First-principles calculations have recently been used to develop comprehensive databases of nonmagnetic topological materials that are protected by time-reversal or crystalline symmetry. However, owing to the low symmetry requirement of Weyl points, a symmetry-based approach to identifying topological states cannot be applied to Weyl semimetals (WSMs). To date, WSMs with Weyl points in arbitrary positions are absent from the well-known databases. In this work, we develop an efficient algorithm to search for Weyl points automatically and establish a database of nonmagnetic WSMs with Weyl points near the Fermi level based on the experimental non-centrosymmetric crystal structures in the Inorganic Crystal Structure Database (ICSD). In total, 46 Weyl semimetals were discovered to have nearly clean Fermi surfaces and Weyl points within 300 meV of the Fermi level. Nine of them are chiral structures which may exhibit the quantized circular photogalvanic effect. In addition, the nonlinear optical response is studied and the giant shift current is explored. Besides nonmagnetic WSMs, our powerful tools can also be used in the discovery of magnetic topological materials.

第一性原理计算最近已用于开发由时间反转或晶体对称性保护的非磁性拓扑材料的综合数据库。但是，由于Weyl点的对称性要求较低，因此无法将基于对称性的拓扑状态识别方法应用于Weyl半金属（WSM）。迄今为止，众所周知的数据库中都缺少在任意位置具有Weyl点的WSM。在这项工作中，我们开发了一种有效的算法来自动搜索Weyl点，并基于无机晶体结构数据库（ICSD）中的实验非中心对称晶体结构，建立了一个具有费米能级附近Weyl点的非磁性WSM数据库。总共，发现46种Weyl半金属具有近乎清洁的费米表面，并且在费米能级300 meV之内的Weyl点。它们中的九个是手性结构，其可以表现出定量的圆形光电动效应。此外，研究了非线性光学响应，并探讨了巨移电流。除了非磁性WSM外，我们强大的工具还可用于发现磁性拓扑材料。