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{
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"results": [
{
"id": "mp-759308",
"created_at": "2022-09-04T14:45:23.775636Z",
"structure_string": "Li4 Mn4 P6 O24\n1.0\n-9.122498 -0.179841 -0.158768\n0.305717 4.661028 -6.882364\n-3.741905 -2.707185 -6.838880\nLi Mn P O\n4 4 6 24\ndirect\n0.861017 0.256580 0.820958 Li\n0.872166 0.933167 0.389517 Li\n0.127834 0.066833 0.610483 Li\n0.138983 0.743420 0.179042 Li\n0.956868 0.648423 0.700369 Mn\n0.433115 0.148192 0.712119 Mn\n0.566885 0.851808 0.287881 Mn\n0.043132 0.351577 0.299631 Mn\n0.747101 0.951089 0.792050 P\n0.757508 0.535361 0.504574 P\n0.748130 0.253557 0.215411 P\n0.251870 0.746443 0.784589 P\n0.242492 0.464639 0.495426 P\n0.252899 0.048911 0.207950 P\n0.906157 0.158997 0.627739 O\n0.802745 0.493574 0.679959 O\n0.813793 0.823239 0.702386 O\n0.914226 0.530115 0.310524 O\n0.888967 0.210308 0.276436 O\n0.753200 0.742105 0.389235 O\n0.582161 0.975023 0.800733 O\n0.582319 0.380958 0.626900 O\n0.806811 0.467494 0.022532 O\n0.737781 0.113973 0.143952 O\n0.568668 0.204701 0.415785 O\n0.735052 0.875979 0.010896 O\n0.264948 0.124021 0.989104 O\n0.431332 0.795299 0.584215 O\n0.262219 0.886027 0.856048 O\n0.193189 0.532506 0.977468 O\n0.417681 0.619042 0.373100 O\n0.417839 0.024977 0.199267 O\n0.246800 0.257895 0.610765 O\n0.111033 0.789692 0.723564 O\n0.085774 0.469885 0.689476 O\n0.186207 0.176761 0.297614 O\n0.197255 0.506426 0.320041 O\n0.093843 0.841003 0.372261 O\n",
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"elements": [
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"volume_molar": 7.180838042062538,
"formula_full": "Li4 Mn4 P6 O24",
"formula_reduced": "Li2Mn2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -289.41111127000005,
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"is_stable": null,
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"energy_uncorrected": -266.25111127,
"band_gap": 0.8459,
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"updated_at": "2021-11-28T01:37:08.689000Z",
"spacegroup": 2
},
{
"id": "mp-685137",
"created_at": "2022-09-04T14:45:23.800381Z",
"structure_string": "Ce2 Sb1 O2\n1.0\n2.832727 2.838548 0.000000\n-2.832727 2.838548 0.000000\n0.000000 2.670780 6.274316\nCe Sb O\n2 1 2\ndirect\n0.662051 0.662051 0.691040 Ce\n0.337949 0.337949 0.308960 Ce\n0.000000 0.000000 0.000000 Sb\n0.250111 0.749889 0.500000 O\n0.749889 0.250111 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Ce-O-Sb",
"density": 7.142204362038701,
"density_atomic": 0.04955330852606422,
"volume": 100.90143622539519,
"volume_molar": 12.152853036709857,
"formula_full": "Ce2 Sb1 O2",
"formula_reduced": "Ce2SbO2",
"formula_anonymous": "AB2C2",
"energy": -40.75441345,
"energy_per_atom": -8.15088269,
"energy_above_hull": null,
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"energy_uncorrected": -39.18841345,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:04.690000Z",
"spacegroup": 12
