cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list 说明:空间群---链接至相应的wyckoff positions.
Wyckoff Positions of Space Groups 是一个概念,其来源于早期晶体学研究。该概念在 DFT 相关工作领域中运用广泛,尤其是在理解晶体结构和电子状态时。然而,具体是如何与 Wannier Centers 结合,这一直是许多研究者关注的问题。Wyckoff Positions 描述了晶体中特定原子位置的集合,这些位置满足对称性要求。它...
Wyckoff Positions of Space Groups (ehu.es)arXiv:1706.09272 目前找到了一个疑似数据库的网站 此外...
space groupsmaximal subgroupsmaximal translationengleiche subgroupsmaximal klassengleiche subgroupsWyckoff positionsAll maximal subgroups of the three-dimensional space groups are listed. For all Wyckoff positions of a given space group the relations to the Wyckoff positions of the subgroups are given. ...
Wyckoff positionspseudosymmetryDelaunay typesSpace groups were found where structural sublattices that are based on Wyckoff sets occur. The data about the compatibility of Delaunay types for lattices and sublattices are presented in detail for tetragonal system crystals, the structures of 19843 crystals ...
and J. ZakWyckoff位置(Wyckoff Positions)用来表示晶胞中等价原子的对称性的,Wyckoff Positions包括多...
There are eight different types of such relations, seven of which occur between space groups. Restrictions for the possible splittings are due to groups intermediate between [unk] and [unk] and due to the size of the normalizer [unk][unk]([unk]). The possible kinds of splittings are...
and J. ZakWyckoff位置(Wyckoff Positions)用来表示晶胞中等价原子的对称性的,Wyckoff Positions包括多...