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Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Strukturforschung / Elektronenmikroskopie

alloyTestSuperCellGenerator.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: 15 15 2 % 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: Supercell testCell.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 0.0 1.0 % translation of unit cell origin