mp-619928-2/ZrSe4Cl6/harm

Harmonic properties

../../_images/fig_bandos_pr6059.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8921.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6059.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25850.png

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

Summary

../../_images/fig_times11092.png

(a) Computation time