mp-7123/KSbP2Se6/harm

Equation of state

../../_images/fig_bm2383.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4804.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6674.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4804.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24615.png

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

Summary

../../_images/fig_times8511.png

(a) Computation time