mp-23036-2/K2SeBr6/harm

Equation of state

../../_images/fig_bm6407.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12832.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17224.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12832.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212528.png

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

Summary

../../_images/fig_times21746.png

(a) Computation time