Fe12N2 - relaxed - 2x2x2 supercell
Supercell 2x2x2 of Fe6N (Space group: Cm, 32 symmetry operations)
Fe12N2 - relaxed
.cif fileRelaxed with Orb v3; 0.03 eV/Å threshold; final energy = -111.5653 eV
4mo
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