Gocho et al. Supplementary Data for "Causal Analysis of Factors for Li Ionic Conductivity in Olivine-Type LiMXO4 Materials Using LiNGAM".

This data serves as the Supplementary Dataset for a published paper. For more details, please refer to the corresponding paper. (Gocho et al. "Causal Analysis of Factors for Li Ionic Conductivity in Olivine-Type LiMXO4 Materials Using LiNGAM", DOI: 10.1021/acs.jpcc.4c06131)We present the composition and structural descriptors, as well as the evaluation results of the migration energy for Li ion hopping between sites, based on DFT-optimized crystal structures of 22 types of Olivine-type LiMXO₄ (where M and X are metal ions) materials ("Descriptors_Ea_Olivine-type_LiMXO4.csv"). These DFT calculation results are based on our previous paper [1]. The DFT-optimized crystal structures are also available in CIF format from the "StructureData_cif" directory.The adjacency matrix evaluated by LiNGAM has been stored in CSV format in the "adjacency_matrix_csv" directory. LiNGAM was evaluated under three different conditions.[1] Jalem, R., Aoyama, T., Nakayama, M. & Nogami, M. Multivariate Method-Assisted Ab Initio Study of Olivine-Type LiMXO₄ (Main Group M²⁺−X⁵⁺ and M³⁺−X⁴⁺) Compositions as Potential Solid Electrolytes. Chemistry of Materials 24, 1357–1364 (2012). DOI:10.1021/cm3000427