mp-559224-2/Sr3Al2Cl2O5/harm

Equation of state

../../_images/fig_bm4063.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7886.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11068.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7886.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27648.png

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

Summary

../../_images/fig_times13894.png

(a) Computation time