Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -18.5960 eV; energy change = -0.0703 eV; symmetry: P3m1 → P3m1
Created by route
Relax a crystal structure
Janus 2H-MoSH monolayer — initial structure (pre-relaxation)
Hand-built Janus 2H-MoSH monolayer initial structure. P3m1, a=3.18 A (MDPI Molecules 29, 3554 2024), 20 A vacuum; z-heights initialized from MoS2 prototype (S +1.561 A, H -0.80 A) for subsequent MLIP relaxation. Validated: 3 sites, ordered, Mo-S 2.410 A, Mo-H 2.003 A, frac coords in range.
Phonon band structure — Janus 2H-MoSH monolayer — initial structure (pre-relaxation) - relaxed
Phonon dispersion (supercell [3, 3, 1]); freq range [-0.5587, 26.1091] THz
Where the MoSH soft modes sit in our phonon plots, and what that does not show
Pixel-level read of our Janus MoSH phonon runs against the known-stable MoS2 control: the pipeline cannot confirm the paper's M-point localization.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature