mp-722997-2/NaCaAlH2OF6/harm

Harmonic properties

../../_images/fig_bandos_pr4177.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5716.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4177.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23990.png

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

Summary

../../_images/fig_times7339.png

(a) Computation time