mp-28323-2/Pd2Cl2O/harm

Equation of state

../../_images/fig_bm5754.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11802.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15811.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11802.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211513.png

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

Summary

../../_images/fig_times20027.png

(a) Computation time