mp-10070-2/BaAgP3O9/harm

Equation of state

../../_images/fig_bm156.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr493.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos441.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo493.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2418.png

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

Summary

../../_images/fig_times748.png

(a) Computation time