mp-675011/CsPF6/harm

Harmonic properties

../../_images/fig_bandos_pr5201.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5201.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc25006.png

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

Summary

../../_images/fig_times9349.png

(a) Computation time