},
{
"id": "mp-1194520",
"created_at": "2022-09-04T14:45:23.802540Z",
"structure_string": "Rb16 Al8 S20\n1.0\n9.719980 0.000000 0.000000\n0.000000 11.649180 0.000000\n0.000000 0.000000 11.688295\nRb Al S\n16 8 20\ndirect\n0.235315 0.518990 0.891107 Rb\n0.735315 0.481010 0.108893 Rb\n0.735315 0.981010 0.391107 Rb\n0.235315 0.018990 0.608893 Rb\n0.713890 0.553151 0.423315 Rb\n0.213890 0.446849 0.576685 Rb\n0.213890 0.946849 0.923315 Rb\n0.713890 0.053151 0.076685 Rb\n0.366196 0.754044 0.426092 Rb\n0.866196 0.245956 0.573908 Rb\n0.866196 0.745956 0.926092 Rb\n0.366196 0.254044 0.073908 Rb\n0.474685 0.756205 0.111164 Rb\n0.974685 0.243795 0.888836 Rb\n0.974685 0.743795 0.611164 Rb\n0.474685 0.256205 0.388836 Rb\n0.180778 0.540413 0.219964 Al\n0.680778 0.459587 0.780036 Al\n0.680778 0.959587 0.719964 Al\n0.180778 0.040413 0.280036 Al\n0.000780 0.749764 0.263132 Al\n0.500780 0.250236 0.736868 Al\n0.500780 0.750236 0.763132 Al\n0.000780 0.249764 0.236868 Al\n0.403257 0.508408 0.254398 S\n0.903257 0.491592 0.745602 S\n0.903257 0.991592 0.754398 S\n0.403257 0.008408 0.245602 S\n0.049765 0.590382 0.374723 S\n0.549765 0.409618 0.625277 S\n0.549765 0.909618 0.874723 S\n0.049765 0.090382 0.125277 S\n0.142499 0.706819 0.112412 S\n0.642499 0.293181 0.887588 S\n0.642499 0.793181 0.612412 S\n0.142499 0.206819 0.387588 S\n0.280127 0.737231 0.714075 S\n0.780127 0.262769 0.285925 S\n0.780127 0.762769 0.214075 S\n0.280127 0.237231 0.785925 S\n0.072290 0.897680 0.379797 S\n0.572290 0.102320 0.620203 S\n0.572290 0.602320 0.879797 S\n0.072290 0.397680 0.120203 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Rb",
"Al",
"S"
],
"chemical_system": "Al-Rb-S",
"density": 2.7912348790256356,
"density_atomic": 0.033246105987414676,
"volume": 1323.4632656424849,
"volume_molar": 18.113822900882536,
"formula_full": "Rb16 Al8 S20",
"formula_reduced": "Rb4Al2S5",
"formula_anonymous": "A2B4C5",
"energy": -194.33372849,
"energy_per_atom": -4.4166756475,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:02.798000Z",
"spacegroup": 33
},
{
"id": "mp-1096387",
"created_at": "2022-09-04T14:45:23.814607Z",
"structure_string": "Sc1 Ti1 Rh2\n1.0\n-4.532923 5.477215 7.351679\n4.532923 -5.477215 7.351679\n4.532923 5.477215 -7.351679\nSc Ti Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Ti\n0.000000 0.261844 0.261844 Rh\n0.000000 0.738156 0.738156 Rh\n",
"nsites": 4,
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"elements": [
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"Ti",
"Rh"
],
"chemical_system": "Rh-Sc-Ti",
"density": 0.6792092047180909,
"density_atomic": 0.005478672412413118,
"volume": 730.1038826371758,
"volume_molar": 109.91970876658982,
"formula_full": "Sc1 Ti1 Rh2",
"formula_reduced": "ScTiRh2",
"formula_anonymous": "ABC2",
"energy": -20.49841252,
"energy_per_atom": -5.12460313,
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"formation_energy": null,
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"energy_uncorrected": -20.49841252,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:02.609000Z",
