mp-27794-2/BaB8O13/harm

Equation of state

../../_images/fig_bm5812.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11902.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15947.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11902.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211613.png

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

Summary

../../_images/fig_times20198.png

(a) Computation time