mp-554515/KScH4C4O10/harm

Equation of state

../../_images/fig_bm4549.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9011.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12712.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9011.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28773.png

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

Summary

../../_images/fig_times15787.png

(a) Computation time