mp-30051/Si3CCl7/harm

Harmonic properties

../../_images/fig_bandos_pr11069.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14994.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11069.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210792.png

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

Summary

../../_images/fig_times18904.png

(a) Computation time