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{
"id": "mp-1226382",
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"structure_string": "Cr4 Cd2 Se2 S6\n1.0\n-3.695170 3.705081 5.234858\n3.695170 -3.705081 5.234858\n3.695170 3.705081 -5.234858\nCr Cd Se S\n4 2 2 6\ndirect\n0.620490 0.371078 0.750588 Cr\n0.620490 0.869903 0.249412 Cr\n0.616402 0.374492 0.241911 Cr\n0.132581 0.374492 0.758089 Cr\n0.246612 0.746612 0.500000 Cd\n0.014756 0.014756 0.000000 Cd\n0.861493 0.138354 0.276861 Se\n0.861493 0.584632 0.723139 Se\n0.856758 0.143006 0.713752 S\n0.429253 0.143006 0.286248 S\n0.388751 0.608783 0.220032 S\n0.388751 0.168718 0.779968 S\n0.390792 0.606085 0.784707 S\n0.821378 0.606085 0.215293 S\n",
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},
{
"id": "mp-557230",
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"structure_string": "Na16 Cr8 Co8 F56\n1.0\n3.718301 6.391762 0.000000\n-3.718301 6.391762 0.000000\n0.000000 4.080567 24.484593\nNa Cr Co F\n16 8 8 56\ndirect\n0.791217 0.703809 0.251106 Na\n0.296191 0.208783 0.248894 Na\n0.133106 0.119157 0.122067 Na\n0.500000 0.500000 0.000000 Na\n0.216776 0.783224 0.750000 Na\n0.866894 0.880843 0.877933 Na\n0.880843 0.866894 0.377933 Na\n0.500000 0.000000 0.000000 Na\n0.119157 0.133106 0.622067 Na\n0.783224 0.216776 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.703809 0.791217 0.751106 Na\n0.500000 0.500000 0.500000 Na\n0.208783 0.296191 0.748894 Na\n0.000000 0.500000 0.500000 Na\n0.636400 0.110659 0.125493 Cr\n0.889341 0.363600 0.374507 Cr\n0.249821 0.750179 0.250000 Cr\n0.110659 0.636400 0.625493 Cr\n0.000000 0.500000 0.000000 Cr\n0.363600 0.889341 0.874507 Cr\n0.500000 0.000000 0.500000 Cr\n0.750179 0.249821 0.750000 Cr\n0.613476 0.631572 0.627533 Co\n0.368428 0.386524 0.872467 Co\n0.631572 0.613476 0.127533 Co\n0.387955 0.865357 0.374037 Co\n0.134643 0.612045 0.125963 Co\n0.612045 0.134643 0.625963 Co\n0.865357 0.387955 0.874037 Co\n0.386524 0.368428 0.372467 Co\n0.139730 0.023499 0.209714 F\n0.924063 0.539390 0.609553 F\n0.464366 0.091815 0.346705 F\n0.136793 0.581014 0.045564 F\n0.207897 0.129813 0.531880 F\n0.968982 0.361301 0.295465 F\n0.362914 0.814719 0.953946 F\n0.299695 0.338922 0.640730 F\n0.091815 0.464366 0.846705 F\n0.863207 0.418986 0.954436 F\n0.418986 0.863207 0.454436 F\n0.535634 0.908185 0.653295 F\n0.023499 0.139730 0.709714 F\n0.814719 0.362914 0.453946 F\n0.309002 0.641155 0.400179 F\n0.976501 0.860270 0.290286 F\n0.634596 0.527287 0.709556 F\n0.365404 0.472713 0.290444 F\n0.862755 0.363465 0.793635 F\n0.933964 0.924243 0.109729 F\n0.460610 0.075937 0.890447 F\n0.690998 0.358845 0.599821 F\n0.860270 0.976501 0.790286 F\n0.258630 0.415565 0.953554 F\n0.581014 0.136793 0.545564 F\n0.338922 0.299695 0.140730 F\n0.358845 0.690998 0.099821 F\n0.636535 0.137245 0.706365 F\n0.641155 0.309002 0.900179 F\n0.270930 0.699880 0.857865 F\n0.527287 0.634596 0.209556 F\n0.699880 0.270930 0.357865 F\n0.066036 0.075757 0.890271 F\n0.792103 0.870187 0.468120 F\n0.729070 0.300120 0.142135 F\n0.361301 0.968982 0.795465 F\n0.075757 0.066036 0.390271 F\n0.700305 0.661078 0.359270 F\n0.300120 0.729070 0.642135 F\n0.075937 0.460610 0.390447 F\n0.584435 0.741370 0.546446 F\n0.137245 0.636535 0.206365 F\n0.908185 0.535634 0.153295 F\n0.031018 0.638699 0.704535 F\n0.472713 0.365404 0.790444 F\n0.363465 0.862755 0.293635 F\n0.741370 0.584435 0.046446 F\n0.185281 0.637086 0.546054 F\n0.539390 0.924063 0.109553 F\n0.870187 0.792103 0.968120 F\n0.924243 0.933964 0.609729 F\n0.638699 0.031018 0.204535 F\n0.415565 0.258630 0.453554 F\n0.661078 0.700305 0.859270 F\n0.637086 0.185281 0.046054 F\n0.129813 0.207897 0.031880 F\n",
