rc = 4.5 delr = 0.1 augt1 = 0 erose_form = 2 ialloy = 2 zbl(1,1) = 0 nn2(1,1) = 1 attrac(1,1) = 0.05 repuls(1,1) = 0.05 Cmin(1,1,1) = 0.81 Cmax(1,1,1) = 2.8 Ec(1,1) = 4.45 re(1,1) = 2.49 zbl(2,2) = 0 nn2(2,2) = 1 attrac(2,2) = 0.05 repuls(2,2) = 0.05 Cmin(2,2,2) = 0.49 Cmax(2,2,2) = 2.8 Ec(2,2) = 3.36 re(2,2) = 2.86 zbl(3,3) = 0 nn2(3,3) = 1 attrac(3,3) = 0 repuls(3,3) = 0 Cmin(3,3,3) = 0.49 Cmax(3,3,3) = 2 Ec(3,3) = 4.41 re(3,3) = 2.5 rho0(1) = 1 rho0(2) = 1 rho0(3) = 1 zbl(1,2) = 0 nn2(1,2) = 1 Ec(1,2) = 4.5307 re(1,2) = 2.4916 alpha(1,2) = 4.82953834827973 attrac(1,2) = 0.05 repuls(1,2) = 0.05 Cmin(1,1,2) = 1.6 Cmin(2,2,1) = 0.49 Cmin(1,2,1) = 0.64 Cmin(1,2,2) = 0.64 Cmin(2,1,1) = 0.64 Cmin(2,1,2) = 0.64 Cmax(1,1,2) = 2.8 Cmax(2,2,1) = 2.8 Cmax(1,2,1) = 1.44 Cmax(1,2,2) = 2.8 Cmax(2,1,1) = 1.44 Cmax(2,1,2) = 2.8 lattce(1,2) = 'b2' zbl(1,3) = 0 nn2(1,3) = 1 Ec(1,3) = 4.31 re(1,3) = 2.43 alpha(1,3) = 5.19486200471772 attrac(1,3) = 0.025 repuls(1,3) = 0.025 Cmin(1,1,3) = 0.81 Cmin(3,3,1) = 0.49 Cmin(1,3,1) = 0.64 Cmin(1,3,3) = 0.64 Cmin(3,1,1) = 0.64 Cmin(3,1,3) = 0.64 Cmax(1,1,3) = 2.8 Cmax(3,3,1) = 2.8 Cmax(1,3,1) = 2.8 Cmax(1,3,3) = 2.8 Cmax(3,1,1) = 2.8 Cmax(3,1,3) = 2.8 lattce(1,3) = 'b2' zbl(2,3) = 0 nn2(2,3) = 1 Ec(2,3) = 4.45 re(2,3) = 2.476 alpha(2,3) = 4.88849071730002 attrac(2,3) = 0.025 repuls(2,3) = 0.025 Cmin(2,2,3) = 1.1 Cmin(3,3,2) = 0.49 Cmin(2,3,2) = 0.49 Cmin(2,3,3) = 0.49 Cmin(3,2,2) = 0.49 Cmin(3,2,3) = 0.49 Cmax(2,2,3) = 2.8 Cmax(3,3,2) = 2 Cmax(2,3,2) = 2.8 Cmax(2,3,3) = 1.44 Cmax(3,2,2) = 2.8 Cmax(3,2,3) = 1.44 lattce(2,3) = 'b2' Cmax(1,2,3) = 1.44 Cmax(1,3,2) = 2.38 Cmax(2,3,1) = 1.44 Cmin(1,2,3) = 0.56 Cmin(1,3,2) = 0.97 Cmin(2,3,1) = 0.56