This dataset contains raw input and output of calculations presented in the manuscript "Surface phase diagrams from nested sampling" by Mingrui Yang, Livia B. Pártay & Robert B. Wexler, https://arxiv.org/abs/2308.08509. The input and checkpoint trajectories can be used to reproduce the published results, or resume the calculations. The Python scripts used to analyze the output and to produce the figures are also included.