.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.
.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
%BLOCK <keyword>, followed by a series of data lines, and terminated by
.cellfile are set to their default values.
Recognized units and their identifiers are listed in the UNIT keyword topics. If no units are specified, the default units will be assumed.
COMMENT) and blank lines are ignored.
Keywords and their values are fully described in the topic CASTEP keywords.
CASTEP cell keywords and data blocks
CASTEP file formats