"spacegroup": 71
},
{
"id": "mp-554429",
"created_at": "2022-09-04T14:45:23.827283Z",
"structure_string": "Mn12 Si4 O16 F8\n1.0\n4.926294 0.000000 0.000000\n0.000000 9.323303 0.000000\n0.000000 0.000000 10.960641\nMn Si O F\n12 4 16 8\ndirect\n0.993489 0.750000 0.911877 Mn\n0.985505 0.429942 0.362466 Mn\n0.485505 0.929942 0.137534 Mn\n0.985505 0.070058 0.362466 Mn\n0.014495 0.929942 0.637534 Mn\n0.006511 0.250000 0.088123 Mn\n0.514495 0.429942 0.862466 Mn\n0.485505 0.570058 0.137534 Mn\n0.014495 0.570058 0.637534 Mn\n0.506511 0.750000 0.411877 Mn\n0.514495 0.070058 0.862466 Mn\n0.493489 0.250000 0.588123 Mn\n0.421416 0.250000 0.278804 Si\n0.578584 0.750000 0.721196 Si\n0.078584 0.250000 0.778804 Si\n0.921416 0.750000 0.221196 Si\n0.246601 0.750000 0.722992 O\n0.753399 0.250000 0.277008 O\n0.215371 0.250000 0.917209 O\n0.220967 0.110132 0.709415 O\n0.279033 0.389868 0.209415 O\n0.284629 0.250000 0.417209 O\n0.220967 0.389868 0.709415 O\n0.779033 0.889868 0.290585 O\n0.720967 0.889868 0.790585 O\n0.715371 0.750000 0.582791 O\n0.720967 0.610132 0.790585 O\n0.746601 0.250000 0.777008 O\n0.253399 0.750000 0.222992 O\n0.279033 0.110132 0.209415 O\n0.784629 0.750000 0.082791 O\n0.779033 0.610132 0.290585 O\n0.768428 0.417171 0.532206 F\n0.268428 0.582829 0.967794 F\n0.268428 0.917171 0.967794 F\n0.731572 0.417171 0.032206 F\n0.768428 0.082829 0.532206 F\n0.231572 0.582829 0.467794 F\n0.231572 0.917171 0.467794 F\n0.731572 0.082829 0.032206 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "F-Mn-O-Si",
"density": 3.8908904866727205,
"density_atomic": 0.07945731995582278,
"volume": 503.414915356313,
"volume_molar": 7.579088702398006,
"formula_full": "Mn12 Si4 O16 F8",
"formula_reduced": "Mn3Si(O2F)2",
"formula_anonymous": "AB2C3D4",
"energy": -334.9711818100001,
"energy_per_atom": -8.374279545250001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:09.544000Z",
"spacegroup": 62
},
{
"id": "mp-1518330",
"created_at": "2022-09-04T14:45:23.830871Z",
"structure_string": "K1 Ca1 Ce1 Nb1 O6\n1.0\n0.000000 -4.236546 -4.236546\n4.236546 -0.000000 -4.236546\n4.236546 -4.236546 -0.000000\nK Ca Ce Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Nb\n0.737390 0.262610 0.262610 O\n0.262610 0.737390 0.737390 O\n0.737390 0.262610 0.737390 O\n0.262610 0.737390 0.262610 O\n0.737390 0.737390 0.262610 O\n0.262610 0.262610 0.737390 O\n",
"nsites": 10,
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"elements": [
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"Ca",
"Ce",
"Nb",
"O"
],
"chemical_system": "Ca-Ce-K-Nb-O",
"density": 4.4570867678498605,
"density_atomic": 0.06575582416329234,
"volume": 152.07778363733777,
"volume_molar": 9.158338195328728,
"formula_full": "K1 Ca1 Ce1 Nb1 O6",
"formula_reduced": "KCaCeNbO6",
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"energy": -80.10200688,
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"spacegroup": 216
},
{
