Ec(1,2) = 6.093 alpha(1,2) = 2.980 lattce(1,2) = 'dim' attrac(1,2) = 0 attrac(2,2) = -0.12 attrac(1,2) = -0.105 repuls(1,1) = 0 repuls(2,2) = 0.023 repuls(1,2) = 0.2665 Cmin(1,1,1) = 1.0 Cmin(2,2,1) = 0.7 Cmin(2,2,2) = 2.5 Cmax(2,2,1) = 1.7 Cmax(2,2,2) = 4.4 rc = 4.0 delr = 0.1 augt1 = 0 re(1,2) = 1.495