500101 0.998739 Li\n0.999717 0.999950 0.498768 Li\n0.499650 0.499906 0.498814 Li\n0.752984 0.415320 0.215809 Ti\n0.253359 0.916294 0.215230 Ti\n0.000425 0.169101 0.215739 Ti\n0.500123 0.668795 0.215371 Ti\n0.247140 0.415372 0.215193 Ti\n0.746938 0.915897 0.214714 Ti\n0.253164 0.084268 0.714769 Ti\n0.753280 0.584818 0.715534 Ti\n0.499996 0.331298 0.715197 Ti\n0.999772 0.831534 0.715548 Ti\n0.746751 0.084014 0.715304 Ti\n0.246763 0.584777 0.716026 Ti\n0.498537 0.831150 0.490631 Co\n0.501794 0.164891 0.990565 Co\n0.000060 0.333680 0.497004 Co\n0.999944 0.666563 0.997026 Co\n0.999781 0.333317 0.104766 O\n0.499861 0.833557 0.104448 O\n0.499956 0.166660 0.604563 O\n0.000127 0.666820 0.604673 O\n0.999823 0.999661 0.314978 O\n0.499830 0.500429 0.315016 O\n0.500184 0.499891 0.814899 O\n0.000033 0.000439 0.815259 O\n0.736968 0.420784 0.606465 O\n0.237535 0.921275 0.607516 O\n0.000063 0.158221 0.606607 O\n0.500221 0.658171 0.606962 O\n0.237418 0.079098 0.107332 O\n0.736840 0.579402 0.106544 O\n0.262834 0.420782 0.606633 O\n0.762526 0.921241 0.607424 O\n0.499567 0.341973 0.107201 O\n0.999759 0.841933 0.106278 O\n0.762328 0.079024 0.107072 O\n0.263019 0.579343 0.106456 O\n0.776081 0.258701 0.328176 O\n0.276290 0.758845 0.328343 O\n0.999893 0.482729 0.327903 O\n0.499745 0.982177 0.328754 O\n0.223592 0.258622 0.328218 O\n0.723709 0.759012 0.328338 O\n0.276606 0.241182 0.828566 O\n0.776148 0.741336 0.827984 O\n0.500235 0.017839 0.828732 O\n0.000107 0.517412 0.827992 O\n0.723682 0.241425 0.828410 O\n0.224155 0.741270 0.828025 O\n",
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"formula_full": "Li8 Ti12 Co4 O32",
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},
{
"id": "mp-758629",
"created_at": "2022-09-04T14:43:41.767765Z",
"structure_string": "Li2 Cr2 Co6 O16\n1.0\n5.743751 -0.014134 0.013941\n-2.884165 4.953151 -0.015079\n0.015687 3.281322 9.929002\nLi Cr Co O\n2 2 6 16\ndirect\n0.248673 0.499435 0.250957 Li\n0.751313 0.500555 0.749050 Li\n0.500246 0.000213 0.499872 Cr\n0.999963 0.000014 0.000024 Cr\n0.499997 0.499981 0.000008 Co\n0.000024 0.500031 0.500008 Co\n0.499979 0.999990 0.000010 Co\n0.000015 0.999970 0.500010 Co\n0.999975 0.499991 0.000009 Co\n0.499976 0.499986 0.500002 Co\n0.633792 0.268961 0.097408 O\n0.134352 0.270045 0.597349 O\n0.865604 0.729908 0.402666 O\n0.366173 0.731008 0.902600 O\n0.141798 0.759322 0.098151 O\n0.641630 0.757057 0.599916 O\n0.884350 0.241765 0.399517 O\n0.385190 0.242503 0.901626 O\n0.356639 0.716283 0.399046 O\n0.856130 0.712579 0.901127 O\n0.143836 0.287395 0.098894 O\n0.643349 0.283691 0.600950 O\n0.614766 0.757457 0.098396 O\n0.115705 0.758272 0.600457 O\n0.358358 0.242947 0.400081 O\n0.858168 0.240643 0.901867 O\n",
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"formula_full": "Li2 Cr2 Co6 O16",
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{
"id": "mp-1176044",
"created_at": "2022-09-04T14:40:25.828656Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.132206 0.000000 0.000000\n0.021128 5.856188 0.000000\n1.740434 0.057123 9.545574\nLi Mn Co O\n9 2 5 16\ndirect\n0.500237 0.250524 0.003510 Li\n0.250261 0.490548 0.250673 Li\n0.502367 0.753231 0.002247 Li\n0.248449 0.007570 0.249648 Li\n0.752336 0.000663 0.749337 Li\n0.747628 0.499706 0.751613 Li\n0.998027 0.749450 0.498871 Li\n0.999426 0.246814 0.495636 Li\n0.749408 0.247307 0.249371 Li\n0.001513 0.004710 0.003827 Mn\n0.495866 0.998162 0.495785 Mn\n0.514742 0.493714 0.488833 Co\n0.250805 0.746520 0.750883 Co\n0.992572 0.499341 0.009880 Co\n0.749514 0.753401 0.249885 Co\n0.249600 0.253478 0.748455 Co\n0.347548 0.010864 0.873441 O\n0.123189 0.240032 0.114740 O\n0.356332 0.503602 0.874062 O\n0.123833 0.765862 0.115654 O\n0.598600 0.758152 0.621943 O\n0.612408 0.234163 0.614949 O\n0.849408 0.512348 0.375905 O\n0.835163 0.983066 0.376846 O\n0.654910 0.520008 0.126397 O\n0.375581 0.758272 0.384487 O\n0.663305 0.989832 0.121005 O\n0.376490 0.236956 0.385384 O\n0.886748 0.242666 0.884866 O\n0.900763 0.764047 0.878054 O\n0.151460 0.995969 0.622566 O\n0.141510 0.489025 0.631248 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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]
}