mp-17905-2/Cs2Hg6S7/harm

Equation of state

../../_images/fig_bm7044.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14064.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18447.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14064.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213692.png

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

Summary

../../_images/fig_times23528.png

(a) Computation time