The structures optimized at DFT-PBE level of theory.
Number of SMP energy evaluations for Nth DFT energy evaluations are plotted at temperatures 87 K and 275 K.
Absolute energy difference (USMP − UDFT) for Nth DFT energy evaluation are plotted at 200 K.
Heat Capacity CV (in eV/K) as a function of temperature T (in K).
The RMS bond length fluctuation or the Lindemann factor (δrms) as the function of temperature T (in K).
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