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{
"id": "mp-1044397",
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{
"id": "mp-1203980",
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"structure_string": "Lu11 Ni60 C6\n1.0\n-6.169280 6.169280 6.169280\n6.169280 -6.169280 6.169280\n6.169280 6.169280 -6.169280\nLu Ni C\n11 60 6\ndirect\n0.000000 0.000000 0.336862 Lu\n0.000000 0.336862 0.000000 Lu\n0.336862 0.000000 0.000000 Lu\n0.663138 0.663138 0.663138 Lu\n0.000000 0.000000 0.663138 Lu\n0.000000 0.663138 0.000000 Lu\n0.663138 0.000000 0.000000 Lu\n0.336862 0.336862 0.336862 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.000000 0.767408 0.419376 Ni\n0.232592 0.232592 0.651968 Ni\n0.767408 0.000000 0.419376 Ni\n0.000000 0.419376 0.767408 Ni\n0.767408 0.419376 0.000000 Ni\n0.232592 0.651968 0.232592 Ni\n0.651968 0.232592 0.232592 Ni\n0.419376 0.767408 0.000000 Ni\n0.419376 0.000000 0.767408 Ni\n0.348032 0.580623 0.580623 Ni\n0.580623 0.580623 0.348032 Ni\n0.580623 0.348032 0.580623 Ni\n0.000000 0.232592 0.580623 Ni\n0.767408 0.767408 0.348032 Ni\n0.232592 0.000000 0.580623 Ni\n0.000000 0.580623 0.232592 Ni\n0.232592 0.580623 0.000000 Ni\n0.767408 0.348032 0.767408 Ni\n0.348032 0.767408 0.767408 Ni\n0.580623 0.232592 0.000000 Ni\n0.580623 0.000000 0.232592 Ni\n0.651968 0.419376 0.419376 Ni\n0.419376 0.419376 0.651968 Ni\n0.419376 0.651968 0.419376 Ni\n0.148602 0.317236 0.465837 Ni\n0.682764 0.831366 0.148602 Ni\n0.168634 0.851398 0.317236 Ni\n0.851398 0.168634 0.317236 Ni\n0.317236 0.148602 0.465837 Ni\n0.831366 0.682764 0.148602 Ni\n0.851398 0.317236 0.168634 Ni\n0.317236 0.465837 0.148602 Ni\n0.831366 0.148602 0.682764 Ni\n0.148602 0.465837 0.317236 Ni\n0.682764 0.148602 0.831366 Ni\n0.168634 0.317236 0.851398 Ni\n0.148602 0.682764 0.831366 Ni\n0.317236 0.168634 0.851398 Ni\n0.465837 0.148602 0.317236 Ni\n0.148602 0.831366 0.682764 Ni\n0.317236 0.851398 0.168634 Ni\n0.465837 0.317236 0.148602 Ni\n0.851398 0.682764 0.534163 Ni\n0.682764 0.534163 0.851398 Ni\n0.534163 0.851398 0.682764 Ni\n0.851398 0.534163 0.682764 Ni\n0.682764 0.851398 0.534163 Ni\n0.534163 0.682764 0.851398 Ni\n0.855399 0.855399 0.000000 Ni\n0.144601 0.000000 0.144601 Ni\n0.000000 0.144601 0.144601 Ni\n0.144601 0.144601 0.000000 Ni\n0.855399 0.000000 0.855399 Ni\n0.000000 0.855399 0.855399 Ni\n0.750000 0.250000 0.500000 Ni\n0.750000 0.500000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n0.250000 0.500000 0.750000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.750000 0.250000 Ni\n0.706247 0.706247 0.000000 C\n0.293753 0.000000 0.293753 C\n0.000000 0.293753 0.293753 C\n0.293753 0.293753 0.000000 C\n0.706247 0.000000 0.706247 C\n0.000000 0.706247 0.706247 C\n",
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"formula_full": "Lu11 Ni60 C6",
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{
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"created_at": "2022-09-04T14:39:10.052143Z",