"id": "mp-753529",
"created_at": "2022-09-04T14:45:23.840825Z",
"structure_string": "Li6 Mn4 O2 F10\n1.0\n0.000000 4.296445 9.201449\n3.094195 0.000000 9.201449\n3.094195 4.296445 0.000000\nLi Mn O F\n6 4 2 10\ndirect\n0.174870 0.174870 0.825130 Li\n0.569344 0.569344 0.930656 Li\n0.930656 0.930656 0.569344 Li\n0.500000 0.500000 0.500000 Li\n0.825130 0.825130 0.174870 Li\n0.250000 0.250000 0.250000 Li\n0.669957 0.669957 0.330043 Mn\n0.000000 0.000000 0.000000 Mn\n0.330043 0.330043 0.669957 Mn\n0.750000 0.750000 0.750000 Mn\n0.997064 0.502936 0.997064 O\n0.502936 0.997064 0.502936 O\n0.363652 0.793892 0.682877 F\n0.923074 0.411255 0.590208 F\n0.411255 0.923074 0.075463 F\n0.682877 0.159578 0.363652 F\n0.793892 0.363652 0.159578 F\n0.243964 0.756036 0.243964 F\n0.590208 0.075463 0.923074 F\n0.756036 0.243964 0.756036 F\n0.159578 0.682877 0.793892 F\n0.075463 0.590208 0.411255 F\n",
"nsites": 22,
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"volume": 244.6488370406294,
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"formula_full": "Li6 Mn4 O2 F10",
"formula_reduced": "Li3Mn2OF5",
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"energy": -138.66215482,
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"updated_at": "2021-11-28T01:37:04.785000Z",
"spacegroup": 22
},
{
"id": "mp-12931",
"created_at": "2022-09-04T14:45:24.369854Z",
"structure_string": "Sm2 Ta2 O8\n1.0\n5.607123 0.000000 0.000000\n0.000000 5.235163 0.000000\n0.000000 0.643041 5.389714\nSm Ta O\n2 2 8\ndirect\n0.765484 0.000000 0.750000 Sm\n0.234516 0.000000 0.250000 Sm\n0.688714 0.500000 0.250000 Ta\n0.311286 0.500000 0.750000 Ta\n0.563195 0.272687 0.006879 O\n0.563195 0.727313 0.493121 O\n0.436805 0.727313 0.993121 O\n0.436805 0.272687 0.506879 O\n0.091114 0.746523 0.607207 O\n0.091114 0.253477 0.892793 O\n0.908886 0.253477 0.392793 O\n0.908886 0.746523 0.107207 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"density": 8.298047496559901,
"density_atomic": 0.07584819225079086,
"volume": 158.21075814598439,
"volume_molar": 7.93972879417862,
"formula_full": "Sm2 Ta2 O8",
"formula_reduced": "SmTaO4",
"formula_anonymous": "ABC4",
"energy": -117.15173734,
"energy_per_atom": -9.762644778333334,
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"updated_at": "2021-11-28T01:36:58.843000Z",
"spacegroup": 13
},
{
"id": "mp-1324091",
"created_at": "2022-09-04T14:45:23.816991Z",
"structure_string": "Li12 Ti18 O40\n1.0\n2.987620 5.172982 0.000000\n-2.987620 5.172982 0.000000\n0.000000 3.422552 24.456152\nLi Ti O\n12 18 40\ndirect\n0.026103 0.026103 0.925935 Li\n0.773045 0.773045 0.673979 Li\n0.366777 0.366777 0.877666 Li\n0.821774 0.821774 0.526653 Li\n0.424484 0.424484 0.725272 Li\n0.500000 0.500000 0.500000 Li\n0.178226 0.178226 0.473347 Li\n0.575516 0.575516 0.274728 Li\n0.973897 0.973897 0.074065 Li\n0.226955 0.226955 0.326021 Li\n0.633223 0.633223 0.122334 Li\n0.500000 0.500000 0.000000 Li\n0.901820 0.399160 0.799332 Ti\n0.685090 0.685090 0.904028 Ti\n0.896464 