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, 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.

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

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