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{
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{
"id": "mp-1209211",
"created_at": "2022-09-04T14:45:40.987147Z",
"structure_string": "Rb2 Dy2 Be2 F12\n1.0\n5.909531 0.000000 0.000000\n0.000000 6.548803 0.000000\n0.000000 2.864201 6.573354\nRb Dy Be F\n2 2 2 12\ndirect\n0.250000 0.077144 0.789021 Rb\n0.750000 0.922856 0.210979 Rb\n0.250000 0.390155 0.180023 Dy\n0.750000 0.609845 0.819977 Dy\n0.250000 0.765631 0.465411 Be\n0.750000 0.234369 0.534589 Be\n0.465675 0.761147 0.594643 F\n0.534325 0.238853 0.405357 F\n0.965675 0.238853 0.405357 F\n0.034325 0.761147 0.594643 F\n0.250000 0.566214 0.402118 F\n0.750000 0.433786 0.597882 F\n0.498948 0.674018 0.032441 F\n0.501052 0.325982 0.967559 F\n0.998948 0.325982 0.967559 F\n0.001052 0.674018 0.032441 F\n0.250000 0.992457 0.271149 F\n0.750000 0.007543 0.728851 F\n",
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"spacegroup": 11
},
{
"id": "mp-1275606",
"created_at": "2022-09-04T14:45:38.356210Z",
"structure_string": "Li6 Mn4 Co2 O12\n1.0\n-1.490798 4.346703 2.651738\n-3.854561 -4.076222 3.415112\n5.099757 -0.095026 4.126683\nLi Mn Co O\n6 4 2 12\ndirect\n0.248363 0.748951 0.250725 Li\n0.751609 0.251075 0.749293 Li\n0.777747 0.924297 0.407672 Li\n0.221941 0.407354 0.924253 Li\n0.222218 0.075726 0.592370 Li\n0.778038 0.592663 0.075761 Li\n0.999830 0.667778 0.668146 Mn\n0.500061 0.165719 0.165491 Mn\n0.000208 0.332218 0.331845 Mn\n0.499923 0.834259 0.834514 Mn\n0.500020 0.499994 0.500004 Co\n0.999981 0.999987 0.999999 Co\n0.608368 0.882639 0.117438 O\n0.108916 0.385857 0.614170 O\n0.391605 0.117352 0.882576 O\n0.891120 0.614133 0.385805 O\n0.116796 0.060144 0.295738 O\n0.659629 0.567854 0.777853 O\n0.659618 0.222370 0.432254 O\n0.116935 0.703938 0.940195 O\n0.340408 0.777636 0.567721 O\n0.883066 0.296056 0.059781 O\n0.883206 0.939842 0.704259 O\n0.340393 0.432156 0.222135 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.20602358064433,
"density_atomic": 0.10641479955532877,
"volume": 225.53253964944568,
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"formula_full": "Li6 Mn4 Co2 O12",
"formula_reduced": "Li3Mn2CoO6",
"formula_anonymous": "AB2C3D6",
"energy": -169.73474525,
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"updated_at": "2021-11-28T01:37:02.943000Z",
"spacegroup": 12
},
{
"id": "mp-772186",
"created_at": "2022-09-04T14:45:41.343751Z",
"structure_string": "Tm2 Cl6 O24\n1.0\n8.449272 -4.101679 0.000000\n8.449272 4.101679 0.000000\n6.458122 0.000000 6.819578\nTm Cl O\n2 6 24\ndirect\n0.941205 0.941205 0.941205 Tm\n0.441205 0.441205 0.441205 Tm\n0.534355 0.154886 0.810031 Cl\n0.810031 0.534355 0.154886 Cl\n0.654886 0.034355 0.310031 Cl\n0.154886 0.810031 0.534355 Cl\n0.034355 0.310031 0.654886 Cl\n0.310031 0.654886 0.034355 Cl\n0.924480 0.245262 0.870170 O\n0.870170 0.924480 0.245262 O\n0.719761 0.113306 0.798517 O\n0.001639 0.425027 0.051244 O\n0.582602 0.106635 0.658367 O\n0.925027 0.501639 0.551244 O\n0.613306 0.219761 0.298517 O\n0.245262 0.870170 0.924480 O\n0.425027 0.051244 0.001639 O\n0.745262 0.424480 