mp-697960/Ba2Na2B10H2O19/harm

Equation of state

../../_images/fig_bm2343.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4700.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6533.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4700.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24511.png

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

Summary

../../_images/fig_times8339.png

(a) Computation time