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{
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{
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},
{
"id": "mp-1076444",
"created_at": "2022-09-04T14:40:33.952208Z",
"structure_string": "Sr16 Ca16 Mn8 Fe24 O80\n1.0\n0.018247 -0.008336 11.060610\n11.326380 -0.000759 0.018752\n-5.673370 15.511794 -5.551312\nSr Ca Mn Fe O\n16 16 8 24 80\ndirect\n0.307394 0.559993 0.610041 Sr\n0.806418 0.060307 0.608754 Sr\n0.809272 0.559657 0.609963 Sr\n0.193227 0.432766 0.385636 Sr\n0.199618 0.441501 0.893433 Sr\n0.693495 0.433310 0.385558 Sr\n0.695709 0.934419 0.386174 Sr\n0.701331 0.937904 0.894867 Sr\n0.059243 0.297847 0.609291 Sr\n0.058271 0.800554 0.609124 Sr\n0.559024 0.300168 0.610663 Sr\n0.556837 0.796099 0.607874 Sr\n0.442942 0.198805 0.385092 Sr\n0.449067 0.201908 0.890937 Sr\n0.944746 0.201589 0.385939 Sr\n0.948365 0.203131 0.892513 Sr\n0.302713 0.066281 0.107647 Ca\n0.304228 0.060101 0.603534 Ca\n0.300607 0.568646 0.106991 Ca\n0.801867 0.068714 0.106996 Ca\n0.802439 0.567604 0.107713 Ca\n0.197932 0.930981 0.391065 Ca\n0.203191 0.938797 0.898880 Ca\n0.702840 0.439271 0.897472 Ca\n0.053077 0.287858 0.107428 Ca\n0.053826 0.789554 0.107109 Ca\n0.550093 0.288515 0.105585 Ca\n0.552828 0.789596 0.104292 Ca\n0.443030 0.709811 0.392008 Ca\n0.450472 0.708353 0.897182 Ca\n0.944799 0.710056 0.390817 Ca\n0.951872 0.708850 0.898605 Ca\n0.118175 0.094423 0.753443 Mn\n0.114348 0.603878 0.753800 Mn\n0.613054 0.598585 0.755358 Mn\n0.366638 0.405237 0.753510 Mn\n0.352463 0.896660 0.246766 Mn\n0.359851 0.898427 0.752098 Mn\n0.862009 0.410303 0.756002 Mn\n0.865246 0.900911 0.752010 Mn\n0.007961 0.001306 0.004608 Fe\n0.004724 0.998865 0.497892 Fe\n0.006580 0.502646 0.005096 Fe\n0.001352 0.499871 0.496817 Fe\n0.506870 0.001584 0.004125 Fe\n0.502071 0.000510 0.498377 Fe\n0.507060 0.502305 0.004150 Fe\n0.500905 0.498064 0.496229 Fe\n0.256903 0.252758 0.005016 Fe\n0.252744 0.247644 0.498228 Fe\n0.255844 0.753212 0.002801 Fe\n0.251750 0.748619 0.496976 Fe\n0.758541 0.255897 0.007463 Fe\n0.752567 0.249703 0.498334 Fe\n0.757704 0.750647 0.003785 Fe\n0.751147 0.746764 0.495283 Fe\n0.103648 0.080065 0.245811 Fe\n0.102939 0.594108 0.246881 Fe\n0.604428 0.084084 0.243532 Fe\n0.606900 0.091370 0.750123 Fe\n0.601145 0.590022 0.245406 Fe\n0.351725 0.413134 0.245589 Fe\n0.852160 0.412931 0.245921 Fe\n0.856115 0.902310 0.244024 Fe\n0.125209 0.116165 0.487951 O\n0.128703 0.121296 0.994303 O\n0.118087 0.622262 0.484671 O\n0.123321 0.625405 0.991860 O\n0.623105 0.121750 0.489847 O\n0.627537 0.125825 0.994525 O\n0.618760 0.621652 0.486494 O\n0.625599 0.621992 0.990798 O\n0.138904 0.383839 0.020619 O\n0.130362 0.376045 0.504975 O\n0.136597 0.881310 0.013932 O\n0.133017 0.877316 0.502326 