mp-731671/MoH2Cl2O3/harm

Equation of state

../../_images/fig_bm1989.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr4049.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5408.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4049.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23862.png

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

Summary

../../_images/fig_times7020.png

(a) Computation time