mp-753813/CaCl2O6/harm

Equation of state

../../_images/fig_bm1837.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3752.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4999.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3752.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23567.png

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

Summary

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(a) Computation time