The relaxed structures of PbTiO3 and F doped PbTiO3

This data repository includes all the relaxed configurations of PbTiO3 and F doped PbTiO3 that were optimized using the VASP code. 

In the tetragonal P4mm phase of PTO, there are two inequivalent crystallographic sites for O, i.e. the Wyckoff 1b (1/2, 1/2, z) and 2c (1/2, 0, z) positions. Upon doping, the F ions can occupy 1b (F@1b), 2c (F@2c), or both 1b and 2c (F@1b&2c) positions. Hence, we considered all possible inequivalent doped configurations within the 1×2×5 supercell, namely 3 and 35 configurations for PTOF10 and PTOF20, respectively. For comparison, we also studied the undoped 1×2×5 PTO superlattice. Therefore, there are 39 structure files (POSCAR) in this data repository. More details can be found in the README.md file.

本数据集仓库包含所有通过VASP代码优化得到的钛酸铅（PbTiO₃）及氟掺杂钛酸铅的弛豫构型。
在钛酸铅（下文简称PTO）的四方相P4mm空间群中，氧原子存在两个不等价晶体学位点，即魏科夫（Wyckoff）1b（1/2, 1/2, z）与2c（1/2, 0, z）位置。掺杂过程中，氟离子可占据1b位点（标记为F@1b）、2c位点（标记为F@2c），或同时占据1b与2c两个位点（标记为F@1b&2c）。因此，我们在1×2×5超胞中考虑了所有可能的不等价掺杂构型：其中PTOF10与PTOF20分别对应3种与35种构型。为便于对比分析，我们同时研究了未掺杂的1×2×5钛酸铅超晶格。综上，本数据集仓库中共包含39个结构文件（POSCAR）。更多详细信息可参见仓库内的README.md文件。