mp-622018-2/BAs5Pb6O20/harm

Equation of state

../../_images/fig_bm3202.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6075.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8940.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6075.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25866.png

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

Summary

../../_images/fig_times11114.png

(a) Computation time