COGITO manuscript dataset

This upload contains the data created by the package Crystal Orbital Guided Iteration To atomic-Orbitals (COGITO) used to benchmark and validate the method. See README.md for an overview of the data and what was used to create various manuscript figures.本上传数据集包含由面向原子轨道的晶体轨道引导迭代（Crystal Orbital Guided Iteration To atomic-Orbitals，COGITO）软件包生成的数据，该数据用于对该方法进行基准测试与验证。有关该数据集的整体概况，以及制作各类论文图表所用数据的相关细节，请参阅README.md文件。