mp-733844/Na3GaP2H2O9/harm

Harmonic properties

../../_images/fig_bandos_pr4078.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5478.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4078.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23891.png

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

Summary

../../_images/fig_times7092.png

(a) Computation time