mp-27281-2/LiH3O2/harm

Equation of state

../../_images/fig_bm6080.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12320.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16528.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12320.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212019.png

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

Summary

../../_images/fig_times20905.png

(a) Computation time