mp-23418/Hg3S2Cl2/harm

Equation of state

../../_images/fig_bm6318.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12670.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17048.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12670.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212367.png

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

Summary

../../_images/fig_times21518.png

(a) Computation time