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Load Super-Cell

LoadEMSImage loads a .xyz or .cel atoms file and transforms it to a jems .txt data file (Fig. 1). The cell is also displayed (Fig. 2).

The toolbar contains tool buttons allowing for:

Some super-cell are defined with the origin at (1/2, 1/2, 1/2). They can be shited to set the origin of coordinates at (000) and all atoms coordinates 0 ≦ x, y, z < 1.

Figure1

Figure 1 Load super-cell.

Figure2

Figure 2 Au Σ531 interface.

A comment starts with a ";". The second line contains a sequence number and the lattice parameters (a, b, c, α, β and γ). The lattice parameters are sperated by one (or more) white space(s) and they are given in nm and degrees. The atom site lines contains the atomic symbol, x, y, z, site occupancy, Debye-Waller and absorption.

All the entries are separated by one (or several) white space(s). x, y, z coordinates smaller than 0.0, equal to or larger than 1.0 are translated into [0.0, 1.0[. Site occupancy, Debye-Waller and absorption when not specified are set to 1.0, 0.005 and 0.1 respectively. The space-group is set to P 1.

		;AuS531.xyz
		0   1.661000  0.643000  0.407000 90.000000 90.000000 90.000000
		Au  0.000000  0.000000  0.000000  1.000000  0.004900  0.034000
		Au  0.879000  0.900000  0.500000  1.000000  0.004900  0.034000
		Au  0.401000  0.011000  0.000000  1.000000  0.004900  0.034000
		Au  0.155000  0.189000  0.000000  1.000000  0.004900  0.034000
		Au  0.840000  0.189000  0.000000  1.000000  0.004900  0.034000
		Au  0.315000  0.411000  0.000000  1.000000  0.004900  0.034000
		Au  0.681000  0.389000  0.000000  1.000000  0.004900  0.034000
		Au  0.500000  0.544000  0.000000  1.000000  0.004900  0.034000
		Au  0.078000  0.600000  0.000000  1.000000  0.004900  0.034000
		Au  0.918000  0.600000  0.000000  1.000000  0.004900  0.034000
		Au  0.237000  0.800000  0.000000  1.000000  0.004900  0.034000
		Au  0.759000  0.789000  0.000000  1.000000  0.004900  0.034000
		Au  0.599000  0.989000  0.000000  1.000000  0.004900  0.034000
		Au  0.272000  0.089000  0.500000  1.000000  0.004900  0.034000
		Au  0.718000  0.043000  0.500000  1.000000  0.004900  0.034000
		Au  0.039000  0.289000  0.500000  1.000000  0.004900  0.034000
		Au  0.422000  0.289000  0.500000  1.000000  0.004900  0.034000
		Au  0.573000  0.300000  0.500000  1.000000  0.004900  0.034000
		Au  0.953000  0.300000  0.500000  1.000000  0.004900  0.034000
		Au  0.193000  0.489000  0.500000  1.000000  0.004900  0.034000
		Au  0.802000  0.500000  0.500000  1.000000  0.004900  0.034000
		Au  0.353000  0.678000  0.500000  1.000000  0.004900  0.034000
		Au  0.638000  0.700000  0.500000  1.000000  0.004900  0.034000
		Au  0.116000  0.867000  0.500000  1.000000  0.004900  0.034000
		Au  0.496000  0.889000  0.500000  1.000000  0.004900  0.034000