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"id": "mp-1226402",
"created_at": "2022-09-04T14:45:24.068452Z",
"structure_string": "Fe46 B3 C9\n1.0\n7.429042 0.000000 0.000000\n3.712031 6.441797 0.000000\n3.681366 2.110009 12.144955\nFe B C\n46 3 9\ndirect\n0.660324 0.339484 0.999849 Fe\n0.158956 0.844152 0.497956 Fe\n0.828497 0.174580 0.829639 Fe\n0.328616 0.675568 0.328283 Fe\n0.655324 0.001793 0.002269 Fe\n0.153876 0.499876 0.499917 Fe\n0.169210 0.169394 0.830739 Fe\n0.669174 0.669237 0.330441 Fe\n0.999861 0.337589 0.000205 Fe\n0.499921 0.838287 0.499467 Fe\n0.337581 0.000362 0.999840 Fe\n0.836227 0.500157 0.499777 Fe\n0.332107 0.324682 0.670924 Fe\n0.830051 0.830357 0.169342 Fe\n0.668615 0.330647 0.669396 Fe\n0.168753 0.831009 0.168433 Fe\n0.333254 0.670815 0.670496 Fe\n0.830741 0.168790 0.168695 Fe\n0.339256 0.660302 0.999722 Fe\n0.837685 0.161675 0.499932 Fe\n0.501323 0.155677 0.501765 Fe\n0.001506 0.655616 0.002353 Fe\n0.174480 0.829165 0.829227 Fe\n0.675098 0.329079 0.329159 Fe\n0.044202 0.570729 0.810313 Fe\n0.543458 0.072479 0.307496 Fe\n0.576060 0.575604 0.808663 Fe\n0.075920 0.076899 0.306934 Fe\n0.805899 0.809069 0.575063 Fe\n0.307427 0.307642 0.076531 Fe\n0.572932 0.042303 0.808787 Fe\n0.072315 0.543181 0.307107 Fe\n0.461628 0.922436 0.692707 Fe\n0.960469 0.423413 0.191664 Fe\n0.925208 0.929695 0.690624 Fe\n0.425919 0.425975 0.189625 Fe\n0.690094 0.690314 0.925870 Fe\n0.190393 0.190889 0.424321 Fe\n0.922496 0.457638 0.692524 Fe\n0.423319 0.960943 0.191573 Fe\n0.997684 0.997547 0.997337 Fe\n0.490078 0.499899 0.500111 Fe\n0.376748 0.374722 0.875541 Fe\n0.876223 0.875663 0.374531 Fe\n0.127030 0.125063 0.625101 Fe\n0.624938 0.625466 0.125804 Fe\n0.863305 0.863083 0.863762 B\n0.364286 0.362996 0.362182 B\n0.089480 0.637390 0.637537 B\n0.582846 0.139833 0.139454 C\n0.861474 0.417598 0.861660 C\n0.362026 0.918635 0.360407 C\n0.640358 0.638866 0.638473 C\n0.138826 0.138652 0.138459 C\n0.417367 0.861431 0.861783 C\n0.918122 0.361243 0.361247 C\n0.641142 0.081374 0.639561 C\n0.139894 0.583039 0.139424 C\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Fe",
"B",
"C"
],
"chemical_system": "B-C-Fe",
"density": 7.740809030182174,
"density_atomic": 0.09979119771472783,
"volume": 581.2135872524956,
"volume_molar": 6.0347414380328805,
"formula_full": "Fe46 B3 C9",
"formula_reduced": "Fe46(BC3)3",
"formula_anonymous": "A3B9C46",
"energy": -492.57972967,
"energy_per_atom": -8.492753959827587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.57972967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.3133928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.580000Z",
"spacegroup": 1
}
]
}