LATTICE_CART (.cell)
Keyword type
Block
Description
This data block contains the cell lattice vectors in Cartesian coordinates. It has the following format:
%BLOCK LATTICE_CART [units] R1x R1y R1z R2x R2y R2z R3x R3y R3z %ENDBLOCK LATTICE_CART
Where R1x is the x-component of the first lattice vector, R2y is the y-component of the second lattice vector, and so on.
[units] specifies the units in which the lattice vectors are defined. If no units are given, the default of Å is used.
Only one of LATTICE_CART and LATTICE_ABC may be present in a single cell file.
Example
%BLOCK LATTICE_CART 8.9780000000 0.0000000000 0.0000000000 0.0000000000 5.7400000000 0.0000000000 0.0000000000 0.0000000000 9.9690000000 %ENDBLOCK LATTICE_CART
See Also:
LATTICE_ABC
CASTEP keyword glossary
CASTEP cell keywords and data blocks