mp-6785/K3UO2F5/harm

Equation of state

../../_images/fig_bm3253.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6162.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9035.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6162.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25953.png

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

Summary

../../_images/fig_times11236.png

(a) Computation time