Method of determining a space group

Details Method of determining a space group Method of determining a space group

1994-07-21

1996-12-31

Trammell, James P.

Boots, shoes, and leggings

364578, 364496, 364497, 364498, 423308, G06F 1710

Patent

active

055900534

ABSTRACT:
A method of determining a space group corresponding to a crystal structure includes a first step of reading a data structure of a target crystal. The data corresponding to the target crystal structure is then compared with data of crystal structures stored in memory. The stored crystal structures are classified according to lattice constants and other conditions. A plurality of space groups included in the crystal system are obtained by extraction from the memory region. An arithmetic operation is performed on the lattice coordinates of each atom constituting the structure (unit cell) of the target crystal by way of matrices corresponding to the space groups to determine equivalent positions of each atom. Each of the obtained crystal structures is then compared with the target crystal. Upon completion of a successful comparison, a description of a target crystal is obtained.

REFERENCES:
Matsuura, Y.; "AUTOMR: an automatic processing program system for the molecular replacement method"; Journal of Applied Crystallography; vol. 24, pt 6 pp. 1063-1066; Dec. 1991.
Tsuge, H. et al; "Angular distribution of sputtered atoms from polycrystalline metal targets"; J. of Applied Phy. vol. 52, No. 7, pp. 4391-4395; Jul. 1981.

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