mp-554236/Ca5P3ClO12/harm

Harmonic properties

../../_images/fig_bandos_pr8942.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12616.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8942.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28703.png

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

Summary

../../_images/fig_times15678.png

(a) Computation time