mp-5468-2/Na3AlF6/harm

Equation of state

../../_images/fig_bm4985.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9980.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13916.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9980.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29733.png

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

Summary

../../_images/fig_times17333.png

(a) Computation time