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CASTEP file formats - CELL

The .cell file contains geometry information, including cell parameters, atomic coordinates, and k-point coordinates and weights. The file consists of lines containing keywords and data blocks, and associated values.

A .cell file is generated by Materials Studio when you launch a calculation or when you click the Save Files button on the CASTEP Job Files dialog.

Under certain circumstances, you may wish to manually add keywords to a .cell file. The procedure is described in the topic Running CASTEP in standalone mode.

The following rules govern keywords and data blocks in the .cell file:

Recognized units and their identifiers are listed in the UNIT keyword topics. If no units are specified, the default units will be assumed.

Keywords and their values are fully described in the topic CASTEP keywords.

See Also:

CASTEP keywords
CASTEP cell keywords and data blocks
CASTEP file formats

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