mp-686571/Ca10P6ClO24F/harm

Harmonic properties

../../_images/fig_bandos_pr5029.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7072.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5029.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24834.png

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

Summary

../../_images/fig_times8965.png

(a) Computation time