mp-13596-2/K2ZrF6/harm

Equation of state

../../_images/fig_bm7467.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14906.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19268.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14906.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214523.png

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

Summary

../../_images/fig_times24717.png

(a) Computation time