Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -18.7473 eV; energy change = -0.0319 eV; symmetry: P3m1 → P3m1
Created by route
Relax a crystal structure
Janus 1T-MoSH monolayer — initial structure (pre-relaxation)
Hand-built Janus 1T-MoSH monolayer initial structure. P3m1 (Janus-broken P-3m1), a=3.18 A, 20 A vacuum; S at (1/3,2/3,+1.561 A), H at (2/3,1/3,-0.70 A) from the 1T-MoS2 prototype. Validated: 3 sites, ordered, Mo-S 2.410 A, Mo-H 1.965 A, frac coords in range.
Phonon band structure — Janus 1T-MoSH monolayer — initial structure (pre-relaxation) - relaxed
Phonon dispersion (supercell [3, 3, 1]); freq range [-0.951, 25.4583] 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