mp-695800/KScAs2H2O8/harm

Equation of state

../../_images/fig_bm2397.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4847.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6744.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4847.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24656.png

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

Summary

../../_images/fig_times8595.png

(a) Computation time