mp-24436/Ca5As4H10O20/harm

Harmonic properties

../../_images/fig_bandos_pr12416.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16689.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12416.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212115.png

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

Summary

../../_images/fig_times21095.png

(a) Computation time