mp-560233/Sr5B3BrO9/harm

Equation of state

../../_images/fig_bm4022.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7783.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10928.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7783.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27546.png

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

Summary

../../_images/fig_times13735.png

(a) Computation time