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"elements": [
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"density_atomic": 0.07561268295362583,
"volume": 1163.8259160036876,
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"formula_full": "Na16 Cr8 Co8 F56",
"formula_reduced": "Na2CrCoF7",
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"energy": -514.98287871,
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"updated_at": "2021-11-28T01:34:52.180000Z",
"spacegroup": 15
},
{
"id": "mp-20135",
"created_at": "2022-09-04T14:40:21.995338Z",
"structure_string": "Na2 Ca2 Ta3 O10\n1.0\n-1.994316 1.994316 14.360204\n1.994316 -1.994316 14.360204\n1.994316 1.994316 -14.360204\nNa Ca Ta O\n2 2 3 10\ndirect\n0.711843 0.711843 0.000000 Na\n0.288157 0.288157 0.000000 Na\n0.575860 0.575860 0.000000 Ca\n0.424140 0.424140 0.000000 Ca\n0.856335 0.856335 0.000000 Ta\n0.143665 0.143665 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.068488 0.068488 0.000000 O\n0.208356 0.208356 0.000000 O\n0.931512 0.931512 0.000000 O\n0.633117 0.133117 0.500000 O\n0.133117 0.633117 0.500000 O\n0.866883 0.366883 0.500000 O\n0.791644 0.791644 0.000000 O\n0.366883 0.866883 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 17,
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"elements": [
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"Ta",
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],
"chemical_system": "Ca-Na-O-Ta",
"density": 6.025332650921829,
"density_atomic": 0.07441155384896475,
"volume": 228.45914539703585,
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"formula_full": "Na2 Ca2 Ta3 O10",
"formula_reduced": "Na2Ca2Ta3O10",
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"energy": -144.98830676,
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"spacegroup": 139
},
{
"id": "mp-554617",
"created_at": "2022-09-04T14:40:16.602642Z",
"structure_string": "Rb24 U20 V8 O92\n1.0\n14.556212 0.000000 0.000000\n0.000000 7.241065 0.000000\n0.000000 0.128304 25.237451\nRb U V O\n24 20 8 92\ndirect\n0.625233 0.498603 0.745450 Rb\n0.403441 0.008812 0.166911 Rb\n0.903441 0.491188 0.333089 Rb\n0.557009 0.015510 0.653820 Rb\n0.531967 0.505476 0.919025 Rb\n0.442991 0.984490 0.346180 Rb\n0.031967 0.994524 0.580975 Rb\n0.596559 0.991188 0.833089 Rb\n0.942991 0.515510 0.153820 Rb\n0.056105 0.996865 0.923603 Rb\n0.443895 0.496865 0.423603 Rb\n0.943895 0.003135 0.076397 Rb\n0.000000 0.500000 0.500000 Rb\n0.057009 0.484490 0.846180 Rb\n0.968033 0.005476 0.419025 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.874767 0.998603 0.245450 Rb\n0.096559 0.508812 0.666911 Rb\n0.374767 0.501397 0.254550 Rb\n0.468033 0.494524 0.080975 Rb\n0.500000 0.000000 0.000000 Rb\n0.556105 0.503135 0.576397 Rb\n0.125233 0.001397 0.754550 Rb\n0.270303 0.674722 0.543349 U\n0.226405 0.166757 0.462970 U\n0.273595 0.666757 0.962970 U\n0.812906 0.323052 0.619340 U\n0.770303 0.825278 0.956651 U\n0.830629 