Au_Al2O3.txt
% 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.
% 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: 100 100 100 % 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: Substrate Al2O3.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: 0.1 0.1 0.1 % translation of unit cell origin
plane: 0 0 40 1 0 0 0 1 0 top: point [x y z] vector1 [x y z] vector2 [x y z]
crystal: Au Au.cfg % name of first cystal
tilt: 15 30 20 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: 0 0 50 0 1 0 1 0 0 % bottom
plane: 0 0 90 1 0 0 0 1 0 % top
plane: 20 0 50 0 0 1 0 1 0 % left
plane: 80 0 50 0 1 0 0 0 1 % right
plane: 0 20 50 0 0 1 -1 0 0 % front
plane: 0 80 50 -1 0 0 0 0 1 % back
plane: 30 0 50 -2 0 1 0 1 0 % bottom left
plane: 70 0 50 -2 0 -1 0 1 0 % bottom right
special: amorphous 0 % random distribution of dopands in 1 nm thick film of anorthite glass
% Znum R[A] count concentration (in A^-3, will be used, if count == 0)
atom: 20 1.80 0 0.002 % Ca - 2 atoms per nm^3
atom: 13 1.43 0 0.005 % Al - 5 atoms per nm^3
atom: 14 1.11 0 0.02 % Si - 20 atoms per nm ^3
atom: 8 0.73 0 0.04 % O - 40 atoms per nm^3
plane: 0 0 40 0 1 0 1 0 0
plane: 0 0 50 1 0 0 0 1 0