A common approach for studying a solid solution or disordered system within a periodic ab initio framework is to create a supercell in which certain amounts of target elements are substituted with other elements. The key to generating supercells is determining how to eliminate symmetry-equivalent structures from many substitution patterns. Although the total number of substitutions is on the order of trillions, only symmetry-inequivalent atomic substitution patterns need to be identified, and their number is far smaller than the total. Our developed Python software package, which is called Shry (Suite for High-throughput generation of models with atomic substitutions implemented by Python), allows the selection of only symmetry-inequivalent structures from the vast number of candidates based on the canonical augmentation algorithm. Shry is implemented in Python 3 and uses the CIF format as the standard for both reading and writing the reference and generated sets of substituted structures. Shry can be integrated into another Python program as a module or can be used as a stand-alone program. The implementation was verified through a comparison with other codes with the same functionality, based on the total numbers of symmetry-inequivalent structures, and also on the equivalencies of the output structures themselves. The provided crystal structure data used for the verification are expected to be useful for benchmarking other codes and also developing new algorithms in the future.

中文翻译：

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Shry：典型增强在原子替换问题中的应用

在周期性从头算框架内研究固溶体或无序系统的常用方法是创建一个超晶胞，其中一定数量的目标元素被其他元素取代。生成超级单元的关键是确定如何从许多替换模式中消除对称等效结构。虽然取代的总数在万亿量级，但只需要识别对称不等价的原子取代模式，其数量远小于总数。我们开发的 Python 软件包，叫做Shry（由 Python 实现的具有原子替换的高通量模型生成套件），允许基于规范增强算法从大量候选者中仅选择对称不等价的结构。Shry在 Python 3 中实现，并使用 CIF 格式作为读取和写入引用和生成的替换结构集的标准。嘘可以作为模块集成到另一个 Python 程序中，也可以作为独立程序使用。通过与具有相同功能的其他代码的比较，基于对称不等价结构的总数以及输出结构本身的等价性，验证了该实现。所提供的用于验证的晶体结构数据有望用于对其他代码进行基准测试并在未来开发新算法。