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"id": "mp-818579",
"created_at": "2022-09-04T14:47:05.308670Z",
"structure_string": "K4 Fe4 Pb4 O4 F24\n1.0\n-6.094905 6.105678 -0.269018\n-0.446918 -0.266615 8.955813\n6.233666 6.245740 0.733677\nK Fe Pb O F\n4 4 4 4 24\ndirect\n0.258114 0.000653 0.492222 K\n0.758298 0.000730 0.992279 K\n0.741891 0.999352 0.507763 K\n0.241697 0.999301 0.007702 K\n0.506531 0.221493 0.240998 Fe\n0.493488 0.778511 0.758996 Fe\n0.006516 0.221247 0.740817 Fe\n0.993357 0.778702 0.259326 Fe\n0.998639 0.723501 0.742209 Pb\n0.498130 0.723976 0.240962 Pb\n0.001617 0.276422 0.258081 Pb\n0.501774 0.275802 0.758744 Pb\n0.571114 0.501583 0.506924 O\n0.071131 0.501657 0.007247 O\n0.428876 0.498464 0.493036 O\n0.928845 0.498342 0.992788 O\n0.971769 0.568401 0.289712 F\n0.472009 0.568456 0.790695 F\n0.028206 0.431582 0.710307 F\n0.528047 0.431582 0.209259 F\n0.989953 0.796470 0.037457 F\n0.490043 0.796845 0.537322 F\n0.010042 0.203540 0.962575 F\n0.509969 0.203195 0.462658 F\n0.017712 0.004535 0.252738 F\n0.517841 0.004659 0.752662 F\n0.982299 0.995483 0.747297 F\n0.482162 0.995374 0.247270 F\n0.767137 0.809855 0.260526 F\n0.267271 0.809817 0.760465 F\n0.232814 0.190150 0.739475 F\n0.732749 0.190215 0.239491 F\n0.000987 0.197189 0.516483 F\n0.500899 0.196492 0.016633 F\n0.999000 0.802804 0.483584 F\n0.499094 0.803553 0.983313 F\n0.221431 0.775841 0.253520 F\n0.721566 0.775980 0.753484 F\n0.778534 0.224184 0.746489 F\n0.278450 0.224061 0.246494 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Fe",
"Pb",
"O",
"F"
],
"chemical_system": "F-Fe-K-O-Pb",
"density": 4.188465635112884,
"density_atomic": 0.05836981363170024,
"volume": 685.2857240968863,
"volume_molar": 10.317217728324932,
"formula_full": "K4 Fe4 Pb4 O4 F24",
"formula_reduced": "KFePbOF6",
"formula_anonymous": "ABCDE6",
"energy": -218.46743893,
"energy_per_atom": -5.46168597325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.71143893,
"band_gap": 1.4272999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0015313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.832000Z",
"spacegroup": 2
}
]
}