mp-16911-2/Rb2S5/harm

Equation of state

../../_images/fig_bm7076.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14123.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18518.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14123.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213751.png

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

Summary

../../_images/fig_times23625.png

(a) Computation time