0.815163 0.680052 U\n0.801537 0.318859 0.896134 U\n0.229697 0.174722 0.043349 U\n0.698463 0.818859 0.396134 U\n0.687094 0.823052 0.119340 U\n0.187094 0.676948 0.380660 U\n0.729697 0.325278 0.456651 U\n0.330629 0.684837 0.819948 U\n0.726405 0.333243 0.037030 U\n0.312906 0.176948 0.880660 U\n0.773595 0.833243 0.537030 U\n0.198463 0.681141 0.103866 U\n0.669371 0.315163 0.180052 U\n0.301537 0.181141 0.603866 U\n0.169371 0.184837 0.319948 U\n0.139082 0.175095 0.165163 V\n0.387630 0.186344 0.756456 V\n0.360918 0.675095 0.665163 V\n0.612370 0.813656 0.243544 V\n0.860918 0.824905 0.834837 V\n0.112370 0.686344 0.256456 V\n0.639082 0.324905 0.334837 V\n0.887630 0.313656 0.743544 V\n0.458842 0.686547 0.823768 O\n0.605578 0.329618 0.476925 O\n0.192375 0.362750 0.395540 O\n0.541158 0.313453 0.176232 O\n0.846131 0.495852 0.701985 O\n0.394422 0.670382 0.523075 O\n0.653869 0.995852 0.201985 O\n0.189857 0.181958 0.858329 O\n0.313079 0.694393 0.727490 O\n0.813079 0.805607 0.772510 O\n0.847633 0.129271 0.704628 O\n0.316083 0.494641 0.892957 O\n0.737400 0.640587 0.469712 O\n0.225828 0.686325 0.462684 O\n0.652367 0.629271 0.204628 O\n0.810143 0.818042 0.141671 O\n0.061122 0.667897 0.396114 O\n0.689857 0.318042 0.641671 O\n0.816083 0.005359 0.607043 O\n0.650238 0.843731 0.559073 O\n0.331576 0.864461 0.623943 O\n0.024044 0.150567 0.169788 O\n0.648727 0.823831 0.931564 O\n0.795972 0.309363 0.187075 O\n0.686921 0.305607 0.272510 O\n0.691855 0.500899 0.374590 O\n0.807625 0.637250 0.604460 O\n0.995997 0.684220 0.252633 O\n0.681033 0.328438 0.871292 O\n0.318967 0.671562 0.128708 O\n0.181033 0.171562 0.628708 O\n0.425389 0.197028 0.584980 O\n0.204028 0.690637 0.812925 O\n0.152367 0.870729 0.295372 O\n0.735883 0.007224 0.466199 O\n0.764117 0.507224 0.966199 O\n0.004003 0.315780 0.747367 O\n0.262600 0.359413 0.530288 O\n0.041158 0.186547 0.323768 O\n0.074611 0.697028 0.084980 O\n0.351273 0.176169 0.068436 O\n0.105578 0.170382 0.023075 O\n0.308145 0.499101 0.625410 O\n0.346131 0.004148 0.798015 O\n0.925389 0.302972 0.915020 O\n0.975956 0.849433 0.830212 O\n0.725828 0.813675 0.037316 O\n0.658884 0.820074 0.306757 O\n0.341116 0.179926 0.693243 O\n0.849762 0.343731 0.059073 O\n0.683917 0.505359 0.107043 O\n0.274172 0.186325 0.962684 O\n0.704028 0.809363 0.687075 O\n0.938878 0.332103 0.603886 O\n0.841116 0.320074 0.806757 O\n0.186921 0.194393 0.227490 O\n0.153869 0.504148 0.298015 O\n0.396938 0.668999 0.985501 O\n0.958842 0.813453 0.676232 O\n0.524044 0.349433 0.330212 O\n0.894422 0.829618 0.976925 O\n0.692375 0.137250 0.104460 O\n0.191855 0.999101 0.125410 O\n0.561122 0.832103 0.103886 O\n0.504003 0.184220 0.752633 O\n0.762600 0.140587 0.969712 O\n0.438878 0.167897 0.896114 O\n0.808145 0.000899 0.874590 O\n0.349762 0.156269 0.440927 O\n0.495997 0.815780 0.247367 O\n0.295972 0.190637 0.312925 O\n0.574611 0.802972 0.415020 O\n0.774172 0.313675 0.537316 O\n0.310143 0.681958 0.358329 O\n0.168424 0.364461 0.123943 O\n0.347633 0.370729 0.795372 O\n0.158884 0.679926 0.193243 O\n0.896938 0.831001 0.514499 O\n0.183917 0.994641 0.392957 O\n0.307625 0.862750 0.895540 O\n0.148727 0.676169 0.568436 O\n0.237400 0.859413 0.030288 O\n0.851273 0.323831 0.431564 O\n0.264117 0.992776 0.533801 O\n0.831576 0.635539 0.876057 O\n0.475956 0.650567 0.669788 O\n0.668424 0.135539 0.376057 O\n0.150238 0.656269 0.940927 O\n0.235883 0.492776 0.033801 O\n0.103062 0.168999 0.485501 O\n0.818967 0.828438 0.371292 O\n0.603062 0.331001 0.014499 O\n",
