mp-560263/Pr4Se3O10F6/harm

Harmonic properties

../../_images/fig_bandos_pr7789.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10938.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7789.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27552.png

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

Summary

../../_images/fig_times13745.png

(a) Computation time