O\n0.639247 0.384382 0.018031 O\n0.630013 0.376787 0.503727 O\n0.637012 0.879725 0.016869 O\n0.626929 0.873420 0.501027 O\n0.370303 0.115833 0.490732 O\n0.374511 0.117684 0.992974 O\n0.373118 0.620834 0.486888 O\n0.378959 0.624360 0.994482 O\n0.874802 0.118970 0.491438 O\n0.877691 0.122107 0.995389 O\n0.872610 0.619930 0.487191 O\n0.875191 0.618294 0.990505 O\n0.388399 0.387740 0.019379 O\n0.379481 0.378126 0.504151 O\n0.387654 0.885608 0.016004 O\n0.381199 0.882743 0.508563 O\n0.886777 0.387944 0.018560 O\n0.879783 0.378438 0.503724 O\n0.889630 0.884098 0.017715 O\n0.881711 0.876382 0.502323 O\n0.095439 0.103500 0.142266 O\n0.084625 0.080309 0.634889 O\n0.089158 0.609061 0.140578 O\n0.070969 0.586369 0.634654 O\n0.592467 0.107312 0.139934 O\n0.586311 0.094133 0.638705 O\n0.588281 0.610367 0.140802 O\n0.573614 0.582670 0.636660 O\n0.435625 0.403255 0.355403 O\n0.445912 0.411215 0.869337 O\n0.434449 0.909954 0.362384 O\n0.447525 0.907430 0.867801 O\n0.936097 0.403638 0.355614 O\n0.945321 0.410451 0.869091 O\n0.941702 0.898512 0.355795 O\n0.945458 0.906434 0.867991 O\n0.343588 0.285015 0.142698 O\n0.326517 0.294887 0.635708 O\n0.325836 0.787313 0.135331 O\n0.318449 0.795166 0.634507 O\n0.844033 0.286610 0.142112 O\n0.826098 0.307085 0.637796 O\n0.841315 0.779455 0.138304 O\n0.822268 0.799552 0.633593 O\n0.187563 0.199058 0.356033 O\n0.194000 0.209315 0.869201 O\n0.198403 0.709426 0.356755 O\n0.201662 0.712995 0.868678 O\n0.688319 0.197605 0.355915 O\n0.690383 0.215496 0.860493 O\n0.695361 0.700865 0.356175 O\n0.700750 0.707380 0.868538 O\n0.431308 0.047839 0.239594 O\n0.431666 0.058992 0.743207 O\n0.424597 0.572019 0.247644 O\n0.440597 0.576193 0.759857 O\n0.924792 0.056086 0.238810 O\n0.941741 0.057207 0.751114 O\n0.927095 0.570441 0.248296 O\n0.941311 0.574584 0.761348 O\n0.173555 0.434474 0.239641 O\n0.192422 0.443841 0.751954 O\n0.171221 0.922546 0.247753 O\n0.190633 0.930875 0.760924 O\n0.672529 0.431190 0.238089 O\n0.688541 0.438413 0.760111 O\n0.678571 0.927499 0.238687 O\n0.683361 0.937913 0.752622 O\n",
"nsites": 144,
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"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.361773022270889,
"density_atomic": 0.07412403081331341,
"volume": 1942.6898189424444,
"volume_molar": 8.124410793534942,
"formula_full": "Sr16 Ca16 Mn8 Fe24 O80",
"formula_reduced": "Sr2Ca2MnFe3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1078.94278885,
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"band_gap": 0.0,
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"total_magnetization": 151.7143713,
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"updated_at": "2021-11-28T01:34:56.590000Z",
"spacegroup": 1
},
{
"id": "mp-1194852",
"created_at": "2022-09-04T14:41:32.061862Z",
