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Abstract
Potentials have been derived for carbon and tin by optimizing to the energies, bond lengths and phonon frequencies of the diamond structures and the energies and bond lengths of the other experimentally known solid phase, graphitic carbon and β-tin, respectively. In both cases the other cubic solids (SC, BCC and FCC) and 2-dimensional networks (triangles and squares) are shown to have higher energies. Potentials have also been produced for silicon and germanium which reproduce the diamond structure data, and the lattice energies and distances predicted by electronic structure calculations for the SC, BCC and FCC solids.