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{
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"structure_string": "K4 As2 H26 O20\n1.0\n-4.673974 -4.764746 0.000000\n-4.673974 4.764746 0.000000\n0.615799 0.000000 -12.851048\nK As H O\n4 2 26 20\ndirect\n0.099868 0.362249 0.403445 K\n0.362249 0.099868 0.903445 K\n0.612929 0.090663 0.618609 K\n0.090663 0.612929 0.118609 K\n0.979215 0.648499 0.658897 As\n0.648499 0.979215 0.158897 As\n0.703306 0.563766 0.550612 H\n0.563766 0.703306 0.050612 H\n0.378031 0.655721 0.570991 H\n0.655721 0.378031 0.070991 H\n0.433483 0.716789 0.458289 H\n0.716789 0.433483 0.958289 H\n0.142917 0.068439 0.670197 H\n0.068439 0.142917 0.170197 H\n0.222847 0.297040 0.680403 H\n0.297040 0.222847 0.180403 H\n0.379151 0.790769 0.302992 H\n0.790769 0.379151 0.802992 H\n0.164820 0.823776 0.353905 H\n0.823776 0.164820 0.853905 H\n0.961211 0.924562 0.486653 H\n0.924562 0.961211 0.986653 H\n0.847903 0.941919 0.374582 H\n0.941919 0.847903 0.874582 H\n0.522251 0.106967 0.368545 H\n0.106967 0.522251 0.868545 H\n0.576728 0.328560 0.395938 H\n0.328560 0.576728 0.895938 H\n0.699586 0.622950 0.290945 H\n0.622950 0.699586 0.790945 H\n0.679924 0.400293 0.243242 H\n0.400293 0.679924 0.743242 H\n0.892703 0.618088 0.782183 O\n0.618088 0.892703 0.282183 O\n0.958842 0.886561 0.617302 O\n0.886561 0.958842 0.117302 O\n0.826695 0.487854 0.572000 O\n0.487854 0.826695 0.072000 O\n0.214453 0.553530 0.648745 O\n0.553530 0.214453 0.148745 O\n0.492147 0.707160 0.529191 O\n0.707160 0.492147 0.029191 O\n0.252356 0.157475 0.699662 O\n0.157475 0.252356 0.199662 O\n0.259812 0.719844 0.329803 O\n0.719844 0.259812 0.829803 O\n0.976410 0.967318 0.413091 O\n0.967318 0.976410 0.913091 O\n0.496585 0.215532 0.420520 O\n0.215532 0.496585 0.920520 O\n0.745261 0.484331 0.300181 O\n0.484331 0.745261 0.800181 O\n",
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{
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{
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{
"id": "mp-1214917",
"created_at": "2022-09-04T14:40:16.561021Z",
"structure_string": "Ca4 Be4 Si12 O48\n1.0\n18.225466 0.000000 0.000000\n0.000000 5.129488 0.000000\n0.000000 3.303658 10.596497\nCa Be Si O\n4 4 12 48\ndirect\n0.975743 0.500000 0.250000 Ca\n0.024257 0.500000 0.750000 Ca\n0.510721 0.500000 0.250000 Ca\n0.489279 0.500000 0.750000 Ca\n0.834694 0.664809 0.047079 Be\n0.165306 0.335191 0.952921 Be\n0.834694 0.335191 0.452921 Be\n0.165306 0.664809 0.547079 Be\n0.921004 0.867573 0.450818 Si\n0.078996 0.132427 0.549182 Si\n0.921004 0.132427 0.049182 Si\n0.078996 0.867573 0.950818 Si\n0.575352 0.857153 0.456950 Si\n0.424648 0.142847 0.543050 Si\n0.575352 0.142847 0.043050 Si\n0.424648 0.857153 0.956950 Si\n0.665849 0.670941 0.030790 Si\n0.334151 0.329059 0.969210 Si\n0.665849 0.329059 0.469210 Si\n0.334151 0.670941 0.530790 Si\n0.609290 0.830917 0.103416 O\n0.390710 0.169083 0.896584 O\n0.609290 0.169083 0.396584 O\n0.390710 0.830917 0.603416 O\n0.889565 0.826797 0.108982 O\n0.110435 0.173203 0.891018 O\n0.889565 0.173203 0.391018 O\n0.110435 0.826797 0.608982 O\n0.501334 0.816421 0.380838 O\n0.498666 0.183579 0.619162 O\n0.501334 0.183579 