mp-556172/SiPb4Br4O4/harm

Equation of state

../../_images/fig_bm4290.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8466.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11889.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8466.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28228.png

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

Summary

../../_images/fig_times14855.png

(a) Computation time