"structure_string": "Na8 Cd8 P24 H64 O80\n1.0\n-9.492976 0.000000 0.000000\n-0.000000 0.000000 -15.190080\n0.000000 -15.538320 0.000000\nNa Cd P H O\n8 8 24 64 80\ndirect\n0.944085 0.940813 0.348805 Na\n0.444085 0.059187 0.151195 Na\n0.055915 0.559187 0.848805 Na\n0.555915 0.440813 0.651195 Na\n0.055915 0.059187 0.651195 Na\n0.555915 0.940813 0.848805 Na\n0.944085 0.440813 0.151195 Na\n0.444085 0.559187 0.348805 Na\n0.052988 0.045557 0.157397 Cd\n0.552988 0.954443 0.342603 Cd\n0.947012 0.454443 0.657397 Cd\n0.447012 0.545557 0.842603 Cd\n0.947012 0.954443 0.842603 Cd\n0.447012 0.045557 0.657397 Cd\n0.052988 0.545557 0.342603 Cd\n0.552988 0.454443 0.157397 Cd\n0.264684 0.011770 0.466703 P\n0.764684 0.988230 0.033297 P\n0.735316 0.488230 0.966703 P\n0.235316 0.511770 0.533297 P\n0.735316 0.988230 0.533297 P\n0.235316 0.011770 0.966703 P\n0.264684 0.511770 0.033297 P\n0.764684 0.488230 0.466703 P\n0.759335 0.121524 0.273049 P\n0.259335 0.878476 0.226951 P\n0.240665 0.378476 0.773049 P\n0.740665 0.621524 0.726951 P\n0.240665 0.878476 0.726951 P\n0.740665 0.121524 0.773049 P\n0.759335 0.621524 0.226951 P\n0.259335 0.378476 0.273049 P\n0.033490 0.743864 0.466662 P\n0.533490 0.256136 0.033338 P\n0.966510 0.756136 0.966662 P\n0.466510 0.243864 0.533338 P\n0.966510 0.256136 0.533338 P\n0.466510 0.743864 0.966662 P\n0.033490 0.243864 0.033338 P\n0.533490 0.756136 0.466662 P\n0.246883 0.922159 0.446699 H\n0.746883 0.077841 0.053301 H\n0.753117 0.577841 0.946699 H\n0.253117 0.422159 0.553301 H\n0.753117 0.077841 0.553301 H\n0.253117 0.922159 0.946699 H\n0.246883 0.422159 0.053301 H\n0.746883 0.577841 0.446699 H\n0.758759 0.162502 0.354251 H\n0.258759 0.837498 0.145749 H\n0.241241 0.337498 0.854251 H\n0.741241 0.662502 0.645749 H\n0.241241 0.837498 0.645749 H\n0.741241 0.162502 0.854251 H\n0.758759 0.662502 0.145749 H\n0.258759 0.337498 0.354251 H\n0.181610 0.742440 0.459735 H\n0.681610 0.257560 0.040265 H\n0.818390 0.757560 0.959735 H\n0.318390 0.242440 0.540265 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H\n0.765450 0.815272 0.765756 H\n0.734550 0.315272 0.234244 H\n0.234550 0.684728 0.265756 H\n0.736503 0.898513 0.204053 H\n0.236503 0.101487 0.295947 H\n0.263497 0.601487 0.704053 H\n0.763497 0.398513 0.795947 H\n0.263497 0.101487 0.795947 H\n0.763497 0.898513 0.704053 H\n0.736503 0.398513 0.295947 H\n0.236503 0.601487 0.204053 H\n0.126138 0.055280 0.427092 O\n0.626138 0.944720 0.072908 O\n0.873862 0.444720 0.927092 O\n0.373862 0.555280 0.572908 O\n0.873862 0.944720 0.572908 O\n0.373862 0.055280 0.927092 O\n0.126138 0.555280 0.072908 O\n0.626138 0.444720 0.427092 O\n0.394719 0.044586 0.417674 O\n0.894719 0.955414 0.082326 O\n0.605281 0.455414 0.917674 O\n0.105281 0.544586 0.582326 O\n0.605281 