The dataset contains files from quantum-chemical calculations implemented by CRYSTAL17 code (v. 1.0.1 and v. 1.0.2) (PBE0 hybrid functional and TZVP basis set. CoO structure was optimized by using SVP basis set). Input parameters of the calculations can be found at the beginning of the CRYSTAL17 output files. In particular, CRYSTAL output files from CRYSTAL17 code are given for the following bulk crystal structures: (1) a-Fe2O3 (hematite) (spin-unrestricted calculation); (2) NiO (spin-unrestricted calculation); (3) CoO (spin-unrestricted calculation); (4) V2O3 (spin-unrestricted calculation); (5) Cu2O (spin-restricted calculation). It is nonmagnetic structure; (6) CuO (spin-unrestricted calculation). Calculated properties of the studied structures are in good correlation with experimental data. All of these crystal structures were predicted by the evolutionary algorithm based method (USPEX). Please, read the paper (http://dx.doi.org/10.1021/acs.jpcc.8b08238) for more details.

2018