Disordered compounds are crucially important for fundamental science and industrial applications. Yet most available methods to explore solid-state material properties require ideal periodicity, which, strictly speaking, does not exist in this type of materials. The supercell approximation is a way to imply periodicity to disordered systems while preserving “disordered” properties at the local level. Although this approach is very common, most of the reported research still uses supercells that are constructed “by hand” and ad-hoc. This paper describes a software named supercell, which has been designed to facilitate the construction of structural models for the description of vacancy or substitution defects in otherwise periodically-ordered (crystalline) materials. The presented software allows to apply the supercell approximation systematically with an all-in-one implementation of algorithms for structure manipulation, supercell generation, permutations of atoms and vacancies, charge balancing, detecting symmetry-equivalent structures, Coulomb energy calculations and sampling output configurations. The mathematical and physical backgrounds of the program are presented, along with an explanation of the main algorithms and relevant technical details of their implementation. Practical applications of the program to different types of solid-state materials are given to illustrate some of its potential fields of application. Comparisons of the various algorithms implemented within supercell with similar solutions are presented where possible. The all-in-one approach to process point disordered structures, powerful command line interface, excellent performance, flexibility and GNU GPL license make the supercell program a versatile set of tools for disordered structures manipulations.

中文翻译：

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Supercell程序：一种组合结构生成方法，用于对晶体中的原子取代和部分占据进行局部建模。

无序化合物对于基础科学和工业应用至关重要。然而，探索固态材料特性的大多数可用方法都需要理想的周期性，严格来说，这种周期性并不存在。超级单元近似是一种隐含无序系统周期性的方法，同时在本地级别保留“无序”属性。尽管这种方法非常普遍，但是大多数已报道的研究仍使用“手工”和临时构建的超级电池。本文介绍了一种名为supercell的软件，该软件旨在简化结构模型的构建，以描述原本周期性排列的（晶体）材料中的空位或置换缺陷。所提供的软件可以通过算法的多合一实现，系统地应用超级单元逼近，用于结构操纵，超级单元生成，原子和空位的置换，电荷平衡，检测对称等效结构，库仑能量计算和采样输出配置。介绍了程序的数学和物理背景，以及对主要算法的解释以及其实现的相关技术细节。给出了该程序在不同类型的固态材料上的实际应用，以说明其某些潜在的应用领域。在可能的情况下，将对超级小区内实现的各种算法与类似解决方案进行比较。处理过程点无序结构的多合一方法，