mp-557836-2/Na5B2P3O13/harm

Equation of state

../../_images/fig_bm4196.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8199.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11532.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8199.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27961.png

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

Summary

../../_images/fig_times14429.png

(a) Computation time