# # CATLOW -library of potentials for GULP # # from ATJ hope, CA Lengand CRA Catlow, # Proc. R. Soc. Lond. A 424 57-79 1989 # and references within this paper # # Note: # (i) check paper for parameters, spline data and REFERENCES therein # species Si core 4.0000 O core -2.0000 Kr core 9.9000 Kr shel -9.9000 buckingham Si core O core 503.600 0.42375 228.891 10.0 O core O core 22764.000 0.14900 46.084 12.0 Kr shel O core 227.785 0.46783 161.128 10.0 Kr shel Si core 2521.213 0.29415 0.0 10.0 lennard Kr shel Kr shel 558424.53 177.752 10.0 # spline # Kr shel Kr shel 12.0 # energy_1 2.1 # energy_2 3.5 # energy_3 3.9 three Si core O core O core 6.9269 109.47 1.8 1.8 3.2 spring Kr 568.04