0.896464 0.801237 Ti\n0.399160 0.901820 0.799332 Ti\n0.301686 0.301686 0.597824 Ti\n0.791064 0.304898 0.597826 Ti\n0.695102 0.208936 0.402174 Ti\n0.899376 0.899376 0.301722 Ti\n0.100624 0.100624 0.698278 Ti\n0.304898 0.791064 0.597826 Ti\n0.208936 0.695102 0.402174 Ti\n0.698314 0.698314 0.402176 Ti\n0.989209 0.504864 0.000522 Ti\n0.103536 0.103536 0.198763 Ti\n0.600840 0.098180 0.200668 Ti\n0.098180 0.600840 0.200668 Ti\n0.314910 0.314910 0.095972 Ti\n0.504864 0.989209 0.000522 Ti\n0.013427 0.567450 0.846017 O\n0.564662 0.564662 0.847147 O\n0.964444 0.410647 0.648380 O\n0.567450 0.013427 0.846017 O\n0.745084 0.745084 0.756931 O\n0.781485 0.229161 0.752338 O\n0.230191 0.230191 0.752094 O\n0.410647 0.964444 0.648380 O\n0.966365 0.966365 0.647861 O\n0.631951 0.169517 0.557357 O\n0.050743 0.050743 0.841895 O\n0.449646 0.449646 0.643004 O\n0.229161 0.781485 0.752338 O\n0.849699 0.849699 0.443305 O\n0.169517 0.631951 0.557357 O\n0.632981 0.632981 0.557728 O\n0.830483 0.368049 0.442643 O\n0.367019 0.367019 0.442272 O\n0.770839 0.218515 0.247662 O\n0.368049 0.830483 0.442643 O\n0.550354 0.550354 0.356996 O\n0.150301 0.150301 0.556695 O\n0.949257 0.949257 0.158105 O\n0.033635 0.033635 0.352139 O\n0.589353 0.035556 0.351620 O\n0.435338 0.435338 0.152853 O\n0.986573 0.432550 0.153983 O\n0.218515 0.770839 0.247662 O\n0.769809 0.769809 0.247906 O\n0.254916 0.254916 0.243069 O\n0.661288 0.661288 0.040672 O\n0.844587 0.384965 0.948954 O\n0.432550 0.986573 0.153983 O\n0.035556 0.589353 0.351620 O\n0.384965 0.844587 0.948954 O\n0.831978 0.831978 0.951481 O\n0.168022 0.168022 0.048519 O\n0.615035 0.155413 0.051046 O\n0.155413 0.615035 0.051046 O\n0.338712 0.338712 0.959328 O\n",
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"elements": [
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},
{
"id": "mp-1233060",
"created_at": "2022-09-04T14:45:23.863876Z",
"structure_string": "Mg1 Al1 Bi12 O20\n1.0\n-5.189958 -5.245176 5.192765\n-5.199147 5.196345 -5.250442\n5.141168 -5.144722 -5.141175\nMg Al Bi O\n1 1 12 20\ndirect\n-0.000028 0.000196 0.578352 Mg\n0.000211 0.000453 0.001341 Al\n0.801434 0.631716 0.502863 Bi\n0.191284 0.713802 0.882874 Bi\n0.850122 0.345787 0.151090 Bi\n0.653943 0.504506 0.806199 Bi\n0.165848 0.314067 0.489753 Bi\n0.685729 0.852440 0.176252 Bi\n0.367811 0.169832 0.871973 Bi\n0.286700 0.478604 0.169271 Bi\n0.521509 0.808875 0.691462 Bi\n0.148390 0.834136 0.324413 Bi\n0.495109 0.151041 0.302201 Bi\n0.829170 0.198268 0.700531 Bi\n0.179135 0.220391 0.198485 O\n0.779944 0.959236 0.978127 O\n0.041805 0.821948 0.019924 O\n0.001248 0.000783 0.802893 O\n0.729224 0.811111 0.424010 O\n0.363290 0.745163 0.133626 O\n0.632496 0.243389 0.878925 O\n0.756269 0.389782 0.635540 O\n0.383482 0.271477 0.622126 O\n0.728028 0.112390 0.351983 O\n0.189606 0.918703 0.613046 O\n0.254000 0.618337 0.388135 O\n0.381841 0.636161 0.770329 O\n0.887758 0.616470 0.239141 O\n0.609363 0.367592 0.245982 O\n0.081145 0.270586 0.694254 O\n0.599475 0.603625 0.600014 O\n0.397521 0.996651 0.997264 O\n0.003500 0.400844 0.999910 O\n0.000066 0.000211 0.349853 O\n",
