Volume 1 Chapter 5 Chemical Formula Searches in Graphics QUEST3D

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5.1.5 Unit Cell Matching Searches

The command REDUCED-CELLS , available in the SEARCH menu shown below, allows the construction of a unit cell matching test.

(a)

The input unit cell parameters are transformed to the Niggli reduced cell parameters and these are compared against the reduced unit cell parameters held in the database.

Full details of this command are given in chapter 10 of Vol.2.

Ex. Suppose we wish to search the database for a primitive cell referred to hexagonal axes, with a=11.592Å and c=12.983Å.

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Volume 1 Chapter 5 Peptide Sequence Searches in Graphics QUEST3D.