Dataset for article "Ta-induced electronic reconstruction in CaSiO3: wide-band-gap modulation, emergent metallic behavior, and multifunctional response from first-principles"

The dataset associated with “Ta-induced electronic reconstruction in CaSiO3: wide-band-gap modulation, emergent metallic behavior, and multifunctional response from first-principles” provides the computational inputs, outputs, and processed results that support the analyses and conclusions in the manuscript.