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{
"id": "mp-756870",
"created_at": "2022-09-04T14:46:22.782846Z",
"structure_string": "Li3 Mn1 Ni4 O8\n1.0\n-0.014659 3.063117 -5.016182\n1.670602 -2.567488 -5.016182\n-5.100576 1.540883 -2.517414\nLi Mn Ni O\n3 1 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.491289 0.265305 0.774016 O\n0.971621 0.263021 0.763020 O\n0.500001 0.734642 0.763020 O\n0.981201 0.750650 0.769449 O\n0.018799 0.249350 0.230551 O\n0.499999 0.265358 0.236980 O\n0.028379 0.736979 0.236980 O\n0.508711 0.734695 0.225984 O\n",
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"formula_full": "Li3 Mn1 Ni4 O8",
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"spacegroup": 12
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{
"id": "mp-756869",
"created_at": "2022-09-04T14:42:20.358990Z",
"structure_string": "K4 Tb2 O6\n1.0\n3.520667 -5.509736 0.000000\n3.520667 5.509736 0.000000\n0.000000 0.000000 6.186537\nK Tb O\n4 2 6\ndirect\n0.525373 0.188412 0.767411 K\n0.811588 0.474627 0.267411 K\n0.188412 0.525373 0.767411 K\n0.474627 0.811588 0.267411 K\n0.893353 0.893353 0.731793 Tb\n0.106647 0.106647 0.231793 Tb\n0.893932 0.156668 0.499653 O\n0.843332 0.106068 0.999653 O\n0.398422 0.398422 0.134078 O\n0.601578 0.601578 0.634078 O\n0.106068 0.843332 0.999653 O\n0.156668 0.893932 0.499653 O\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.049997454761609696,
"volume": 240.01221776621603,
"volume_molar": 12.044894662566048,
"formula_full": "K4 Tb2 O6",
"formula_reduced": "K2TbO3",
"formula_anonymous": "AB2C3",
"energy": -71.31116536,
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"updated_at": "2021-11-28T01:35:47.678000Z",
"spacegroup": 36
},
{
"id": "mp-756868",
"created_at": "2022-09-04T14:47:08.555552Z",
"structure_string": "Rb6 Dy2 O6\n1.0\n6.255421 3.882746 0.000000\n-6.255421 3.882746 0.000000\n0.000000 1.143237 7.213508\nRb Dy O\n6 2 6\ndirect\n0.636623 0.636623 0.643158 Rb\n0.205944 0.794056 0.500000 Rb\n0.794056 0.205944 0.500000 Rb\n0.740013 0.259987 0.000000 Rb\n0.259987 0.740013 0.000000 Rb\n0.363377 0.363377 0.356842 Rb\n0.822219 0.822219 0.149596 Dy\n0.177781 0.177781 0.850404 Dy\n0.897065 0.897065 0.844430 O\n0.831091 0.553237 0.269070 O\n0.553237 0.831091 0.269070 O\n0.168909 0.446763 0.730930 O\n0.446763 0.168909 0.730930 O\n0.102935 0.102935 0.155570 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Dy-O-Rb",
"density": 4.425195042472092,
"density_atomic": 0.03995360738065868,
"volume": 350.4064067761081,
"volume_molar": 15.07283360579672,
"formula_full": "Rb6 Dy2 O6",
"formula_reduced": "Rb3DyO3",
"formula_anonymous": "AB3C3",
"energy": -75.63576531,
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"energy_uncorrected": -71.51376531,
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"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.018000Z",
"spacegroup": 12
},
{
"id": "mp-756867",
"created_at": "2022-09-04T14:43:36.146944Z",
"structure_string": "Li3 Cu3 B3 O9\n1.0\n4.047665 -7.010761 0.000000\n4.047665 7.010761 0.000000\n0.000000 0.000000 3.050277\nLi Cu B O\n3 3 3 9\ndirect\n0.612878 0.648066 0.500000 Li\n0.351934 0.964812 0.500000 Li\n0.035188 0.387122 0.500000 Li\n0.713774 0.033713 0.000000 Cu\n0.966287 0.680061 0.000000 Cu\n0.319939 0.286226 0.000000 Cu\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.000000 B\n0.000000 0.000000 0.500000 B\n0.444440 0.581098 0.000000 O\n0.470333 0.250734 0.500000 O\n0.418902 0.863342 0.000000 O\n0.780401 0.529667 0.500000 O\n0.749266 0.219599 0.500000 O\n0.803128 0.922023 0.500000 O\n0.136658 0.555560 0.000000 O\n0.118895 0.196872 0.500000 O\n0.077977 0.881105 0.500000 O\n",
"nsites": 18,
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"elements": [
