For the purpose of comparison, bulk liquid water was simulated with the same water forcefield parameters as for Ho-(DBM) 3 • H 2 O. A total of 1728 water molecules (5184 atoms) were randomly positioned in a cell to correspond to a density of 1.0 g/cm 3 . The initial structure was equilibrated for 1 ns with an N P T ensemble at 300 K and with an N V E ensemble for 20 ps. The atomic positions and velocity data were likewise collected with an N V E ensemble for 200 ps.