mp-28719-2/BaAu2F8/harm

Equation of state

../../_images/fig_bm5666.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11606.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15610.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11606.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211318.png

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

Summary

../../_images/fig_times19752.png

(a) Computation time