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{
"id": "mp-1216366",
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"structure_string": "V1 Fe3 P4 O16\n1.0\n5.876766 0.000000 0.000000\n0.000000 4.880806 0.000000\n0.000000 0.002076 9.980868\nV Fe P O\n1 3 4 16\ndirect\n0.500000 0.532974 0.229220 V\n0.500000 0.953108 0.725926 Fe\n0.000000 0.452987 0.774227 Fe\n0.000000 0.043879 0.272837 Fe\n0.500000 0.097589 0.406972 P\n0.500000 0.400888 0.904226 P\n0.000000 0.901990 0.594370 P\n0.000000 0.600989 0.094736 P\n0.500000 0.791997 0.379918 O\n0.500000 0.708964 0.877806 O\n0.000000 0.209916 0.621430 O\n0.000000 0.292762 0.122055 O\n0.295756 0.248219 0.333168 O\n0.704275 0.252558 0.831105 O\n0.795635 0.753336 0.667552 O\n0.204288 0.750377 0.167084 O\n0.204365 0.753336 0.667552 O\n0.795712 0.750377 0.167084 O\n0.704244 0.248219 0.333168 O\n0.295725 0.252558 0.831105 O\n0.500000 0.345589 0.054015 O\n0.500000 0.157098 0.556920 O\n0.000000 0.653490 0.943503 O\n0.000000 0.846801 0.444020 O\n",
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{
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"structure_string": "Li4 V1 Fe3 P4 O16\n1.0\n6.110671 0.000000 0.000000\n0.000000 4.752080 0.000000\n0.000000 0.013343 10.463413\nLi V Fe P O\n4 1 3 4 16\ndirect\n0.250711 0.500157 0.499607 Li\n0.749878 0.999500 0.999797 Li\n0.749289 0.500157 0.499607 Li\n0.250122 0.999500 0.999797 Li\n0.000000 0.517224 0.777685 V\n0.000000 0.974805 0.280983 Fe\n0.500000 0.475052 0.217894 Fe\n0.500000 0.023471 0.719542 Fe\n0.000000 0.081444 0.594196 P\n0.000000 0.418061 0.094732 P\n0.500000 0.918143 0.405370 P\n0.500000 0.583888 0.905914 P\n0.202738 0.214752 0.665256 O\n0.797578 0.284519 0.165499 O\n0.702662 0.784810 0.335047 O\n0.298650 0.720274 0.835867 O\n0.297338 0.784810 0.335047 O\n0.701350 0.720274 0.835867 O\n0.797262 0.214752 0.665256 O\n0.202422 0.284519 0.165499 O\n0.000000 0.758489 0.596405 O\n0.000000 0.741334 0.097094 O\n0.500000 0.241633 0.403273 O\n0.500000 0.260114 0.903066 O\n0.000000 0.292744 0.957489 O\n0.000000 0.206395 0.457176 O\n0.500000 0.705507 0.043952 O\n0.500000 0.793668 0.543083 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Fe-Li-O-P-V",
"density": 3.4218800909301574,
"density_atomic": 0.09215353908304118,
"volume": 303.8407453322949,
"volume_molar": 6.534899060765689,
"formula_full": "Li4 V1 Fe3 P4 O16",
"formula_reduced": "Li4VFe3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -213.43889587,
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"updated_at": "2021-11-28T01:35:31.646000Z",
"spacegroup": 6
},
{
"id": "mp-1223812",
"created_at": "2022-09-04T14:41:56.431932Z",
"structure_string": "K3 Cl1 O1\n1.0\n5.224430 0.000000 0.000000\n0.000000 5.231070 0.000000\n0.000000 0.052156 5.233552\nK Cl O\n3 1 1\ndirect\n0.000000 0.500061 0.041767 K\n0.500000 0.032496 0.002037 K\n0.000000 0.969078 0.516745 K\n0.500000 0.498279 0.496936 Cl\n0.000000 0.000086 0.014816 O\n",
"nsites": 5,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-K-O",
"density": 1.9591150474649686,
"density_atomic": 0.0349577936504622,
"volume": 143.02962166303342,
"volume_molar": 17.22689029008665,
"formula_full": "K3 Cl1 O1",
