mp-560263-2/Pr4Se3O10F6/harm

Equation of state

../../_images/fig_bm4026.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7790.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10939.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7790.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27553.png

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

Summary

../../_images/fig_times13746.png

(a) Computation time