mp-17944-2/NaCaAlF6/harm

Equation of state

../../_images/fig_bm7050.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14081.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18460.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14081.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213709.png

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

Summary

../../_images/fig_times23549.png

(a) Computation time