0.370170 O\n0.798517 0.719761 0.113306 O\n0.658367 0.582602 0.106635 O\n0.424480 0.370170 0.745262 O\n0.501639 0.551244 0.925027 O\n0.219761 0.298517 0.613306 O\n0.298517 0.613306 0.219761 O\n0.551244 0.925027 0.501639 O\n0.370170 0.745262 0.424480 O\n0.606635 0.082602 0.158367 O\n0.106635 0.658367 0.582602 O\n0.113306 0.798517 0.719761 O\n0.051244 0.001639 0.425027 O\n0.082602 0.158367 0.606635 O\n0.158367 0.606635 0.082602 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.283170334231323,
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"volume": 472.6813390035749,
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"formula_full": "Tm2 Cl6 O24",
"formula_reduced": "Tm(ClO4)3",
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"energy": -170.19079933,
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"band_gap": 5.7725,
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"updated_at": "2021-11-28T01:37:13.083000Z",
"spacegroup": 161
},
{
"id": "mp-753699",
"created_at": "2022-09-04T14:45:41.508801Z",
"structure_string": "Bi8 O10 F4\n1.0\n5.421179 0.000000 0.000000\n0.000000 5.825913 0.000000\n0.000000 0.468180 14.082603\nBi O F\n8 10 4\ndirect\n0.113622 0.766691 0.786368 Bi\n0.714546 0.790507 0.546406 Bi\n0.386378 0.766691 0.286368 Bi\n0.785454 0.790507 0.046406 Bi\n0.214546 0.209493 0.953594 Bi\n0.613622 0.233309 0.713632 Bi\n0.285454 0.209493 0.453594 Bi\n0.886378 0.233309 0.213632 Bi\n0.990388 0.921330 0.914674 O\n0.000000 0.000000 0.500000 O\n0.803917 0.881053 0.707568 O\n0.509612 0.921330 0.414674 O\n0.500000 0.000000 0.000000 O\n0.696083 0.881053 0.207568 O\n0.303917 0.118947 0.792432 O\n0.490388 0.078670 0.585326 O\n0.196083 0.118947 0.292432 O\n0.009612 0.078670 0.085326 O\n0.855302 0.480818 0.858706 F\n0.355302 0.519182 0.641294 F\n0.644698 0.480818 0.358706 F\n0.144698 0.519182 0.141294 F\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Bi-F-O",
"density": 7.1227594494618085,
"density_atomic": 0.049463176403744376,
"volume": 444.7753177115935,
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"formula_full": "Bi8 O10 F4",
"formula_reduced": "Bi4O5F2",
"formula_anonymous": "A2B4C5",
"energy": -129.45098536,
"energy_per_atom": -5.884135698181819,
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"updated_at": "2021-11-28T01:37:14.617000Z",
"spacegroup": 14
},
{
"id": "mp-1247210",
"created_at": "2022-09-04T14:45:41.572341Z",
"structure_string": "Cs4 Zn4 N4\n1.0\n12.066438 0.000000 0.000000\n0.000000 3.613402 0.000000\n0.000000 0.000000 6.767217\nCs Zn N\n4 4 4\ndirect\n0.656367 0.250000 0.055261 Cs\n0.156367 0.250000 0.444739 Cs\n0.343633 0.750000 0.944739 Cs\n0.843633 0.750000 0.555261 Cs\n0.556451 0.250000 0.595708 Zn\n0.056451 0.250000 0.904292 Zn\n0.443549 0.750000 0.404292 Zn\n0.943549 0.750000 0.095708 Zn\n0.919441 0.250000 0.179152 N\n0.419441 0.250000 0.320848 N\n0.080559 0.750000 0.820848 N\n0.580559 0.750000 0.679152 N\n",
"nsites": 12,
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"elements": [
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"Zn",
"N"
],
