This data block contains the ionic positions in absolute coordinates.
The POSITIONS_ABS or POSITIONS_FRAC data block is interpreted as the reactant coordinate data for a transition state search.
The data block has the following format:
%BLOCK POSITIONS_ABS [units] CCC1/I1 R1x R1y R1z CCC2/I2 R2x R2y R2z . . . %ENDBLOCK POSITIONS_ABS
The first entry on a line is the symbol or atomic number of the ionic species. The correct symbol will be added automatically for atomic species if the atomic number is specified. A symbol can have a maximum of three characters.
The next three entries are real numbers representing the position of the ion in Cartesian coordinates.
[units] specifies the units in which the positions are defined. If no units are given, the default of Å is used.
Only one of POSITIONS_FRAC and POSITIONS_ABS may be present in a single cell file.
%BLOCK POSITIONS_ABS . . O 6.2450000000 -2.3470000000 3.0440000000 Al 5.7110000000 2.3470000000 5.0230000000 . . %ENDBLOCK POSITIONS_ABS
CASTEP keyword glossary
CASTEP cell keywords and data blocks