mp-3379-2/K2SbF5/harm

Equation of state

../../_images/fig_bm5357.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10906.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14813.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10906.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210632.png

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

Summary

../../_images/fig_times18650.png

(a) Computation time