mp-15559-2/KSb5S8/harm

Equation of state

../../_images/fig_bm7161.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14291.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18693.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14291.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213919.png

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

Summary

../../_images/fig_times23868.png

(a) Computation time