mp-733454/PbC2S2Br2N4/harm

Equation of state

../../_images/fig_bm2005.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4061.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5441.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4061.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23874.png

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

Summary

../../_images/fig_times7055.png

(a) Computation time