mp-14722-2/NaSrAlF6/harm

Equation of state

../../_images/fig_bm7263.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14521.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18877.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14521.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214140.png

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

Summary

../../_images/fig_times24174.png

(a) Computation time