mp-555006/CsGa2P5O16/harm

Equation of state

../../_images/fig_bm4450.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8813.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12421.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8813.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28574.png

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

Summary

../../_images/fig_times15458.png

(a) Computation time