mp-5450-2/K2ZrF6/harm

Equation of state

../../_images/fig_bm4983.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9977.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13912.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9977.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29730.png

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

Summary

../../_images/fig_times17328.png

(a) Computation time