mp-27579-2/Na4P2O7/harm

Equation of state

../../_images/fig_bm5961.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12151.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16254.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12151.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211852.png

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

Summary

../../_images/fig_times20587.png

(a) Computation time