mp-24234/MoH8S2N2O2/harm

Equation of state

../../_images/fig_bm6117.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12375.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16606.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12375.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212074.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times20998.png

(a) Computation time