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"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-Li-O",
"density": 3.7206354025543047,
"density_atomic": 0.10397609574866572,
"volume": 173.11671370610188,
"volume_molar": 5.791851210259816,
"formula_full": "Li3 Cu3 B3 O9",
"formula_reduced": "LiCuBO3",
"formula_anonymous": "ABCD3",
"energy": -119.38000743,
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"updated_at": "2021-11-28T01:36:22.775000Z",
"spacegroup": 174
},
{
"id": "mp-756866",
"created_at": "2022-09-04T14:40:57.741193Z",
"structure_string": "Li2 Ti1 Mn3 O8\n1.0\n5.112389 -3.003168 0.000000\n5.112389 3.003168 0.000000\n3.348239 0.000000 4.893346\nLi Ti Mn O\n2 1 3 8\ndirect\n0.875944 0.875944 0.875944 Li\n0.124056 0.124056 0.124056 Li\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.708231 0.265111 0.265111 O\n0.265111 0.265111 0.708231 O\n0.265111 0.708231 0.265111 O\n0.259660 0.259660 0.259660 O\n0.740340 0.740340 0.740340 O\n0.734889 0.291769 0.734889 O\n0.291769 0.734889 0.734889 O\n0.734889 0.734889 0.291769 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.918297044349936,
"density_atomic": 0.093172681692028,
"volume": 150.25863531840216,
"volume_molar": 6.463418944949465,
"formula_full": "Li2 Ti1 Mn3 O8",
"formula_reduced": "Li2TiMn3O8",
"formula_anonymous": "AB2C3D8",
"energy": -111.74699964,
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"updated_at": "2021-11-28T01:35:01.327000Z",
"spacegroup": 166
},
{
"id": "mp-756865",
"created_at": "2022-09-04T14:43:05.895856Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n9.225417 -0.000114 0.000015\n-0.000081 6.481447 0.000056\n0.000008 0.000044 5.086789\nLi Cr P O\n4 4 4 16\ndirect\n0.165740 0.749973 0.456806 Li\n0.334194 0.250007 0.956819 Li\n0.665782 0.749999 0.043090 Li\n0.834189 0.249983 0.543105 Li\n0.999860 0.999676 0.000272 Cr\n0.000160 0.499677 0.999587 Cr\n0.499988 0.000230 0.500170 Cr\n0.500030 0.500114 0.500055 Cr\n0.183351 0.249944 0.460638 P\n0.316653 0.750078 0.960704 P\n0.683324 0.250070 0.039374 P\n0.816689 0.749951 0.539334 P\n0.148107 0.250038 0.756894 O\n0.122801 0.052718 0.329126 O\n0.122721 0.447081 0.329041 O\n0.145865 0.749944 0.908221 O\n0.354162 0.250092 0.408416 O\n0.377214 0.947292 0.829171 O\n0.377357 0.552914 0.829286 O\n0.351776 0.750072 0.256990 O\n0.648169 0.250070 0.743083 O\n0.622648 0.052892 0.170806 O\n0.622801 0.447281 0.170938 O\n0.645897 0.750093 0.591737 O\n0.854124 0.249947 0.091668 O\n0.877263 0.552726 0.670791 O\n0.877351 0.947101 0.670836 O\n0.851783 0.750037 0.243042 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.3610106123776817,
"density_atomic": 0.09205689617904707,
"volume": 304.1597225431226,
"volume_molar": 6.541759509561535,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -218.45421024,
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"updated_at": "2021-11-28T01:36:07.783000Z",
"spacegroup": 62
},
{
"id": "mp-756864",
"created_at": "2022-09-04T14:39:47.891115Z",
"structure_string": "Li4 Cr4 Sn4 O16\n1.0\n0.000004 -3.492522 4.939149\n6.295566 0.000001 0.000005\n0.000004 7.074004 5.002055\nLi Cr Sn O\n4 4 4 16\ndirect\n0.000000 0.250006 0.126224 Li\n0.500001 0.750006 0.626226 Li\n0.000000 0.750006 0.873774 Li\n0.500000 0.250006 0.373776 Li\n0.750027 0.249986 0.750003 Cr\n0.249971 0.249960 0.749973 Cr\n0.249955 0.749998 0.249994 Cr\n0.750045 0.749910 0.250027 Cr\n0.999999 0.500007 0.500000 Sn\n0.500000 0.000007 0.000000 Sn\n0.000001 0.000005 0.500000 Sn\n0.499998 0.500006 0.000000 Sn\n0.000002 0.531636 0.260570 O\n0.499997 0.031642 0.760567 O\n0.000000 0.968376 0.260567 O\n0.499997 0.468369 0.760566 O\n0.000001 0.031640 0.739433 O\n0.499998 0.531635 0.239431 O\n0.000002 0.468373 0.739435 O\n0.500002 0.968375 0.239432 O\n0.233032 0.750008 0.486975 O\n0.733031 0.250005 0.986983 O\n0.766967 0.750007 0.486976 O\n0.266969 0.250007 0.986980 O\n0.766970 0.250006 0.513017 O\n0.266967 0.750007 0.013025 O\n0.233034 0.250006 0.513018 O\n0.733033 0.750006 0.013026 O\n",
