mp-13872-2/SiCu8S6/harm

Equation of state

../../_images/fig_bm7519.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14987.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19351.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14986.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214604.png

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

Summary

../../_images/fig_times24826.png

(a) Computation time