mp-14175-2/K3NbO8/harm

Equation of state

../../_images/fig_bm7355.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14716.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19087.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14716.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214334.png

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

Summary

../../_images/fig_times24456.png

(a) Computation time