mp-759894-2/Bi7O6F9/harm

Equation of state

../../_images/fig_bm1384.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3103.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4030.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3103.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22923.png

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

Summary

../../_images/fig_times5342.png

(a) Computation time