0.955414 0.582326 O\n0.105281 0.044586 0.917674 O\n0.394719 0.544586 0.082326 O\n0.894719 0.455414 0.417674 O\n0.266086 0.024592 0.563707 O\n0.766086 0.975408 0.936293 O\n0.733914 0.475408 0.063707 O\n0.233914 0.524592 0.436293 O\n0.733914 0.975408 0.436293 O\n0.233914 0.024592 0.063707 O\n0.266086 0.524592 0.936293 O\n0.766086 0.475408 0.563707 O\n0.766545 0.203088 0.207472 O\n0.266545 0.796912 0.292528 O\n0.233455 0.296912 0.707472 O\n0.733455 0.703088 0.792528 O\n0.233455 0.796912 0.792528 O\n0.733455 0.203088 0.707472 O\n0.766545 0.703088 0.292528 O\n0.266545 0.296912 0.207472 O\n0.892049 0.066217 0.264414 O\n0.392049 0.933783 0.235586 O\n0.107951 0.433783 0.764414 O\n0.607951 0.566217 0.735586 O\n0.107951 0.933783 0.735586 O\n0.607951 0.066217 0.764414 O\n0.892049 0.566217 0.235586 O\n0.392049 0.433783 0.264414 O\n0.619538 0.074320 0.260374 O\n0.119538 0.925680 0.239626 O\n0.380462 0.425680 0.760374 O\n0.880462 0.574320 0.739626 O\n0.380462 0.925680 0.739626 O\n0.880462 0.074320 0.760374 O\n0.619538 0.574320 0.239626 O\n0.119538 0.425680 0.260374 O\n0.000844 0.707118 0.560327 O\n0.500844 0.292882 0.939673 O\n0.999156 0.792882 0.060327 O\n0.499156 0.207118 0.439673 O\n0.999156 0.292882 0.439673 O\n0.499156 0.707118 0.060327 O\n0.000844 0.207118 0.939673 O\n0.500844 0.792882 0.560327 O\n0.980132 0.837772 0.461862 O\n0.480131 0.162228 0.038138 O\n0.019869 0.662228 0.961862 O\n0.519868 0.337772 0.538138 O\n0.019869 0.162228 0.538138 O\n0.519868 0.837772 0.961862 O\n0.980132 0.337772 0.038138 O\n0.480131 0.662228 0.461862 O\n0.976580 0.681982 0.396475 O\n0.476580 0.318018 0.103525 O\n0.023420 0.818018 0.896475 O\n0.523420 0.181982 0.603525 O\n0.023420 0.318018 0.603525 O\n0.523420 0.681982 0.896475 O\n0.976580 0.181982 0.103525 O\n0.476580 0.818018 0.396475 O\n0.738272 0.880482 0.264496 O\n0.238272 0.119518 0.235504 O\n0.261728 0.619518 0.764496 O\n0.761728 0.380482 0.735504 O\n0.261728 0.119518 0.735504 O\n0.761728 0.880482 0.764496 O\n0.738272 0.380482 0.235504 O\n0.238272 0.619518 0.264496 O\n",
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"elements": [
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],
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"density": 2.35008649749782,
"density_atomic": 0.08212044948658581,
"volume": 2240.6112137763685,
"volume_molar": 7.333302237932469,
"formula_full": "Na8 Cd8 P24 H64 O80",
"formula_reduced": "NaCdP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1078.69727945,
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"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:35:19.687000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:46:57.477948Z",
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{
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{
