mp-13755-2/BaNaP3O9/harm

Equation of state

../../_images/fig_bm7493.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14945.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19315.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14945.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214562.png

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

Summary

../../_images/fig_times24774.png

(a) Computation time