mp-15558-2/Li3GaF6/harm

Equation of state

../../_images/fig_bm7160.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14289.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18691.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14289.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213917.png

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

Summary

../../_images/fig_times23866.png

(a) Computation time