mp-9349-2/KRb2ScF6/harm

Equation of state

../../_images/fig_bm519.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1449.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1349.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1449.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21301.png

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

Summary

../../_images/fig_times2165.png

(a) Computation time