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High-throughput and data mining with ab initio methods, , and . Meas. Sci. Technol., 16 (1): 296-301 (January 2005)Triplet interactions and the c(2×2) overlayer phase diagram, , and . Physica A: Statistical and Theoretical Physics, 193 (1): 105--113 (Feb 15, 1993)First-principles investigation of phase stability in $Li_xCoO_2$, , , , and . Phys. Rev. B, 58 (6): 2975--2987 (August 1998)First-principles theory of ionic diffusion with nondilute carriers, , , and . Phys. Rev. B, 64 (18): 184307 (October 2001)Identification of cathode materials for lithium batteries guided by first-principles calculations, , , , , and . Nature, 392 (6677): 694--696 (April 1998)Ab Initio Study of the Surface Properties and Nanoscale Effects of LiMnPOsub 4, , and . Electrochemical and Solid-State Letters, 11 (6): A94-A96 (2008)Predicting Properties from Scratch. Science, 280 (5366): 1099-1100 (1998)First-principles prediction of redox potentials in transition-metal compounds with $LDA+U$, , , , and . Phys. Rev. B, 70 (23): 235121 (December 2004)First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance, , and . Phys. Rev. B, 83 (23): 235311 (June 2011)