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{
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"id": "mp-704145",
"created_at": "2022-09-04T14:42:19.618457Z",
"structure_string": "Li16 Mn16 S24 O96\n1.0\n8.818816 0.000000 0.000000\n0.000000 8.921616 0.000000\n0.000000 0.000000 24.495273\nLi Mn S O\n16 16 24 96\ndirect\n0.962479 0.377338 0.708907 Li\n0.537521 0.622662 0.208907 Li\n0.462479 0.377338 0.791093 Li\n0.143768 0.568649 0.509345 Li\n0.643768 0.568649 0.990655 Li\n0.856232 0.431351 0.490655 Li\n0.962479 0.122662 0.208907 Li\n0.856232 0.068649 0.990655 Li\n0.462479 0.122662 0.291093 Li\n0.643768 0.931351 0.490655 Li\n0.356232 0.068649 0.509345 Li\n0.037521 0.877338 0.791093 Li\n0.143768 0.931351 0.009345 Li\n0.037521 0.622662 0.291093 Li\n0.356232 0.431351 0.009345 Li\n0.537521 0.877338 0.708907 Li\n0.499166 0.902870 0.065764 Mn\n0.999166 0.597130 0.934236 Mn\n0.501426 0.705299 0.821984 Mn\n0.998574 0.205299 0.821984 Mn\n0.001426 0.705299 0.678016 Mn\n0.500834 0.097130 0.934236 Mn\n0.500834 0.402870 0.434236 Mn\n0.998574 0.294701 0.321984 Mn\n0.498574 0.294701 0.178016 Mn\n0.501426 0.794701 0.321984 Mn\n0.001426 0.794701 0.178016 Mn\n0.000834 0.097130 0.565764 Mn\n0.499166 0.597130 0.565764 Mn\n0.498574 0.205299 0.678016 Mn\n0.000834 0.402870 0.065764 Mn\n0.999166 0.902870 0.434236 Mn\n0.806136 0.907165 0.884061 S\n0.193864 0.092835 0.115939 S\n0.144490 0.552870 0.798799 S\n0.855510 0.052870 0.701201 S\n0.648963 0.246844 0.551801 S\n0.355510 0.052870 0.798799 S\n0.806136 0.592835 0.384061 S\n0.193864 0.407165 0.615939 S\n0.355510 0.447130 0.298799 S\n0.644490 0.552870 0.701201 S\n0.144490 0.947130 0.298799 S\n0.648963 0.253156 0.051801 S\n0.851037 0.753156 0.051801 S\n0.351037 0.746844 0.948199 S\n0.306136 0.592835 0.115939 S\n0.148963 0.253156 0.448199 S\n0.693864 0.407165 0.884061 S\n0.693864 0.092835 0.384061 S\n0.351037 0.753156 0.448199 S\n0.148963 0.246844 0.948199 S\n0.855510 0.447130 0.201201 S\n0.306136 0.907165 0.615939 S\n0.644490 0.947130 0.201201 S\n0.851037 0.746844 0.551801 S\n0.405981 0.810525 0.583114 O\n0.094318 0.678234 0.762246 O\n0.905981 0.810525 0.916886 O\n0.141263 0.231711 0.388691 O\n0.915564 0.886522 0.524491 O\n0.641263 0.231711 0.111309 O\n0.065463 0.111541 0.965463 O\n0.313413 0.543538 0.797616 O\n0.358737 0.768289 0.888691 O\n0.419006 0.591492 0.277994 O\n0.580994 0.408508 0.722006 O\n0.810092 0.263407 0.033144 O\n0.415564 0.613478 0.475509 O\n0.689908 0.736593 0.533144 O\n0.594019 0.310525 0.916886 O\n0.098200 0.011372 0.156925 O\n0.584436 0.386522 0.524491 O\n0.919006 0.908508 0.722006 O\n0.858737 0.768289 0.611309 O\n0.410539 0.415507 0.354249 O\n0.565463 0.388459 0.034537 O\n0.401800 0.511372 0.156925 O\n0.310092 0.236593 0.966856 O\n0.080994 