"formula_reduced": "K3ClO",
"formula_anonymous": "ABC3",
"energy": -18.29773181,
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"energy_uncorrected": -16.99673181,
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"total_magnetization": 1.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.744000Z",
"spacegroup": 6
},
{
"id": "mp-1175107",
"created_at": "2022-09-04T14:41:56.628924Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.905356 0.000000 0.000000\n0.000000 5.149102 0.000000\n0.000000 0.013285 14.559856\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.826949 0.175438 Li\n0.500000 0.508518 0.494707 Li\n0.500000 0.166220 0.828502 Li\n0.000000 0.305302 0.186514 Li\n0.000000 0.023911 0.489520 Li\n0.000000 0.665684 0.827264 Li\n0.500000 0.165118 0.334504 Li\n0.000000 0.997405 0.999958 Mn\n0.000000 0.667265 0.333955 Mn\n0.000000 0.335719 0.665405 Co\n0.500000 0.496876 0.000368 Co\n0.500000 0.836516 0.665236 Co\n0.500000 0.136457 0.075026 O\n0.500000 0.817875 0.406222 O\n0.500000 0.495186 0.744799 O\n0.000000 0.675995 0.069569 O\n0.000000 0.365045 0.411341 O\n0.000000 0.995632 0.743691 O\n0.500000 0.512946 0.258926 O\n0.500000 0.178531 0.590378 O\n0.500000 0.858904 0.923940 O\n0.000000 0.969410 0.255240 O\n0.000000 0.679248 0.591933 O\n0.000000 0.319291 0.927565 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.019594708084958,
"density_atomic": 0.11018521207892551,
"volume": 217.8150728866305,
"volume_molar": 5.465470952387285,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.22130129,
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"updated_at": "2021-11-28T01:35:31.686000Z",
"spacegroup": 6
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{
"id": "mp-1227493",
"created_at": "2022-09-04T14:41:56.754913Z",
"structure_string": "Bi3 Pt2 Pb1\n1.0\n0.000000 0.000000 4.146922\n5.727589 -0.025827 0.000000\n-0.031313 6.917178 0.000000\nBi Pt Pb\n3 2 1\ndirect\n0.500000 0.285989 0.861890 Bi\n0.000000 0.213936 0.362328 Bi\n0.000000 0.785109 0.637150 Bi\n0.500000 0.498124 0.500624 Pt\n0.000000 0.002524 0.998271 Pt\n0.500000 0.714319 0.139737 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Pt",
"Pb"
],
"chemical_system": "Bi-Pb-Pt",
"density": 12.374350439202091,
"density_atomic": 0.036520225536586036,
"volume": 164.29252316607923,
"volume_molar": 16.489878338694837,
"formula_full": "Bi3 Pt2 Pb1",
"formula_reduced": "Bi3Pt2Pb",
"formula_anonymous": "AB2C3",
"energy": -28.86438242,
"energy_per_atom": -4.810730403333333,
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"energy_uncorrected": -28.86438242,
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"updated_at": "2021-11-28T01:35:31.173000Z",
"spacegroup": 6
},
{
"id": "mp-1235199",
"created_at": "2022-09-04T14:41:56.856423Z",
"structure_string": "K2 Li1 Mn2 O4\n1.0\n-3.052018 0.000023 0.000050\n0.000111 -0.996731 -6.582404\n0.000071 -6.909171 -1.012476\nK Li Mn O\n2 1 2 4\ndirect\n0.499906 0.005290 0.512295 K\n0.000008 0.501458 0.013360 K\n0.999993 0.317339 0.712923 Li\n0.500023 0.549717 0.439808 Mn\n0.000033 0.978409 0.029952 Mn\n0.999990 0.356584 0.412309 O\n0.500002 0.187143 0.876427 O\n0.000015 0.648930 0.580408 O\n0.500034 0.775130 0.152566 O\n",
