mp-22966-2/CCl2F2/harm

Equation of state

../../_images/fig_bm6576.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13157.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17548.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13157.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212815.png

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

Summary

../../_images/fig_times22224.png

(a) Computation time