Extended Data Table 8 Force-field parameters for Ca3Al2Si3O12

From: Optimality guarantees for crystal structure prediction

  1. This parameter set uses partial charge states on the ions. The repulsive part is a combination of Morse and Lennard-Jones potentials49 defined as follows: \({D}_{ij}\left({\left(1-\exp \left(-{a}_{ij}\left(r-{r}_{0}\right)\right)\right)}^{2}-1\right)+({C}_{ij}/{r}^{12})\).
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