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"density": 4.779658645489843,
"density_atomic": 0.04067015024211232,
"volume": 295.0566921578391,
"volume_molar": 14.80727443628746,
"formula_full": "Cs4 Zn4 N4",
"formula_reduced": "CsZnN",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:12.620000Z",
"spacegroup": 62
},
{
"id": "mp-760034",
"created_at": "2022-09-04T14:45:40.863253Z",
"structure_string": "Li6 V3 Fe3 P6 H6 O30\n1.0\n5.436108 0.000000 0.000000\n-2.074880 7.108811 0.000000\n-1.226806 -1.306806 14.225982\nLi V Fe P H O\n6 3 3 6 6 30\ndirect\n0.684467 0.258904 0.082066 Li\n0.648942 0.074043 0.251273 Li\n0.351058 0.925957 0.748727 Li\n0.315533 0.741096 0.917934 Li\n0.018266 0.591545 0.416236 Li\n0.981734 0.408455 0.583764 Li\n0.833830 0.833523 0.833011 V\n0.500000 0.000000 0.500000 V\n0.166170 0.166477 0.166989 V\n0.833138 0.333377 0.833359 Fe\n0.500000 0.500000 0.500000 Fe\n0.166862 0.666623 0.166641 Fe\n0.635068 0.507105 0.275037 P\n0.697974 0.826025 0.058804 P\n0.302026 0.173975 0.941196 P\n0.364932 0.492895 0.724963 P\n0.969775 0.839801 0.607283 P\n0.030225 0.160199 0.392717 P\n0.772023 0.051292 0.713011 H\n0.562074 0.279947 0.619910 H\n0.227977 0.948708 0.286989 H\n0.437926 0.720053 0.380090 H\n0.104900 0.384333 0.046345 H\n0.895100 0.615667 0.953655 H\n0.703738 0.884857 0.956961 O\n0.790207 0.008368 0.128972 O\n0.796483 0.969801 0.590900 O\n0.742272 0.055711 0.398416 O\n0.731580 0.055489 0.779366 O\n0.590675 0.275167 0.934810 O\n0.543020 0.325015 0.204426 O\n0.626133 0.448039 0.377046 O\n0.601810 0.277850 0.553531 O\n0.209793 0.991632 0.871028 O\n0.296262 0.115143 0.043039 O\n0.268420 0.944511 0.220634 O\n0.538084 0.361583 0.741692 O\n0.461916 0.638417 0.258308 O\n0.257728 0.944289 0.601584 O\n0.409325 0.724833 0.065190 O\n0.203517 0.030199 0.409100 O\n0.128906 0.305384 0.924682 O\n0.398190 0.722150 0.446469 O\n0.373867 0.551961 0.622954 O\n0.456980 0.674985 0.795574 O\n0.065037 0.388554 0.112827 O\n0.034440 0.216564 0.290267 O\n0.120170 0.343192 0.462231 O\n0.076410 0.391872 0.731357 O\n0.934963 0.611446 0.887173 O\n0.923590 0.608128 0.268643 O\n0.871094 0.694616 0.075318 O\n0.879830 0.656808 0.537769 O\n0.965560 0.783436 0.709733 O\n",
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"P",
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"density": 3.122848900978039,
"density_atomic": 0.09822600041324855,
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"formula_full": "Li6 V3 Fe3 P6 H6 O30",
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"spacegroup": 2
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{
"id": "mp-780146",
"created_at": "2022-09-04T14:45:38.735621Z",
"structure_string": "Fe6 O4 F8\n1.0\n4.799558 0.000000 0.000000\n0.000000 4.784728 0.000000\n0.000000 4.601327 9.427740\nFe O F\n6 4 8\ndirect\n0.985553 0.215199 0.823294 Fe\n0.000000 0.500000 0.500000 Fe\n0.014447 0.784801 0.176706 Fe\n0.485553 0.784801 0.676706 Fe\n0.500000 0.500000 0.000000 Fe\n0.514447 0.215199 0.323294 Fe\n0.810355 0.473977 0.331436 O\n0.310355 0.526023 0.168564 O\n0.689645 0.473977 0.831436 O\n0.189645 0.526023 0.668564 O\n0.784751 0.114465 0.674933 F\n0.817889 0.818293 0.997985 F\n0.284751 0.885535 0.825067 F\n0.317889 0.181707 0.502015 F\n0.682111 0.818293 0.497985 F\n0.715249 0.114465 0.174933 F\n0.182111 0.181707 0.002015 F\n0.215249 0.885535 0.325067 F\n",
