mp-16137-2/K4CaU3O12/harm

Equation of state

../../_images/fig_bm7197.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14394.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18767.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14394.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214019.png

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

Summary

../../_images/fig_times23993.png

(a) Computation time