mp-19422/Na3VS3O/harm

Equation of state

../../_images/fig_bm6861.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13740.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18115.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13740.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213368.png

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

Summary

../../_images/fig_times23045.png

(a) Computation time