Block

This data block contains the cell lattice vectors in Cartesian coordinates. It has the following format:

%BLOCK LATTICE_CART [units] R_{1x}R_{1y}R_{1z}R_{2x}R_{2y}R_{2z}R_{3x}R_{3y}R_{3z}%ENDBLOCK LATTICE_CART

Where R_{1x} is the x-component of the first lattice vector, R_{2y} is the y-component of the second lattice vector, etc.

[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.

%BLOCK LATTICE_CART 8.9780000000 0.0000000000 0.0000000000 0.0000000000 5.7400000000 0.0000000000 0.0000000000 0.0000000000 9.9690000000 %ENDBLOCK LATTICE_CART

LATTICE_ABC

CASTEP keyword glossary

CASTEP cell keywords and data blocks

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014