A derivative structure is a nonequivalent substitutional atomic configuration derived from a given primitive cell. The enumeration of derivative structures plays an essential role in searching for the ground states in multicomponent systems. However, it is computationally difficult to enumerate derivative structures if the number of derivative structures of a target system becomes huge. In this study, we introduce a novel compact data structure of the zero-suppressed binary decision diagram (ZDD) for enumerating derivative structures much more efficiently. We show its simple applications to the enumeration of structures derived from the face-centered cubic and hexagonal close-packed lattices in binary, ternary, and quaternary systems. The present ZDD-based procedure should contribute to computational approaches based on derivative structures in physics and materials science.

中文翻译：

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使用二进制决策图的高级数据结构枚举非等效替换结构。

衍生结构是从给定原始单元派生的非等价取代原子构型。派生结构的枚举在寻找多组分系统的基态中起着至关重要的作用。但是，如果目标系统的派生结构的数量变大，则枚举派生结构的计算将很困难。在这项研究中，我们介绍了一种新型的零压缩二进制决策图（ZDD）的紧凑数据结构，以更高效地枚举导数结构。我们展示了其在枚举二元，三元和四元系统中以面心为中心的立方和六边形紧密堆积晶格的结构的简单应用。