mp-557352/CaP2Xe5F22/harm

Harmonic properties

../../_images/fig_bandos_pr8416.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11827.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8416.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28178.png

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

Summary

../../_images/fig_times14775.png

(a) Computation time