mp-560326-2/Ba5B3CNO9/harm

Equation of state

../../_images/fig_bm4028.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7799.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10952.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7799.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27562.png

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

Summary

../../_images/fig_times13762.png

(a) Computation time