mp-28439-2/KSc2F7/harm

Equation of state

../../_images/fig_bm5778.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11847.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15875.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11847.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211558.png

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

Summary

../../_images/fig_times20107.png

(a) Computation time