"nsites": 9,
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"elements": [
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"O"
],
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"density": 3.168951823602586,
"density_atomic": 0.06631172932650772,
"volume": 135.7225952543859,
"volume_molar": 9.081561921493556,
"formula_full": "K2 Li1 Mn2 O4",
"formula_reduced": "K2LiMn2O4",
"formula_anonymous": "AB2C2D4",
"energy": -58.211224830000006,
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"updated_at": "2021-11-28T01:35:32.302000Z",
"spacegroup": 6
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{
"id": "mp-1100588",
"created_at": "2022-09-04T14:41:57.208490Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.912628 0.000000 0.000000\n0.000000 8.382546 0.000000\n0.000000 0.090575 11.847502\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.744233 0.881404 Li\n0.500000 0.250728 0.621965 Li\n0.500000 0.735573 0.364293 Li\n0.000000 0.500483 0.005723 Li\n0.000000 0.004596 0.745565 Li\n0.000000 0.495177 0.493416 Li\n0.500000 0.265666 0.132247 Li\n0.000000 0.000124 0.255285 Li\n0.000000 0.500115 0.250967 Li\n0.000000 0.996356 0.001385 Mn\n0.500000 0.751865 0.625350 Mn\n0.000000 0.498713 0.751740 Co\n0.000000 0.008336 0.493022 Co\n0.500000 0.725984 0.131839 Co\n0.500000 0.252766 0.873906 Co\n0.500000 0.274320 0.369199 Co\n0.500000 0.000240 0.888924 O\n0.500000 0.520008 0.635991 O\n0.500000 0.999810 0.386144 O\n0.000000 0.768854 0.004134 O\n0.000000 0.245836 0.758935 O\n0.000000 0.749623 0.516172 O\n0.500000 0.513133 0.120263 O\n0.000000 0.245195 0.259594 O\n0.500000 0.493347 0.867279 O\n0.500000 0.983995 0.616571 O\n0.500000 0.488747 0.377876 O\n0.000000 0.233134 0.991227 O\n0.000000 0.757870 0.735669 O\n0.000000 0.242769 0.494623 O\n0.500000 0.996558 0.108497 O\n0.000000 0.755846 0.240794 O\n",
"nsites": 32,
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"volume": 289.259583297022,
"volume_molar": 5.443631021230035,
"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 6
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{
"id": "mp-771061",
"created_at": "2022-09-04T14:41:57.218304Z",
"structure_string": "Mn4 Fe4 B4 O16\n1.0\n3.224775 0.000000 0.000000\n0.000000 9.508262 0.000000\n0.000000 0.096882 9.536186\nMn Fe B O\n4 4 4 16\ndirect\n0.000000 0.898059 0.186112 Mn\n0.500000 0.597865 0.694111 Mn\n0.000000 0.397725 0.309155 Mn\n0.500000 0.105471 0.812319 Mn\n0.000000 0.882450 0.568093 Fe\n0.500000 0.612886 0.064037 Fe\n0.000000 0.378476 0.936022 Fe\n0.500000 0.116519 0.430062 Fe\n0.000000 0.832600 0.874230 B\n0.500000 0.664016 0.372586 B\n0.000000 0.334257 0.623799 B\n0.500000 0.171149 0.125328 B\n0.000000 0.995350 0.388458 O\n0.000000 0.974757 0.875275 O\n0.000000 0.754895 0.000581 O\n0.000000 0.760186 0.745805 O\n0.500000 0.737974 0.246136 O\n0.500000 0.738502 0.501521 O\n0.500000 0.521330 0.374039 O\n0.500000 0.510750 0.888277 O\n0.000000 0.494871 0.121616 O\n0.000000 0.476929 0.624890 O\n0.000000 0.264404 0.491871 O\n0.000000 0.255779 0.746952 O\n0.500000 0.247388 0.252495 O\n0.500000 0.241035 0.997359 O\n0.500000 0.029427 0.135747 O\n0.500000 0.004950 0.613125 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.215918805784562,
