The dataset was generated during a density functional theory study of the thermodynamics properties of the FeS polymorphs based on the quasi-harmonic theory of lattice vibrations. FeS polymorphs are of significant relevance to condensed matter physics and planetary science. In particular, they are thought to form the cores of Earth and Mars, which is suggested by their presence in many meteorites. Data are plain text files containing the relative volume expansion, molar heat capacity and molar entropy of the FeS phases at different pressures as a function of temperature.

Research results based upon these data are published at https://doi.org/10.1016/j.jpcs.2017.07.033