论文信息 - A New Algorithm for Space-Group Determination

A New Algorithm for Space-Group Determination

An important part of the crystallographic description of crystal structures, whether they belong to synthesized compounds or have been generated by computer, is the assignment of the correct space group. Since this task often proves to be highly nontrivial, we have developed an algorithm which determines the space group and the transformation to the standard setting of a given crystal structure, where no restrictions are placed on the original description of the structure.

[1] S. Hall,et al. BUNYIP: in search of errant symmetry , 1996 .

[2] C. Brooks. Computer simulation of liquids , 1989 .

[3] E. Parthé,et al. The standardization of inorganic crystal-structure data , 1984 .

[4] Y. Le Page,et al. Computer derivation of the symmetry elements implied in a structure description , 1987 .

[5] I. D. Brown,et al. The inorganic crystal structure data base , 1983, J. Chem. Inf. Comput. Sci..

[6] B. Gruber. Classification of Lattices: a New Step , 1997 .