mp-18549-2/Ba6Mg7F26/harm

Equation of state

../../_images/fig_bm6966.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13915.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18310.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13915.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213543.png

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

Summary

../../_images/fig_times23316.png

(a) Computation time