title: Construction of crystal structure prototype database: methods and applications.
abstract: Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. This work reports the development of a robust and efficient method for assessing the similarity of structures on the basis of their interatomic distances. Using this method, we proposed a simple and unambiguous definition of crystal structure prototype based on hierarchical clustering theory, and constructed the crystal structure prototype database (CSPD) by filtering the known crystallographic structures in a database. With similar method, a program structure prototype analysis package (SPAP) was developed to remove similar structures in CALYPSO prediction results and extract predicted low energy structures for a separate theoretical structure database. A series of statistics describing the distribution of crystal structure prototypes in the CSPD was compiled to provide an important insight for structure prediction and high-throughput calculations. Illustrative examples of the application of the proposed database are given, including the generation of initial structures for structure prediction and determination of the prototype structure in databases. These examples demonstrate the CSPD to be a generally applicable and useful tool for materials discovery.
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China. Beijing Computational Science Research Center, Beijing 100084, People's Republic of China.
authors.forename: Chuanxun
authors.initials: C
authors.lastname: Su
authors.forename: Jian
authors.initials: J
authors.lastname: Lv
authors.forename: Quan
authors.initials: Q
authors.lastname: Li
authors.forename: Hui
authors.initials: H
authors.lastname: Wang
authors.forename: Lijun
authors.initials: L
authors.lastname: Zhang
authors.forename: Yanchao
authors.initials: Y
authors.lastname: Wang
authors.forename: Yanming
authors.initials: Y
authors.lastname: Ma