mp-19145/Ca4Al6WO16/harm

Equation of state

../../_images/fig_bm6836.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13694.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18062.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13694.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213322.png

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

Summary

../../_images/fig_times22982.png

(a) Computation time