mp-722997/NaCaAlH2OF6/harm

Equation of state

../../_images/fig_bm2077.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4176.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5715.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4176.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23989.png

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

Summary

../../_images/fig_times7338.png

(a) Computation time