0.408508 0.777994 O\n0.813413 0.956462 0.202384 O\n0.810588 0.178297 0.354682 O\n0.310588 0.321703 0.645318 O\n0.233585 0.482389 0.077772 O\n0.186587 0.043538 0.797616 O\n0.858737 0.731711 0.111309 O\n0.584436 0.113478 0.024491 O\n0.084436 0.386522 0.975509 O\n0.905682 0.178234 0.737754 O\n0.089461 0.584493 0.854249 O\n0.934537 0.611541 0.534537 O\n0.733585 0.482389 0.422228 O\n0.094318 0.821766 0.262246 O\n0.094019 0.189475 0.083114 O\n0.901800 0.988628 0.843075 O\n0.434537 0.888459 0.465463 O\n0.901800 0.511372 0.343075 O\n0.094019 0.310525 0.583114 O\n0.689908 0.763407 0.033144 O\n0.189412 0.678297 0.145318 O\n0.401800 0.988628 0.656925 O\n0.089461 0.915507 0.354249 O\n0.589461 0.915507 0.145751 O\n0.810092 0.236593 0.533144 O\n0.065463 0.388459 0.465463 O\n0.405682 0.321766 0.262246 O\n0.141263 0.268289 0.888691 O\n0.310588 0.178297 0.145318 O\n0.084436 0.113478 0.475509 O\n0.919006 0.591492 0.222006 O\n0.080994 0.091492 0.277994 O\n0.358737 0.731711 0.388691 O\n0.733585 0.017611 0.922228 O\n0.405682 0.178234 0.762246 O\n0.689412 0.678297 0.354682 O\n0.689412 0.821703 0.854682 O\n0.813413 0.543538 0.702384 O\n0.905981 0.689475 0.416886 O\n0.310092 0.263407 0.466856 O\n0.905682 0.321766 0.237754 O\n0.313413 0.956462 0.297616 O\n0.915564 0.613478 0.024491 O\n0.594019 0.189475 0.416886 O\n0.686587 0.456462 0.202384 O\n0.910539 0.084493 0.645751 O\n0.405981 0.689475 0.083114 O\n0.419006 0.908508 0.777994 O\n0.266415 0.517611 0.577772 O\n0.189412 0.821703 0.645318 O\n0.266415 0.982389 0.077772 O\n0.098200 0.488628 0.656925 O\n0.189908 0.763407 0.466856 O\n0.598200 0.488628 0.843075 O\n0.641263 0.268289 0.611309 O\n0.766415 0.982389 0.422228 O\n0.594318 0.678234 0.737754 O\n0.189908 0.736593 0.966856 O\n0.598200 0.011372 0.343075 O\n0.686587 0.043538 0.702384 O\n0.766415 0.517611 0.922228 O\n0.810588 0.321703 0.854682 O\n0.580994 0.091492 0.222006 O\n0.415564 0.886522 0.975509 O\n0.589461 0.584493 0.645751 O\n0.410539 0.084493 0.854249 O\n0.565463 0.111541 0.534537 O\n0.186587 0.456462 0.297616 O\n0.910539 0.415507 0.145751 O\n0.934537 0.888459 0.034537 O\n0.233585 0.017611 0.577772 O\n0.434537 0.611541 0.965463 O\n0.594318 0.821766 0.237754 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.839508458251702,
"density_atomic": 0.07886921094989498,
"volume": 1927.2412918719888,
"volume_molar": 7.63560416982721,
"formula_full": "Li16 Mn16 S24 O96",
"formula_reduced": "Li2Mn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1077.54806718,
"energy_per_atom": -7.0891320209210535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -984.90806718,
"band_gap": 4.4239,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0755328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.334000Z",
"spacegroup": 61
}
]
}