The data here are the numerical bi-crystalline graphene samples used in Ref. [1]. There are 13 folders named "1", "2", ..., "13". Each folder contains a file named "xyz.in". They are in the format of the "xyz.in" file used in the GPUMD package [2]. From folder "1" to "13", the tilt angle increases monotonically. See Table 1 of Ref. [1] for the values of the tilt angles. [1] Khatereh Azizi, Petri Hirvonen, Zheyong Fan, Ari Harju, Ken R Elder, Tapio Ala-Nissila, and S Mehdi Vaez Allaei, Kapitza thermal resistance across individual grain boundaries in graphene, Carbon 125, 384 (2017). https://doi.org/10.1016/j.carbon.2017.09.059 https://arxiv.org/abs/1709.09529 [2] Zheyong Fan, GPUMD, https://github.com/brucefan1983/GPUMD http://doi.org/10.5281/zenodo.995667

2017