Dataset of Tensorial Optical and Transport Properties of Materials from the Wannier Function Method

The dataset of the optical properties and transport properties of 7301 materials calculated from the Wannier function method.In this database, the "entries.csv" file contains the mp-id of the material in the Materials Project, the chemical formula, the MAE of the band energy difference, the band gap, and the projection functions used for constructing the Wannier tight-binding Hamiltonian. Each folder, with name being the mp-id of the material, contains the optical conductivity (the real and imaginary parts), the shift current, the electrical conductivity, the Seebeck coefficient, the thermal conductivity, and the figure of merit zT, all in the tensorial form.Note that:For the transport properties, we assumed the constant relaxation time approximation (thus the electrical conductivity and thermal conductivity are proportional to the relaxation time) and take the relaxation time to be 10 fs.When calculating the thermoelectric figure of merit, we only considered the electron contribution to the thermal conductivity, and therefore the figure of merit is overestimated.If you find this dataset useful, please make sure to cite the original source below.Citation:[1] Fang, Z., Hsu, TW. & Yan, Q. Dataset of tensorial optical and transport properties of materials from the Wannier function method. Sci Data 12, 1092 (2025). https://doi.org/10.1038/s41597-025-05396-9[2] Fang, Z., Hsu, T.-W. & Yan, Q. Database of tensorial optical and transport properties of materials from the wannier function method. figshare https://doi.org/10.6084/m9.figshare.28689059 (2025).