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"formula_full": "Fe6 O4 F8",
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{
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"created_at": "2022-09-04T14:45:41.298908Z",
"structure_string": "Rb8 Ti2 O8\n1.0\n6.758320 0.000000 0.000000\n2.705029 6.201348 0.000000\n1.840457 2.633356 9.587413\nRb Ti O\n8 2 8\ndirect\n0.239808 0.763207 0.030332 Rb\n0.275185 0.510056 0.438954 Rb\n0.256516 0.404405 0.839320 Rb\n0.217486 0.966358 0.619768 Rb\n0.782514 0.033642 0.380232 Rb\n0.743484 0.595595 0.160680 Rb\n0.724815 0.489944 0.561046 Rb\n0.760192 0.236793 0.969668 Rb\n0.272050 0.157959 0.247773 Ti\n0.727950 0.842041 0.752227 Ti\n0.138400 0.160451 0.102916 O\n0.052964 0.293898 0.367233 O\n0.448134 0.325328 0.190697 O\n0.564934 0.128935 0.654687 O\n0.435066 0.871065 0.345313 O\n0.551866 0.674672 0.809303 O\n0.947036 0.706102 0.632767 O\n0.861600 0.839549 0.897084 O\n",
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{
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"structure_string": "Mg14 V1 B1\n1.0\n6.217281 0.031302 0.000000\n-3.081532 5.337370 0.000000\n0.000000 0.000000 10.040021\nMg V B\n14 1 1\ndirect\n0.169698 0.334849 0.625000 Mg\n0.167799 0.833899 0.625000 Mg\n0.670381 0.331000 0.125000 Mg\n0.664208 0.333773 0.625000 Mg\n0.670381 0.839381 0.125000 Mg\n0.664208 0.830434 0.625000 Mg\n0.324108 0.157092 0.356121 Mg\n0.324108 0.157092 0.893879 Mg\n0.324108 0.667017 0.356121 Mg\n0.324108 0.667017 0.893879 Mg\n0.838588 0.169294 0.374126 Mg\n0.838588 0.169294 0.875874 Mg\n0.844132 0.672066 0.363321 Mg\n0.844132 0.672066 0.886679 Mg\n0.160650 0.330325 0.125000 V\n0.170804 0.835402 0.125000 B\n",
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{
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"structure_string": "Mn8 O8 F8\n1.0\n4.597244 0.000000 0.000000\n0.173235 5.720396 0.000000\n0.175734 0.114482 10.333462\nMn O F\n8 8 8\ndirect\n0.997478 0.845695 0.387808 Mn\n0.001921 0.145136 0.630906 Mn\n0.030653 0.823927 0.889867 Mn\n0.010903 0.153864 0.134692 Mn\n0.510284 0.654705 0.117560 Mn\n0.504730 0.647476 0.617261 Mn\n0.532299 0.377042 0.862034 Mn\n0.500176 0.345625 0.362524 Mn\n0.210280 0.882352 0.547925 O\n0.228196 0.889033 0.048598 O\n0.211466 0.114892 0.298811 O\n0.295941 0.607706 0.781175 O\n0.736781 0.626841 0.961401 O\n0.745102 0.386528 0.701515 O\n0.710554 0.613165 0.451708 O\n0.715511 0.380676 0.201067 O\n0.245804 0.108860 0.794923 F\n0.251314 0.375618 0.524936 F\n0.247201 0.615884 0.270288 F\n0.266093 0.383613 0.019158 F\n0.780263 0.886585 0.728438 F\n0.773792 0.137221 0.961088 F\n0.756385 0.885598 0.227969 F\n0.736876 0.111956 0.478349 F\n",
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"elements": [
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],
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"density": 4.396452888128701,
