LATTICE_ABC (.cell)

Keyword type

Block

Description

This data block contains the cell lattice vectors in terms of the lattice vector magnitudes and the angles between them (a, b, c, α, β and γ). It has the following format:

%BLOCK LATTICE_ABC
[units]
	Ra Rb Rc
	Rα Rβ Rγ
%ENDBLOCK LATTICE_ABC

Where R_a is the value of a, R_γ is the value of γ, and so on.

[units] specifies the units in which the lattice vector magnitudes are defined. If no units are given, the default of Å is used. Angles should be specified in degrees.

Only one of LATTICE_CART and LATTICE_ABC may be present in a single cell file.

Example

%BLOCK LATTICE_ABC
    8.9780000000    5.7400000000	9.9690000000
    90.000000000    90.000000000	90.000000000
%ENDBLOCK LATTICE_ABC

See Also:

LATTICE_CART
CASTEP keyword glossary
CASTEP cell keywords and data blocks