A machine learning assisted exploration of C3N4 graphitic carbon nitride monolayers

"AIMD-Train.cfg" and "AIMD-Train.xyz" are the complete dataset with 6705 configurations in the "cfg" and "xyz" formats, respectively. In the "cfg" format, the atomic types of 6 and 7, refer to C and N, respectively. POSCAR are the stress-free monolayer in the VASP input format, for flat and buckled C3N4 monolayers. POTCAR is the corresponding PBE/GGA potential required for the VASP calculations."AIMD-Train.cfg"与"AIMD-Train.xyz"共同构成完整数据集，分别以cfg格式与xyz格式存储，共包含6705个原子构型。在cfg格式文件中，原子类型编号6和7分别对应碳（C）与氮（N）。POSCAR文件为VASP（Vienna Ab Initio Simulation Package）输入格式下的无应力单层结构，对应平面型与褶皱型C3N4单层。POTCAR文件则为VASP计算所需的对应PBE/GGA泛函势。