# # SASTRE -library of potentials for GULP # # from G.Sastre and J.D.Gale Chem Mater 15 1788 (2003) # # Derivation of an Interatomic Potential for Ge and Si # containing Zeolites and Its Application to the Study # of the Structures of Octadecasil, ASU-7 and ASU-9 # Materials # # # O1 are anions which sit between two Si T sites # O2 are anions which sit between two Ge T sites # O3 are anions which sit between Si and Ge T sites # NB I guessed cutoffs for threebody terms # species Si core 4.000 Ge core 4.000 O1 core 1.733957 O1 shel -3.733957 O2 core 0.870733 O2 shel -2.870733 O3 core 1.330431 O3 shel -3.330431 buckingham Si core O shel 1315.2478 0.317759 10.141118 0.0 12.0 Ge core O shel 1497.3996 0.325646 16.808599 0.0 12.0 O shel O shel 22764.000 0.149000 10.937044 0.0 12.0 three Si core O shel O shel 1.2614 109.47 2.0 2.0 2.4 spring O1 180.31577 O2 75.96980 O3 128.14279