Search for missing symmetry in the Inorganic Crystal Structure Database (ICSD).

ABSTRACT: An exhaustive search for missing symmetry was performed for 223 076 entries in the ICSD (2023-2 release). Approximately 0.65% of them can be described with higher symmetry than reported. Out of the identified noncentrosymmetric entries, ∼74% can be described by centrosymmetric space groups; this has implications for compatible physical properties. It is proposed that the information on the correct space group is included in the ICSD.

SUBMITTER: Avdeev M 

PROVIDER: S-EPMC11457106 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature