POSITIONS_FRAC_PRODUCT (.cell)

Keyword type

Block

Description

This data block contains the positions of the atoms in the product geometry for a transition state search, in fractional coordinates. It has the same format as POSITIONS_FRAC.

See Also:

POSITIONS_FRAC
CASTEP keyword glossary
CASTEP cell keywords and data blocks

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