mp-556020-2/Li3AlF6/harm

Equation of state

../../_images/fig_bm4407.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8742.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12289.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8742.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28503.png

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

Summary

../../_images/fig_times15314.png

(a) Computation time