mp-559000-2/SbSe6IF6/harm

Equation of state

../../_images/fig_bm4045.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7834.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10995.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7834.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27597.png

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

Summary

../../_images/fig_times13814.png

(a) Computation time