mp-3281/Al5BO9/harm

Equation of state

../../_images/fig_bm5342.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10874.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14782.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10874.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210600.png

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

Summary

../../_images/fig_times18606.png

(a) Computation time