mp-557892-2/BaLiB3S6/harm

Equation of state

../../_images/fig_bm4200.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8213.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11548.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8213.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27975.png

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

Summary

../../_images/fig_times14449.png

(a) Computation time