mp-697960-2/Ba2Na2B10H2O19/harm

Harmonic properties

../../_images/fig_bandos_pr4701.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6534.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4701.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24512.png

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

Summary

../../_images/fig_times8340.png

(a) Computation time