+J.J. and D.P. acknowledge funding from the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration, and the hospitality from the “Data-Driven Materials Informatics” program from the Institute of Mathematical and Statistical Innovation (IMSI). J.J. and J.N. acknowledge funding by the Deutsche Forschungsgemeinschaft (DFG) through the CRC1394 “Structural and Chemical Atomic Complexity – From Defect Phase Diagrams to Material Properties”, project ID 409476157. J.J, M.G.T, P.Y., J.N. and D.P. acknowledge the hospitality of the Institute of Pure and Applied math (IPAM) as part of the “New Mathematics for the Exascale: Applications to Materials Science” long program. Los Alamos National Laboratory is operated by Triad National Security LLC, for the National Nuclear Security administration of the U.S. DOE under Contract No. 89233218CNA0000001.
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