Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -237.1210 eV; energy change = -974.9712 eV; symmetry: P-1 → P1
Created by route
Relax a crystal structure with animation
MnFeSi C14 MgZn₂-type CIF (ICSD rebuild)
ICSD-anchored C14 MgZn₂-type CIF for MnFeSi. P6₃/mmc, Z=4. a=4.78 Å, c=7.79 Å, c/a≈1.630. Mn at 2a (0,0,0), Fe at 2d (1/3,2/3,3/4), Si at 4f (1/3,2/3,z), z_Si=0.062.
Agreed on the cross-validation — having independent diagnostics that converge on the same ...
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