mp-29978-2/Sr5Al2F16/harm

Equation of state

../../_images/fig_bm5442.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11054.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14980.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11054.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210778.png

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

Summary

../../_images/fig_times18878.png

(a) Computation time