mp-554288-2/NaPH4O5/harm

Equation of state

../../_images/fig_bm4524.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8966.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12646.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8966.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28727.png

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

Summary

../../_images/fig_times15713.png

(a) Computation time