"density_atomic": 0.09575969620269116,
"volume": 292.3985884492928,
"volume_molar": 6.288805205953397,
"formula_full": "Mn4 Fe4 B4 O16",
"formula_reduced": "MnFeBO4",
"formula_anonymous": "ABCD4",
"energy": -237.6216947,
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{
"id": "mp-759569",
"created_at": "2022-09-04T14:41:57.233059Z",
"structure_string": "Li4 Fe4 Co6 O20\n1.0\n2.912583 0.000000 0.000000\n0.000000 5.205895 0.000000\n0.000000 1.933361 23.755300\nLi Fe Co O\n4 4 6 20\ndirect\n0.500000 0.599426 0.702573 Li\n0.000000 0.600970 0.198899 Li\n0.500000 0.197235 0.898936 Li\n0.000000 0.197843 0.401435 Li\n0.000000 0.887183 0.301103 Fe\n0.000000 0.510909 0.503809 Fe\n0.000000 0.301657 0.095477 Fe\n0.500000 0.101358 0.198627 Fe\n0.500000 0.902695 0.798819 Co\n0.000000 0.705741 0.897946 Co\n0.500000 0.508264 0.996672 Co\n0.500000 0.697959 0.402449 Co\n0.500000 0.292950 0.603339 Co\n0.000000 0.095430 0.701222 Co\n0.500000 0.994052 0.656981 O\n0.500000 0.807275 0.945059 O\n0.000000 0.787350 0.746945 O\n0.000000 0.979602 0.152506 O\n0.000000 0.819543 0.445558 O\n0.500000 0.601195 0.849371 O\n0.500000 0.775625 0.249796 O\n0.500000 0.589489 0.556405 O\n0.000000 0.392592 0.948848 O\n0.000000 0.577643 0.359438 O\n0.000000 0.399244 0.652248 O\n0.000000 0.617968 0.038237 O\n0.500000 0.392912 0.450983 O\n0.500000 0.201941 0.746049 O\n0.500000 0.423512 0.146231 O\n0.000000 0.185797 0.561341 O\n0.000000 0.019730 0.850145 O\n0.000000 0.220388 0.244756 O\n0.500000 0.212118 0.044016 O\n0.500000 0.002862 0.354077 O\n",
"nsites": 34,
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"elements": [
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"density": 4.263147510355816,
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"volume": 360.1921421104107,
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"formula_full": "Li4 Fe4 Co6 O20",
"formula_reduced": "Li2Fe2Co3O10",
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{
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"created_at": "2022-09-04T14:41:59.201540Z",
"structure_string": "Mg1 V12 B4 O20\n1.0\n-0.000003 -0.000006 3.136386\n9.719849 -0.200681 -0.000009\n-0.264111 13.124917 -0.000025\nMg V B O\n1 12 4 20\ndirect\n0.500016 0.426604 0.089753 Mg\n0.500001 0.984241 0.233867 V\n0.500001 0.011087 0.776173 V\n0.500002 0.495649 0.708657 V\n0.499994 0.501482 0.295773 V\n0.499999 0.998317 0.504197 V\n0.499993 0.547292 0.919697 V\n0.999997 0.237686 0.398081 V\n0.000001 0.759869 0.610552 V\n0.000003 0.257182 0.889962 V\n0.999998 0.739591 0.118406 V\n0.000000 0.994521 0.004484 V\n0.999999 0.498889 0.503007 V\n0.000003 0.241497 0.161137 B\n0.999999 0.749145 0.847895 B\n0.000000 0.227021 0.640885 B\n0.999999 0.769323 0.366774 B\n0.000014 0.306996 0.066393 O\n0.999995 0.684913 0.943685 O\n0.000001 0.151798 0.548466 O\n0.999999 0.844260 0.459357 O\n0.000000 0.102683 0.161238 O\n0.000001 0.889119 0.848585 O\n0.000000 0.371832 0.638958 O\n0.999997 0.624536 0.367199 O\n0.499997 0.108436 0.369248 O\n0.500002 0.889175 0.639719 O\n0.500002 0.377979 0.842112 O\n0.499998 0.605130 0.155100 O\n0.999990 0.333329 0.246231 O\n0.000002 0.661947 0.760329 O\n-0.000000 0.161526 0.733470 O\n0.000001 0.834686 0.274395 O\n0.499997 0.385956 0.428556 O\n0.500000 0.612562 0.577715 O\n0.500002 0.115732 0.926053 O\n0.500000 0.879953 0.084516 O\n",
