mp-568628/CsHg5Cl11/harm

Equation of state

../../_images/fig_bm3865.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7308.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10282.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7308.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27072.png

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

Summary

../../_images/fig_times12963.png

(a) Computation time