mp-781880-2/Ba9La5Cl33/harm

Equation of state

../../_images/fig_bm851.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2011.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2068.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2011.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21834.png

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

Summary

../../_images/fig_times3098.png

(a) Computation time