Phonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -5.45 THz
Created by route
Calculate phonon dispersion and band structure
2H-MoS2 monolayer control — P-6m2 symmetry style
Known-answer control: 2H-MoS2 monolayer in standard P-6m2 symmetry style (a=3.160 A, Mo-S 2.41 A, c=22 A with 18.5 A vacuum); discriminates CIF construction style from vacuum handling
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