mp-699257/CaAl2Si2H4O10/harm

Harmonic properties

../../_images/fig_bandos_pr4755.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6614.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4755.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24566.png

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

Summary

../../_images/fig_times8430.png

(a) Computation time