P30CA014599, SCR_019197; CF-2019-74885; National Science Foundation, NSF: 2146428; U.S. Department of Energy, USDOE; Division of Materials Research, DMR; Basic Energy Sciences, BES; Division of Materials Sciences and Engineering, DMSE: DESC0019762; South Carolina EPSCoR, SC EPSCoR: 21-GE03; Consejo Nacional de Ciencia y Tecnología, CONACYT: 201901023N; Laboratorio Nacional de Supercómputo del Sureste de Mexico, LNS