mp-29558-2/Bi3ClO4/harm

Equation of state

../../_images/fig_bm5491.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11251.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15214.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11251.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210967.png

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

Summary

../../_images/fig_times19208.png

(a) Computation time