Bilayers of graphenylenes and octafunctionalized-biphenylenes

Using Greenwood (a Clojure library), DFTB+, and R these files can completely reproduce input files, gather the results, and perform our analysis on bilayers of graphene, graphenylene, net-C, Type-2, and net-W. The DFTB+ input files are easily recreated, but running the calculations take considerable time to run. Thus, the intermediate results and post-processing results of the calculations are also provided.借助Greenwood（一款Clojure库）、DFTB+与R这三款工具，本数据集附带的文件可完整复现输入文件、汇总计算结果，并针对石墨烯双层、亚苯基烯双层、net-C双层、Type-2双层以及net-W双层开展分析。尽管DFTB+的输入文件可便捷复现，但执行计算需耗费大量时长。因此本数据集同时提供计算的中间结果与后处理结果。