0.119162 O\n0.498666 0.816421 0.880838 O\n0.995140 0.834872 0.367409 O\n0.004860 0.165128 0.632591 O\n0.995140 0.165128 0.132591 O\n0.004860 0.834872 0.867409 O\n0.327948 0.804936 0.377921 O\n0.672052 0.195064 0.622079 O\n0.327948 0.195064 0.122079 O\n0.672052 0.804936 0.877921 O\n0.838030 0.773929 0.889967 O\n0.161970 0.226071 0.110033 O\n0.838030 0.226071 0.610033 O\n0.161970 0.773929 0.389967 O\n0.942905 0.780622 0.601690 O\n0.057095 0.219378 0.398310 O\n0.942905 0.219378 0.898310 O\n0.057095 0.780622 0.101690 O\n0.437320 0.792698 0.108630 O\n0.562680 0.207302 0.891370 O\n0.437320 0.207302 0.391370 O\n0.562680 0.792698 0.608630 O\n0.749833 0.687081 0.071581 O\n0.250167 0.312919 0.928419 O\n0.749833 0.312919 0.428419 O\n0.250167 0.687081 0.571581 O\n0.754003 0.591039 0.700782 O\n0.245997 0.408961 0.299218 O\n0.754003 0.408961 0.799218 O\n0.245997 0.591039 0.200782 O\n0.865803 0.634106 0.431511 O\n0.134197 0.365894 0.568489 O\n0.865803 0.365894 0.068489 O\n0.134197 0.634106 0.931511 O\n0.632649 0.640560 0.424310 O\n0.367351 0.359440 0.575690 O\n0.632649 0.359440 0.075690 O\n0.367351 0.640560 0.924310 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Ca",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Ca-O-Si",
"density": 2.1813777575888706,
"density_atomic": 0.06864263295748468,
"volume": 990.6379908550025,
"volume_molar": 8.773178563430026,
"formula_full": "Ca4 Be4 Si12 O48",
"formula_reduced": "CaBe(SiO4)3",
"formula_anonymous": "ABC3D12",
"energy": -447.38718593,
"energy_per_atom": -6.5792233225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.65918593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.1018589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.534000Z",
"spacegroup": 13
},
{
"id": "mp-1174453",
"created_at": "2022-09-04T14:40:14.296528Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.424461 2.611681 0.000000\n-1.424461 2.611681 0.000000\n0.000000 2.547159 34.347722\nLi Mn Co O\n8 2 4 14\ndirect\n0.724237 0.724237 0.924660 Li\n0.135984 0.135984 0.787467 Li\n0.570892 0.570892 0.643201 Li\n0.998117 0.998117 0.501748 Li\n0.430261 0.430261 0.355614 Li\n0.857154 0.857154 0.214339 Li\n0.283905 0.283905 0.073138 Li\n0.427680 0.427680 0.857004 Li\n0.002183 0.002183 0.000510 Mn\n0.714264 0.714264 0.428599 Mn\n0.854855 0.854855 0.713724 Co\n0.284871 0.284871 0.571922 Co\n0.143309 0.143309 0.285161 Co\n0.571080 0.571080 0.143454 Co\n0.369898 0.369898 0.969609 O\n0.787198 0.787198 0.819760 O\n0.227308 0.227308 0.682534 O\n0.642784 0.642784 0.538135 O\n0.093317 0.093317 0.395711 O\n0.499568 0.499568 0.252086 O\n0.928082 0.928082 0.109592 O\n0.069565 0.069565 0.893526 O\n0.489903 0.489903 0.743104 O\n0.930047 0.930047 0.605277 O\n0.335636 0.335636 0.461400 O\n0.785775 0.785775 0.318969 O\n0.215170 0.215170 0.176556 O\n0.626955 0.626955 0.033198 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.061811342529191,
"density_atomic": 0.10956186178888921,
"volume": 255.56338257515364,
"volume_molar": 5.496566653461809,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -179.47392666,
"energy_per_atom": -6.409783095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.96792666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.4550213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.555000Z",
"spacegroup": 8
}
]
}