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"elements": [
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"chemical_system": "B-Mg-O-V",
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"formula_reduced": "MgV12(BO5)4",
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"energy_uncorrected": -287.61978588,
"band_gap": 0.0,
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},
{
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"created_at": "2022-09-04T14:41:57.544586Z",
"structure_string": "Nb3 Fe1 Se8 S2\n1.0\n3.500800 0.000000 0.000000\n0.000000 9.419676 0.000000\n0.000000 3.992242 9.291326\nNb Fe Se S\n3 1 8 2\ndirect\n0.000000 0.278956 0.641006 Nb\n0.500000 0.723055 0.368001 Nb\n0.000000 0.541501 0.079356 Nb\n0.500000 0.455247 0.901664 Fe\n0.500000 0.045240 0.761025 Se\n0.000000 0.955898 0.246726 Se\n0.500000 0.486598 0.647518 Se\n0.000000 0.510866 0.369016 Se\n0.500000 0.167393 0.507494 Se\n0.000000 0.836234 0.500578 Se\n0.000000 0.265404 0.914649 Se\n0.500000 0.756278 0.084976 Se\n0.000000 0.630916 0.832194 S\n0.500000 0.346413 0.145794 S\n",
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"elements": [
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"Se",
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],
"chemical_system": "Fe-Nb-S-Se",
"density": 5.584227259087803,
"density_atomic": 0.0456927263744683,
"volume": 306.3944988807403,
"volume_molar": 13.17964857392486,
"formula_full": "Nb3 Fe1 Se8 S2",
"formula_reduced": "Nb3Fe(Se4S)2",
"formula_anonymous": "AB2C3D8",
"energy": -88.9921504,
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"updated_at": "2021-11-28T01:35:34.633000Z",
"spacegroup": 6
},
{
"id": "mp-1175128",
"created_at": "2022-09-04T14:41:57.919012Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.861063 0.000000 0.000000\n0.000000 5.230476 0.000000\n0.000000 0.723724 14.550214\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.497456 0.994072 Li\n0.000000 0.325347 0.826485 Li\n0.500000 0.158990 0.662078 Li\n0.000000 0.998424 0.497504 Li\n0.000000 0.666314 0.173448 Li\n0.500000 0.853773 0.344803 Li\n0.500000 0.500959 0.501490 Li\n0.000000 0.002516 0.997070 Mn\n0.500000 0.177792 0.169502 Mn\n0.500000 0.816556 0.829370 Co\n0.000000 0.631697 0.656437 Co\n0.000000 0.369277 0.349345 Co\n0.500000 0.876995 0.081439 O\n0.000000 0.673993 0.907845 O\n0.500000 0.513834 0.741664 O\n0.000000 0.351899 0.590265 O\n0.000000 0.013399 0.237445 O\n0.500000 0.175404 0.411516 O\n0.500000 0.157123 0.923220 O\n0.000000 0.968755 0.758988 O\n0.500000 0.818311 0.594732 O\n0.000000 0.657447 0.409071 O\n0.000000 0.335143 0.094240 O\n0.500000 0.458595 0.247972 O\n",
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"elements": [
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"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11022325352683088,
"volume": 217.73989817999563,
"volume_molar": 5.463584649616673,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:33.177000Z",
"spacegroup": 6
}
]
}