mp-561110-2/SiPb4Cl4O4/harm

Equation of state

../../_images/fig_bm3869.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7315.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10296.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7315.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27079.png

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

Summary

../../_images/fig_times12979.png

(a) Computation time