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

在无机晶体结构数据库(ICSD)中搜索缺失的对称性

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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.

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