Previously, I used Frank formula D=b/2sinA to determine. For example, D=a*(z1*z1+z2*z2+z3*z3)/sqrt(z1*z1+z2*z2+z3*z3), where z1-z3 is the crystal orientation along GB normal z. This is successful for [001], but does not work for [011] and [111]. Now I have to use the box size to rigid body translation, please help.