"nsites": 28,
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],
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"density": 4.864551816973285,
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"volume": 329.94650252199426,
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"formula_full": "Li4 Cr4 Sn4 O16",
"formula_reduced": "LiCrSnO4",
"formula_anonymous": "ABCD4",
"energy": -205.28221022,
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"updated_at": "2021-11-28T01:34:33.849000Z",
"spacegroup": 74
},
{
"id": "mp-756863",
"created_at": "2022-09-04T14:47:06.941450Z",
"structure_string": "Li10 Mn6 V4 O20\n1.0\n-1.165995 5.121146 -0.118844\n-1.564492 -2.649372 7.260542\n10.398879 0.181602 0.242955\nLi Mn V O\n10 6 4 20\ndirect\n0.499979 0.499997 0.249997 Li\n0.499917 0.499971 0.749991 Li\n0.900577 0.397428 0.100407 Li\n0.900616 0.397526 0.600446 Li\n0.099337 0.602573 0.399613 Li\n0.099284 0.602490 0.899565 Li\n0.291189 0.776836 0.190424 Li\n0.291110 0.776925 0.690455 Li\n0.708904 0.223103 0.309547 Li\n0.708789 0.223063 0.809530 Li\n0.499985 0.999990 0.499900 Mn\n0.891029 0.900328 0.847164 Mn\n0.108939 0.099200 0.152620 Mn\n0.500370 0.000300 0.000158 Mn\n0.891734 0.900601 0.347248 Mn\n0.108690 0.099377 0.652906 Mn\n0.704933 0.687354 0.551680 V\n0.294921 0.312765 0.448248 V\n0.704870 0.687403 0.051713 V\n0.294854 0.312530 0.948227 V\n0.070323 0.832360 0.025039 O\n0.070351 0.832422 0.525063 O\n0.929672 0.167566 0.474941 O\n0.929654 0.167500 0.974932 O\n0.684955 0.935813 0.160277 O\n0.684848 0.935834 0.660300 O\n0.315276 0.064280 0.339743 O\n0.315064 0.064232 0.839784 O\n0.327361 0.540786 0.068868 O\n0.327370 0.540783 0.568820 O\n0.672570 0.459284 0.431151 O\n0.672524 0.459230 0.931160 O\n0.493332 0.236995 0.105282 O\n0.493274 0.237026 0.605318 O\n0.506869 0.763206 0.394789 O\n0.506666 0.763059 0.894764 O\n0.883115 0.654313 0.210574 O\n0.883093 0.654301 0.710545 O\n0.116870 0.345612 0.289405 O\n0.116786 0.345639 0.789411 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 387.64822416645967,
"volume_molar": 5.836180428236135,
"formula_full": "Li10 Mn6 V4 O20",
"formula_reduced": "Li5Mn3V2O10",
"formula_anonymous": "A2B3C5D10",
"energy": -301.15137943,
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"updated_at": "2021-11-28T01:37:52.175000Z",
"spacegroup": 2
},
{
"id": "mp-756862",
"created_at": "2022-09-04T14:44:19.633712Z",
"structure_string": "Li7 Fe5 O12\n1.0\n4.382485 2.622330 0.000000\n-4.382485 2.622330 0.000000\n0.000000 1.464108 9.556343\nLi Fe O\n7 5 12\ndirect\n0.748520 0.251480 0.000000 Li\n0.828230 0.656050 0.757991 Li\n0.667059 0.840697 0.244204 Li\n0.343950 0.171770 0.242009 Li\n0.159303 0.332941 0.755796 Li\n0.253919 0.746081 0.500000 Li\n0.077038 0.922962 0.000000 Li\n0.921962 0.078038 0.500000 Fe\n0.999974 0.511765 0.241870 Fe\n0.488235 0.000026 0.758130 Fe\n0.579327 0.420673 0.500000 Fe\n0.421126 0.578874 0.000000 Fe\n0.074956 0.253959 0.116243 O\n0.746041 0.925044 0.883757 O\n0.842866 0.339991 0.629497 O\n0.660009 0.157134 0.370503 O\n0.709421 0.546961 0.122448 O\n0.453039 0.290579 0.877552 O\n0.564577 0.729441 0.616914 O\n0.270559 0.435423 0.383086 O\n0.360147 0.839077 0.126984 O\n0.160923 0.639853 0.873016 O\n0.227265 0.058447 0.620721 O\n0.941553 0.772735 0.379279 O\n",
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"volume": 219.64913969545213,
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"formula_full": "Li7 Fe5 O12",
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"energy": -160.58775704,
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},
{
"id": "mp-756861",
"created_at": "2022-09-04T14:47:06.654031Z",
