LATTICE

From FEFF

Standard

LATTICE type scale

This card specifies the lattice. First, its type must be specified using a single letter : P for primitive, F for face centered cubic, I for body centered cubic, H for hexagonal. The following three lines give the three basis vectors in Carthesian Angstrom coordinates. They are multiplied by scale (e.g., 0.529177 to convert from bohr to Angstrom).

* the unit cell of hexagonal (wurtzite) GaN :
LATTICE P 3.18800
0.86603 -0.50000 0.00000 * ax ay az
0.00000  1.00000 0.00000 * bx by bz
0.00000  0.00000 1.62359 * cx cy cz
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