mp-722941/CaZn2H12Br6O6/harm

Harmonic properties

../../_images/fig_bandos_pr4175.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5712.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4175.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23988.png

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

Summary

../../_images/fig_times7335.png

(a) Computation time