"structure_string": "Li1 La4 Ti3 O12\n1.0\n5.586398 0.000000 0.000000\n-0.026971 5.629087 0.000000\n-0.005268 -0.024650 7.912932\nLi La Ti O\n1 4 3 12\ndirect\n0.500000 0.000000 0.500000 Li\n0.004448 0.032848 0.261354 La\n0.489681 0.546606 0.262489 La\n0.510319 0.453394 0.737511 La\n0.995552 0.967152 0.738646 La\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.077911 0.514469 0.751265 O\n0.214521 0.782410 0.043344 O\n0.199575 0.781799 0.459398 O\n0.283701 0.287225 0.043756 O\n0.279366 0.301479 0.459142 O\n0.418307 0.019627 0.762585 O\n0.581693 0.980373 0.237415 O\n0.720634 0.698521 0.540858 O\n0.716299 0.712775 0.956244 O\n0.800425 0.218201 0.540602 O\n0.785479 0.217590 0.956656 O\n0.922089 0.485531 0.248735 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "La-Li-O-Ti",
"density": 5.9936852612793485,
"density_atomic": 0.08037532232580002,
"volume": 248.83259464802313,
"volume_molar": 7.492524553232091,
"formula_full": "Li1 La4 Ti3 O12",
"formula_reduced": "LiLa4Ti3O12",
"formula_anonymous": "AB3C4D12",
"energy": -177.69028042,
"energy_per_atom": -8.884514021,
"energy_above_hull": null,
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"energy_uncorrected": -169.44628042,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:58.477000Z",
"spacegroup": 2
},
{
"id": "mp-756860",
"created_at": "2022-09-04T14:46:03.352279Z",
"structure_string": "Li1 Mn5 Cu2 O12\n1.0\n5.102253 0.048659 -0.061135\n2.216392 4.595972 0.061135\n-0.532515 0.839095 9.593445\nLi Mn Cu O\n1 5 2 12\ndirect\n0.925287 0.925287 0.750000 Li\n0.077284 0.077284 0.250000 Mn\n0.414927 0.414927 0.250000 Mn\n0.586359 0.586359 0.750000 Mn\n0.510570 0.995440 0.508131 Mn\n0.995440 0.510570 0.991869 Mn\n0.256331 0.256331 0.750000 Cu\n0.745200 0.745200 0.250000 Cu\n0.179211 0.309273 0.373778 O\n0.064973 0.748958 0.148105 O\n0.309273 0.179211 0.126222 O\n0.289182 0.532055 0.852899 O\n0.264239 0.950554 0.650361 O\n0.532055 0.289182 0.647101 O\n0.424752 0.740107 0.349532 O\n0.748958 0.064973 0.351895 O\n0.740107 0.424752 0.150468 O\n0.675644 0.806346 0.881275 O\n0.950554 0.264239 0.849639 O\n0.806346 0.675644 0.618725 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.465076461454406,
"density_atomic": 0.08952422723976285,
"volume": 223.4032129251025,
"volume_molar": 6.726827972356093,
"formula_full": "Li1 Mn5 Cu2 O12",
"formula_reduced": "LiMn5(CuO6)2",
"formula_anonymous": "AB2C5D12",
"energy": -148.3189229,
"energy_per_atom": -7.4159461449999995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -131.7349229,
"band_gap": 0.2438000000000002,
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"updated_at": "2021-11-28T01:37:17.982000Z",
"spacegroup": 5
},
{
"id": "mp-756859",
"created_at": "2022-09-04T14:41:53.412061Z",
"structure_string": "Li3 V2 Co1 O6\n1.0\n1.502013 6.416486 0.000000\n-1.502013 6.416486 0.000000\n0.000000 1.516854 5.796527\nLi V Co O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.663803 0.663803 0.665132 Li\n0.336197 0.336197 0.334868 Li\n0.663041 0.663041 0.174001 V\n0.336959 0.336959 0.825999 V\n0.000000 0.000000 0.500000 Co\n0.168486 0.168486 0.398823 O\n0.826840 0.826840 0.066149 O\n0.831514 0.831514 0.601177 O\n0.490905 0.490905 0.754317 O\n0.509095 0.509095 0.245683 O\n0.173160 0.173160 0.933851 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.126249087858764,
"density_atomic": 0.1074020187929908,
"volume": 111.72974339643545,
"volume_molar": 5.607102015100122,
"formula_full": "Li3 V2 Co1 O6",
"formula_reduced": "Li3V2CoO6",
"formula_anonymous": "AB2C3D6",
"energy": -84.02667242999999,
"energy_per_atom": -7.002222702499999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -74.86667243,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.2803326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.315000Z",
"spacegroup": 12
}
]
}