mp-697121-2/MgZn2H12Br6O6/harm

Harmonic properties

../../_images/fig_bandos_pr4958.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6917.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4958.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24765.png

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

Summary

../../_images/fig_times8791.png

(a) Computation time