mp-555805-2/AlSCl7/harm

Equation of state

../../_images/fig_bm4378.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8675.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12195.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8675.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28436.png

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

Summary

../../_images/fig_times15207.png

(a) Computation time