supporting_data

Code availabilityThe Vienna Ab Initio Simulation Package (VASP) is a proprietary software available for purchase at https://www.vasp.at/.<br>Data availabilityThe simulation input files (INCAR POSCAR KPOINTS) are described in computational methods and put in each subdirectory named with "run + number".

代码可用性说明：维也纳从头算模拟软件包（Vienna Ab Initio Simulation Package，简称VASP）为专有软件，可通过https://www.vasp.at/购买获取。<br>数据可用性说明：该模拟的输入文件（INCAR、POSCAR、KPOINTS）已在计算方法章节中进行详述，并被存放于每个以"run+数字"命名的子目录内。