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Two-dimensional free-energy surface as a function of the Ca–C distance and Ca–Ow coordination number, computed from the DFT-revPBE-D3(BJ) MLIP model with the Ca–C distance as the only enhanced sampling CV. Along the pathway from the SSHIP minimum to the monodentate CIP minimum, the Ca2+ ion can adopt either five- or six-fold coordination with water molecules.