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},
{
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"created_at": "2022-09-04T14:45:41.513770Z",
"structure_string": "Li3 Cr1 P8 O24\n1.0\n4.185890 5.964409 0.000000\n-4.185890 5.964409 0.000000\n0.000000 4.832243 8.783189\nLi Cr P O\n3 1 8 24\ndirect\n0.052184 0.947816 0.500000 Li\n0.486335 0.995834 0.257167 Li\n0.004166 0.513665 0.742833 Li\n0.947980 0.052020 0.000000 Cr\n0.263604 0.741521 0.778523 P\n0.686466 0.699547 0.559578 P\n0.258479 0.736396 0.221477 P\n0.303759 0.292282 0.953860 P\n0.300453 0.313534 0.440422 P\n0.752754 0.274889 0.268944 P\n0.725111 0.247246 0.731056 P\n0.707718 0.696241 0.046140 P\n0.116568 0.263275 0.937929 O\n0.919803 0.164844 0.340244 O\n0.540053 0.301917 0.400736 O\n0.156643 0.914644 0.847182 O\n0.085356 0.843357 0.152818 O\n0.733241 0.186777 0.160570 O\n0.233071 0.501862 0.303476 O\n0.466863 0.715113 0.081818 O\n0.813223 0.266759 0.839430 O\n0.814535 0.646651 0.900903 O\n0.489714 0.230959 0.813605 O\n0.287363 0.812116 0.328494 O\n0.187884 0.712637 0.671506 O\n0.353349 0.185465 0.099097 O\n0.835156 0.080197 0.659756 O\n0.276077 0.123164 0.430695 O\n0.876836 0.723923 0.569305 O\n0.645350 0.806971 0.409255 O\n0.736725 0.883432 0.062071 O\n0.193029 0.354650 0.590745 O\n0.769041 0.510286 0.186395 O\n0.698083 0.459947 0.599264 O\n0.498138 0.766929 0.696524 O\n0.284887 0.533137 0.918182 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.667786537168352,
"density_atomic": 0.08208523552598876,
"volume": 438.5685168510255,
"volume_molar": 7.336448170503632,
"formula_full": "Li3 Cr1 P8 O24",
"formula_reduced": "Li3Cr(PO3)8",
"formula_anonymous": "AB3C8D24",
"energy": -267.28227659,
"energy_per_atom": -7.424507683055555,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -248.79527659,
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"updated_at": "2021-11-28T01:37:12.272000Z",
"spacegroup": 5
},
{
"id": "mp-1223168",
"created_at": "2022-09-04T14:45:52.699126Z",
"structure_string": "La3 Nd1 Cu2 O8\n1.0\n-5.346112 0.000000 0.000000\n0.000000 -5.510831 0.008132\n-2.673056 -0.009885 6.544721\nLa Nd Cu O\n3 1 2 8\ndirect\n0.140591 0.512191 0.718818 La\n0.640352 0.986761 0.719296 La\n0.360945 0.012557 0.278109 La\n0.863018 0.482896 0.273964 Nd\n0.498780 0.499566 0.002440 Cu\n0.999727 0.998178 0.000547 Cu\n0.761185 0.250036 0.979041 O\n0.738253 0.747046 0.026938 O\n0.234808 0.747046 0.026938 O\n0.259774 0.250036 0.979041 O\n0.688369 0.557990 0.623262 O\n0.314644 0.446788 0.370712 O\n0.813742 0.061790 0.372516 O\n0.185811 0.947117 0.628377 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Nd",
"Cu",
"O"
],
"chemical_system": "Cu-La-Nd-O",
"density": 7.027780928740399,
"density_atomic": 0.07260770681325208,
"volume": 192.8169971819682,
"volume_molar": 8.294079271073826,
"formula_full": "La3 Nd1 Cu2 O8",
"formula_reduced": "La3Nd(CuO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -108.83193218,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -103.33593218,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.851000Z",
"spacegroup": 8
}
]
}