mp-758337/Ca2P6O17/harm

Equation of state

../../_images/fig_bm1509.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3245.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4297.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3245.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23064.png

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

Summary

../../_images/fig_times5627.png

(a) Computation time