"structure_string": "K8 Ca8 S12 O48\n1.0\n10.427200 0.000000 0.000000\n0.000000 10.565217 0.000000\n0.000000 0.000000 10.639885\nK Ca S O\n8 8 12 48\ndirect\n0.309231 0.671399 0.184579 K\n0.190769 0.328601 0.684579 K\n0.440201 0.972287 0.564387 K\n0.690769 0.171399 0.315421 K\n0.059799 0.027713 0.064387 K\n0.559799 0.472287 0.935613 K\n0.940201 0.527713 0.435613 K\n0.809231 0.828601 0.815421 K\n0.331392 0.309146 0.342325 Ca\n0.831392 0.190854 0.657675 Ca\n0.668608 0.809146 0.157675 Ca\n0.168608 0.690854 0.842325 Ca\n0.577058 0.605793 0.592153 Ca\n0.422942 0.105793 0.907847 Ca\n0.922942 0.394207 0.092153 Ca\n0.077058 0.894207 0.407847 Ca\n0.132191 0.001281 0.718124 S\n0.632191 0.498719 0.281876 S\n0.867809 0.501281 0.781876 S\n0.367809 0.998719 0.218124 S\n0.251523 0.610746 0.508019 S\n0.751523 0.889254 0.491981 S\n0.748477 0.110746 0.991981 S\n0.248477 0.389254 0.008019 S\n0.477804 0.787876 0.871936 S\n0.022196 0.212124 0.371936 S\n0.522196 0.287876 0.628064 S\n0.977804 0.712124 0.128064 S\n0.081354 0.899416 0.801939 O\n0.581354 0.600584 0.198061 O\n0.918646 0.399416 0.698061 O\n0.418646 0.100584 0.301939 O\n0.241091 0.067715 0.780586 O\n0.741091 0.432285 0.219414 O\n0.758909 0.567715 0.719414 O\n0.258909 0.932285 0.280586 O\n0.029706 0.094991 0.691757 O\n0.529706 0.405009 0.308243 O\n0.970294 0.594991 0.808243 O\n0.470294 0.905009 0.191757 O\n0.179168 0.943475 0.598639 O\n0.679168 0.556525 0.401361 O\n0.820832 0.443475 0.901361 O\n0.320832 0.056525 0.098639 O\n0.383427 0.661732 0.490972 O\n0.883427 0.838268 0.509028 O\n0.159453 0.690734 0.435708 O\n0.616573 0.161732 0.009028 O\n0.243178 0.479287 0.456851 O\n0.743178 0.020713 0.543149 O\n0.756822 0.979287 0.043149 O\n0.256822 0.520713 0.956851 O\n0.214106 0.607163 0.642758 O\n0.714106 0.892837 0.357242 O\n0.785894 0.107163 0.857242 O\n0.285894 0.392837 0.142758 O\n0.024777 0.303952 0.266121 O\n0.524777 0.196048 0.733879 O\n0.975223 0.803952 0.233879 O\n0.475223 0.696048 0.766121 O\n0.989570 0.083059 0.324503 O\n0.489570 0.416941 0.675497 O\n0.010430 0.583059 0.175497 O\n0.510430 0.916941 0.824503 O\n0.922559 0.254018 0.463468 O\n0.422559 0.245982 0.536532 O\n0.077441 0.754018 0.036532 O\n0.577441 0.745982 0.963468 O\n0.150865 0.209269 0.432708 O\n0.650865 0.290731 0.567292 O\n0.849135 0.709269 0.067292 O\n0.349135 0.790731 0.932708 O\n0.340547 0.309266 0.935708 O\n0.840547 0.190734 0.064292 O\n0.659453 0.809266 0.564292 O\n0.116573 0.338268 0.990972 O\n",
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{
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"structure_string": "Li8 Sm4 N20 O60\n1.0\n9.014428 0.000000 0.000000\n0.000000 10.547857 0.000000\n0.000000 0.000000 11.772911\nLi Sm N O\n8 4 20 60\ndirect\n0.117049 0.228155 0.321000 Li\n0.882951 0.771845 0.679000 Li\n0.882951 0.771845 0.321000 Li\n0.382951 0.728155 0.179000 Li\n0.117049 0.228155 0.679000 Li\n0.617049 0.271845 0.821000 Li\n0.617049 0.271845 0.179000 Li\n0.382951 0.728155 0.821000 Li\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.000000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.258819 N\n0.000000 0.000000 0.741181 N\n0.500000 0.500000 0.241181 N\n0.500000 0.500000 0.758819 N\n0.173287 0.249088 0.000000 N\n0.826713 0.750912 0.000000 N\n0.326713 0.749088 0.500000 N\n0.673287 0.250912 0.500000 N\n0.400540 0.154123 0.292223 N\n0.599460 0.845877 0.707777 N\n0.599460 0.845877 0.292223 N\n0.099460 0.654123 0.207777 N\n0.400540 0.154123 0.707777 N\n0.900540 0.345877 0.792223 N\n0.900540 0.345877 0.207777 N\n0.099460 0.654123 0.792223 N\n0.707491 0.146063 0.000000 N\n0.292509 0.853937 0.000000 N\n0.792509 0.646063 0.500000 N\n0.207491 0.353937 0.500000 N\n0.312758 0.111283 0.369507 O\n0.687242 0.888717 0.630493 O\n0.687242 0.888717 0.369507 O\n0.187242 0.611283 0.130493 O\n0.312758 0.111283 0.630493 O\n0.812758 0.388717 0.869507 O\n0.812758 0.388717 0.130493 O\n0.187242 0.611283 0.869507 O\n0.028781 0.246729 0.000000 O\n0.971219 0.753271 