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Ca-pair correlation functions g Ca ( r ) extracted from HRMC, RMC and LJG configurations, compared against the normalized Fourier transform of the experimental X-ray total scattering function (which includes contributions from all atom pairs, for example, the Ca–O peak at 2.4 A marked with an asterisk). The two principal peaks common to all functions, indicated by red and blue shading, can be assigned to the two types of Ca 2+ -ion pair illustrated in d .
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