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
2H-MoS2 monolayer control — P-6m2 symmetry style - relaxed
.cifCell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -20.8633 eV; energy change = -0.0216 eV; symmetry: P-3m1 → P-3m1
2H-MoS2 monolayer control — P-6m2 symmetry style - phonon dispersion
ImagePhonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); imaginary modes detected; min freq = -5.45 THz