mp-554554/K9BiP4S16/harm

Equation of state

../../_images/fig_bm4555.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9023.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12724.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9023.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28785.png

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

Summary

../../_images/fig_times15803.png

(a) Computation time