mp-7618-2/Cs3YF6/harm

Equation of state

../../_images/fig_bm2300.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4603.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6426.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4603.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24415.png

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

Summary

../../_images/fig_times8188.png

(a) Computation time