mp-17650-2/KGaS2/harm

Equation of state

../../_images/fig_bm6990.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13967.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18351.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13967.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213595.png

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

Summary

../../_images/fig_times23392.png

(a) Computation time