Fe2CoC (P4/mmm) - relaxed - doped N 5.0%
Interstitially doped with N at ~5.0%; supercell [2, 2, 2]; dopant atoms = 2
Fe2CoC (P4/mmm) - relaxed
.cif fileRelaxed with Orb v3; 0.03 eV/Å threshold; final energy = -29.6094 eV; energy change = 0.0000 eV; symmetry: P4/mmm → P4/mmm
3moRelaxed with Orb v3; 0.03 eV/Å threshold; final energy = -263.1562 eV; energy change = -147.8727 eV; symmetry: P4mm → P1
3mo
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