mp-625104-2/H2CO2/harm

Equation of state

../../_images/fig_bm2989.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5855.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8538.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5855.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25651.png

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

Summary

../../_images/fig_times10670.png

(a) Computation time