mp-556539-2/BaSb2Xe5F22/harm

Equation of state

../../_images/fig_bm4330.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8552.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12020.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8552.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28313.png

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

Summary

../../_images/fig_times15006.png

(a) Computation time