0.000000 O\n0.471219 0.746729 0.500000 O\n0.528781 0.253271 0.500000 O\n0.037525 0.374933 0.200760 O\n0.962475 0.625067 0.799240 O\n0.962475 0.625067 0.200760 O\n0.462475 0.874933 0.299240 O\n0.037525 0.374933 0.799240 O\n0.537525 0.125067 0.700760 O\n0.537525 0.125067 0.299240 O\n0.462475 0.874933 0.700760 O\n0.239689 0.145134 0.000000 O\n0.760311 0.854866 0.000000 O\n0.260311 0.645134 0.500000 O\n0.739689 0.354866 0.500000 O\n0.597229 0.219221 0.000000 O\n0.402771 0.780779 0.000000 O\n0.902771 0.719221 0.500000 O\n0.097229 0.280779 0.500000 O\n0.000000 0.000000 0.363346 O\n0.000000 0.000000 0.636654 O\n0.500000 0.500000 0.136654 O\n0.500000 0.500000 0.863346 O\n0.235893 0.355170 0.000000 O\n0.764107 0.644830 0.000000 O\n0.264107 0.855170 0.500000 O\n0.735893 0.144830 0.500000 O\n0.265908 0.390157 0.407188 O\n0.734092 0.609843 0.592812 O\n0.734092 0.609843 0.407188 O\n0.234092 0.890157 0.092812 O\n0.265908 0.390157 0.592812 O\n0.765908 0.109843 0.907188 O\n0.765908 0.109843 0.092812 O\n0.234092 0.890157 0.907188 O\n0.058120 0.090439 0.200433 O\n0.941880 0.909561 0.799567 O\n0.941880 0.909561 0.200433 O\n0.441880 0.590439 0.299567 O\n0.058120 0.090439 0.799567 O\n0.558120 0.409561 0.700433 O\n0.558120 0.409561 0.299567 O\n0.441880 0.590439 0.700433 O\n0.353397 0.223977 0.215352 O\n0.646603 0.776023 0.784648 O\n0.646603 0.776023 0.215352 O\n0.146603 0.723977 0.284648 O\n0.353397 0.223977 0.784648 O\n0.853397 0.276023 0.715352 O\n0.853397 0.276023 0.284648 O\n0.146603 0.723977 0.715352 O\n",
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{
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{
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{
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{
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"structure_string": "Cd8 Te12 Cl12 O26\n1.0\n-8.015409 0.000000 0.000000\n-0.021022 -10.105825 0.000000\n3.717984 3.442235 13.426163\nCd Te Cl O\n8 12 12 26\ndirect\n0.092010 0.647128 0.465147 Cd\n0.108319 0.155258 0.961862 Cd\n0.907990 0.352872 0.534853 Cd\n0.412017 0.355212 0.540769 Cd\n0.587983 0.644788 0.459231 Cd\n0.394441 0.844422 0.039120 Cd\n0.891681 0.844742 0.038138 Cd\n0.605559 0.155578 0.960880 Cd\n0.299827 0.005212 0.396525 Te\n0.248139 0.560469 0.243403 Te\n0.553624 0.275809 0.318478 Te\n0.983664 0.676012 0.709459 Te\n0.700173 0.994788 0.603475 Te\n0.861495 0.999144 0.393781 Te\n0.016336 0.323988 0.290541 Te\n0.279375 0.437498 0.757118 Te\n0.751861 0.439531 0.756597 Te\n0.446376 0.724191 0.681522 Te\n0.138505 0.000856 0.606219 Te\n0.720625 0.562502 0.242882 Te\n0.321000 0.963343 0.888732 Cl\n0.480964 0.801567 0.215009 Cl\n0.679000 0.036657 0.111268 Cl\n0.969763 0.782562 0.209087 Cl\n0.608563 0.679846 0.966218 Cl\n0.110277 0.683268 0.966932 Cl\n0.519036 0.198433 0.784991 Cl\n0.391437 0.320154 0.033782 Cl\n0.176435 0.036543 0.113625 Cl\n0.889723 0.316732 0.033068 Cl\n0.030237 0.217438 0.790913 Cl\n0.823565 0.963457 0.886375 Cl\n0.062804 0.887790 0.468112 O\n0.238079 0.815228 0.625895 O\n0.398804 0.592588 0.558794 O\n0.706801 0.329046 0.625517 O\n0.601196 0.407412 0.441206 O\n0.598765 0.821356 0.603631 O\n0.798230 0.663968 0.376191 O\n0.926235 0.914792 0.629736 O\n0.201770 0.336032 0.623809 O\n0.073765 0.085208 0.370264 O\n0.251388 0.377444 0.275187 O\n0.500739 0.476010 0.724574 O\n0.078473 0.401950 0.429599 O\n0.354840 0.057105 0.538672 O\n0.645160 0.942895 0.461328 O\n0.010034 0.493146 0.739043 O\n0.499261 0.523990 0.275426 O\n0.293199 0.670954 0.374483 O\n0.937196 0.112210 0.531888 O\n0.921527 0.598050 0.570401 O\n0.254724 0.625859 0.728649 O\n0.748612 0.622556 0.724813 O\n0.761921 0.184772 0.374105 O\n0.401235 0.178644 0.396369 O\n0.745276 0.374141 0.271351 O\n0.989966 0.506854 0.260957 O\n",
