In recent years, comprehensive first-principles calculations have been performed in the field of computational science to search for substances in inorganic compounds, and attempts to synthesize substances considered stable from these calculations have been widely conducted in various fields, such as cathode materials for Li-ion secondary batteries, solid electrolytes for all-solid-state Li-ion secondary batteries and semiconductors. Furthermore, databases of materials including virtual structures constructed by first-principles calculations based on density functional theory (DFT), such as the Materials Project and the Open Quantum Materials Database, cover the formation energy, Ef, an indicator of stability. The stability of materials with various structures can now be widely discussed. These databases have also been used to develop various materials. In addition, there are databases specialized for specific structures, such as 2D-materials and perovskites, and a data infrastructure called the NO-MAD, where material databases can be easily uploaded by users. Thus, it can be said that data-driven materials development using databases is very active. As software for DFT calculations, there are various codes such as the CASTEP, the Vienna ab-initio simulation package (VASP) , and the Quantum ESPRESSO. Among them, the VASP code is one of the most widely used simulation code to build the databases due to its versatility and high computational reliability.