mp-556863-2/Ba3AlF9/harm

Equation of state

../../_images/fig_bm4238.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8314.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11697.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8314.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28076.png

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

Summary

../../_images/fig_times14613.png

(a) Computation time