mp-17889-2/KNa2P3O9/harm

Equation of state

../../_images/fig_bm7040.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14056.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18439.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14056.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213684.png

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

Summary

../../_images/fig_times23518.png

(a) Computation time