% Input file for gbmaker % It defines both (or possibly more) crystals, along with their position % rotational angle, and bounding planes. % Rotational angle and position will only specify the orientation of the unit cell. % The bounding planes will actually specify where each grain and therefore % the interface is at. % In addition a general rectangular cartesian bounding box wil be defined, which % will set the outer limits of the whole model and also defines the origin at (0,0,0). % Planes will be defined by 2 3D-vectors: the surface normal and a point in 3D % space through which the plane lies. % The surface normals have to point outwards (right hand rule). % The point of intersection can be anywhere on the cutting plane, so pick a corner of a segment. % All units are in A = 0.1nm box: 103.189 103.189 48.879 % Size of rectangular bounding box in A % First we will define the crystal unit cell input data. % This can be done in either .cssr, or in .pdb format % pdb files: Make sure that the true unit cell vectors are given, not the % ones that have been adjusted to make AtomEye work crystal: left Si.cfg % name of first cystal tilt: 0 0 0 degree % no tilt in any of the x, y, or z-axes for the first grain % The word 'degree' or 'rad' specifies the unit used. % the default is rad. translation: 0 0 0 % translation of unit cell origin plane: 20 0 0 0 1 0 0 0 1 % right: point [x y z] vector1 [x y z] vector2 [x y z] plane: 0 30 0 0 0 -1 1 0 0 % bottom plane: 0 70 0 0 0 1 1 0 0 % top crystal: topleft Si.cfg % name of 2nd cystal tilt: 0 0 0 degree translation: 0 0 0 plane: 30 0 0 0 1 0 0 0 1 % right plane: 0 70 0 0 0 -1 1 0 0 % bottom plane: 20 70 0 0 0 -1 1 1 0 % diagonal - surface normal = bottom right crystal: top Si.cfg % name of 3rd cystal tilt: 0 0 0 degree translation: 0 0 0 plane: 70 0 0 0 1 0 0 0 1 % right plane: 30 0 0 0 -1 0 0 0 1 % left plane: 0 80 0 0 0 -1 1 0 0 % bottom crystal: topright Si.cfg tilt: 0 0 0 degree translation: 0 0 0 plane: 0 70 0 0 0 -1 1 0 0 % bottom plane: 70 0 0 0 -1 0 0 0 1 % left plane: 70 80 0 0 0 -1 1 -1 0 % diagonal - surface normal = bottom left crystal: right Si.cfg tilt: 0 0 0 degree translation: 0 0 0 plane: 80 0 0 0 -1 0 0 0 1 % left plane: 0 70 0 0 0 1 1 0 0 % top plane: 0 30 0 0 0 -1 1 0 0 % bottom crystal: bottomright Si.cfg tilt: 0 0 0 degree translation: 0 0 0 plane: 0 30 0 0 0 1 1 0 0 % top plane: 70 0 0 0 -1 0 0 0 1 % left plane: 70 20 0 0 0 -1 -1 -1 0 % diagonal - surface normal = top left crystal: bottom Si.cfg % name of 3rd cystal tilt: 0 0 0 degree translation: 0 0 0 plane: 70 0 0 0 1 0 0 0 1 % right plane: 30 0 0 0 -1 0 0 0 1 % left plane: 0 20 0 0 0 1 1 0 0 % top crystal: bottomleft Si.cfg tilt: 0 0 0 degree translation: 0 0 0 plane: 0 30 0 0 0 1 1 0 0 % top plane: 30 0 0 0 1 0 0 0 1 % right plane: 30 20 0 0 0 -1 -1 1 0 % diagonal - surface normal = top right