mp-556228-2/Na5Ca4P4O16F/harm

Equation of state

../../_images/fig_bm4297.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8479.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11906.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8479.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28241.png

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

Summary

../../_images/fig_times14874.png

(a) Computation time