mp-672372-2/K2S5/harm

Equation of state

../../_images/fig_bm2631.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5392.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7782.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5392.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25197.png

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

Summary

../../_images/fig_times9773.png

(a) Computation time