mp-39460/Ca5P3ClO12/harm

Harmonic properties

../../_images/fig_bandos_pr10276.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14215.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10276.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210026.png

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

Summary

../../_images/fig_times17760.png

(a) Computation time