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"elements": [
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],
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"density": 8.524874723501304,
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"formula_full": "Mg1 Al1 Bi12 O20",
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},
{
"id": "mp-1175622",
"created_at": "2022-09-04T14:45:23.879960Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.138081 0.000000 0.000000\n-1.736415 -5.552347 0.000000\n-1.691866 0.399850 -9.937605\nLi Mn Co O\n9 2 5 16\ndirect\n0.498257 0.870358 0.127895 Li\n0.499610 0.128465 0.376721 Li\n0.501520 0.368601 0.625409 Li\n0.497493 0.613782 0.870398 Li\n0.497027 0.378025 0.125427 Li\n0.501508 0.623095 0.378341 Li\n0.500784 0.880517 0.625723 Li\n0.506170 0.137957 0.867802 Li\n0.000005 0.255122 0.750794 Li\n0.001745 0.003735 0.995862 Mn\n0.996252 0.745455 0.751015 Mn\n0.001668 0.250188 0.251071 Co\n0.998502 0.492841 0.507713 Co\n0.999775 0.496198 0.997085 Co\n0.001532 0.745002 0.253099 Co\n0.004664 0.010066 0.507524 Co\n0.785544 0.693830 0.060537 O\n0.773083 0.948500 0.314406 O\n0.761104 0.197978 0.554979 O\n0.775262 0.456560 0.819311 O\n0.778806 0.187361 0.053731 O\n0.764125 0.441519 0.309364 O\n0.767099 0.694154 0.576290 O\n0.779989 0.931323 0.820915 O\n0.227500 0.050584 0.177124 O\n0.236162 0.314439 0.436333 O\n0.228314 0.579283 0.690669 O\n0.218069 0.806713 0.934651 O\n0.222699 0.547424 0.178305 O\n0.223961 0.801204 0.433263 O\n0.227045 0.044110 0.683036 O\n0.224726 0.305614 0.945204 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1226444",
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"structure_string": "Cr18 Co12\n1.0\n0.000000 0.000000 4.493591\n8.643062 -0.053061 0.000000\n-0.053061 8.643062 0.000000\nCr Co\n18 12\ndirect\n0.498806 0.103090 0.896910 Cr\n0.498806 0.896910 0.103090 Cr\n0.002876 0.393165 0.393165 Cr\n0.002876 0.606835 0.606835 Cr\n0.497545 0.373140 0.960325 Cr\n0.497545 0.626860 0.039675 Cr\n0.001222 0.129876 0.465961 Cr\n0.001222 0.870124 0.534039 Cr\n0.497545 0.960325 0.373140 Cr\n0.497545 0.039675 0.626860 Cr\n0.001222 0.465961 0.129876 Cr\n0.001222 0.534039 0.870124 Cr\n0.750814 0.183158 0.183158 Cr\n0.750814 0.816842 0.816842 Cr\n0.751254 0.680706 0.319294 Cr\n0.751254 0.319294 0.680706 Cr\n0.251016 0.817936 0.817936 Cr\n0.251016 0.182064 0.182064 Cr\n0.496039 0.434607 0.238918 Co\n0.496039 0.565393 0.761082 Co\n0.999783 0.065979 0.738314 Co\n0.999783 0.934021 0.261686 Co\n0.496039 0.238918 0.434607 Co\n0.496039 0.761082 0.565393 Co\n0.999783 0.738314 0.065979 Co\n0.999783 0.261686 0.934021 Co\n0.511302 0.500000 0.500000 Co\n0.001021 0.000000 0.000000 Co\n0.249895 0.315519 0.684481 Co\n0.249895 0.684481 0.315519 Co\n",
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"formula_full": "Cr18 Co12",
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]
}