mp-15254-2/Li3AlF6/harm

Equation of state

../../_images/fig_bm7311.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14616.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18997.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14616.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214235.png

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

Summary

../../_images/fig_times24320.png

(a) Computation time