mp-17694-2/Ca5Al6O14/harm

Equation of state

../../_images/fig_bm6998.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13981.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18361.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13981.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213609.png

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

Summary

../../_images/fig_times23409.png

(a) Computation time