Phonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
Created by route
Calculate phonon dispersion and band structure
TCTP-TCSP Mo6B4Mn2Fe2 — Fe substitution at 2.43 Å Mn-Mn pair - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -129.8532 eV; energy change = -0.0164 eV; symmetry: P2/m → P2/m
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