mp-554885/Ba3Si6N4O9/harm

Equation of state

../../_images/fig_bm4437.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8788.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12379.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8788.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28549.png

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

Summary

../../_images/fig_times15412.png

(a) Computation time