Dataset for "Structural Effects of Composition Tuning in A-Site Disordered Perovskite La0.5M0.5TiO3 (M = Li, Na, K) Nanorods for Solid Composite Electrolyte Design"

This dataset contains the input structures and VASP output files for the "Structural Effects of Composition Tuning in A-Site Disordered Perovskite La0.5M0.5TiO3 (M = Li, Na, K) Nanorods for Solid Composite Electrolyte Design" paper. This paper uses density functional theory (DFT) implemented in VASP to unveil the role of A-site composition in LMTO on the bulk and surface structure and interactions with p(MTFSILi) polymer electrolyte for composite polymer electrolyte (CPE) design. For more information regarding the content of the paper, please refer to the manuscript.This dataset includes the VASP input and selected output files for all the DFT calculations used in the manuscript and the associated data analysis files for all the figures. This dataset includes the following folders: binary-oxide_references: the K2O, Na2O, Li2O, La2O3, and TiO2 reference energies needed for the decompositon enthalpy and the surface energy calculations. bulkLMTO_calcs: the VASP input files and outputs files generated for all the bulk LMTO calculations of both the pseudocubic and orthorhombic perovskite phases with vary Li/K/Na compositions. data-analysis: this directory holds all the data and analysis scripts used to generate the figures in the manuscript. average_bond_lengths: average bond length scripts calculations from DFT output structures and python script for plotting bond_length_distributions: bond length distribution scripts and calculations from DFT output structures and python script for plotting Decomposition_Enthalpy: calculated decomposition enthalpies for the LMTO orthorhombic and pseudocubic phases and python script to plot Li_binding_e: calculated lithium binding energies for the LMTO surface calculations with LiMTFSI and the python script for plotting LiMTFSI_adsorption-e: calculated adsorption energys for LiMTFSI adsorbed to LMTO slab and the python script for plotting MTFSI_adsorption-e: calculated adsorption energys for MTFSI adsorbed to LMTO slab and the python script for plotting Surface_Energy_LMTO-slabs: calculated surface energies for the LMTO slabs and the python script for plotting Ti-O-Ti_average_angles: average Ti-O-Ti bond angle scripts and calculations for bulk and surface LMTO and the python script for plotting lithium_ref: the bulk lithium reference energy calculation needed for the lithium binding energy calculations surfaceLMTO_calcs: the VASP input files and outputs files generated for all the surface LMTO calculations of the LMTO slabs with just the slab, LiMTFSI adsorbed, and MTFSI adsorbed, used to calculate the adsorption energies and Li binding energies as a function of Na/K composition. generate_sqs: the python scripts and parent lanthanum titanate structures used to generate the special quasirandom structures (SQS) for the bulk pseudocubic and orthorhombic LMTO calculations with varying Na/K compositions Software needed: python, VASP, Custodian python package, pymatgen, ASE