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{
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"structure_string": "Al13 Cu3 Se24\n1.0\n3.740625 6.414092 0.000000\n-3.740625 6.414092 0.000000\n0.000000 0.112673 18.317456\nAl Cu Se\n13 3 24\ndirect\n0.667066 0.667066 0.091375 Al\n0.341251 0.341251 0.416477 Al\n0.003179 0.003179 0.747775 Al\n0.164344 0.672106 0.206514 Al\n0.828229 0.343662 0.542505 Al\n0.493558 0.013061 0.878739 Al\n0.997246 0.997246 0.373082 Al\n0.669317 0.669317 0.702231 Al\n0.672106 0.164344 0.206514 Al\n0.343662 0.828229 0.542505 Al\n0.013061 0.493558 0.878739 Al\n0.163635 0.163635 0.206600 Al\n0.493215 0.493215 0.879008 Al\n0.999432 0.999432 0.996756 Cu\n0.666187 0.666187 0.335562 Cu\n0.329090 0.329090 0.665528 Cu\n0.487997 0.487997 0.127003 Se\n0.156639 0.156639 0.461104 Se\n0.822363 0.822363 0.794346 Se\n0.023134 0.488813 0.126827 Se\n0.687905 0.154164 0.461596 Se\n0.358466 0.820303 0.795057 Se\n0.332576 0.332576 0.283201 Se\n0.999106 0.999106 0.617506 Se\n0.666813 0.666813 0.951146 Se\n0.488813 0.023134 0.126827 Se\n0.154164 0.687905 0.461596 Se\n0.820303 0.358466 0.795057 Se\n0.843948 0.313863 0.289561 Se\n0.508937 0.983303 0.621999 Se\n0.175990 0.647436 0.957518 Se\n0.000142 0.000142 0.130265 Se\n0.665561 0.665561 0.463986 Se\n0.333797 0.333797 0.798200 Se\n0.313863 0.843948 0.289561 Se\n0.983303 0.508937 0.621999 Se\n0.647436 0.175990 0.957518 Se\n0.841930 0.841930 0.288626 Se\n0.508330 0.508330 0.623510 Se\n0.176712 0.176712 0.957487 Se\n",
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{
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"structure_string": "Sm2 Mg2 Mo2 S8\n1.0\n6.752586 -0.000051 3.898686\n2.269402 6.266370 3.866479\n0.053399 -0.001679 7.704884\nSm Mg Mo S\n2 2 2 8\ndirect\n0.500002 0.500019 0.499973 Sm\n0.000000 0.499986 0.500016 Sm\n0.873145 0.876856 0.876859 Mg\n0.126854 0.123151 0.123150 Mg\n0.499999 0.499996 0.000001 Mo\n0.499999 0.999998 0.500006 Mo\n0.712835 0.756650 0.756648 S\n0.267194 0.230552 0.735068 S\n0.267192 0.735069 0.230534 S\n0.726136 0.243354 0.243345 S\n0.732789 0.264935 0.769444 S\n0.273867 0.756638 0.756655 S\n0.287165 0.243337 0.243365 S\n0.732827 0.769454 0.264935 S\n",
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{
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"formula_full": "Na17 Al5 O16",
"formula_reduced": "Na17Al5O16",
"formula_anonymous": "A5B16C17",
"energy": -206.81778689,
"energy_per_atom": -5.442573339210527,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -195.82578689,
"band_gap": 3.4127,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002974,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.471000Z",
"spacegroup": 8
},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Sn",
"density": 3.4715947793418565,
"density_atomic": 0.07387903422424277,
"volume": 1028.7086288827156,
"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -552.8248135700001,
"energy_per_atom": -7.274010704868422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.82481357,
"band_gap": 2.6995999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0032907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
}
]
}