Repository Description

This repository contains the data of the paper of W. Xie et al., Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes Adv. Energy Mater., (2023), DOI: 10.1002/aenm.202304230 or via arXiv DOI: https://doi.org/10.48550/arXiv.2312.05294.

If our data and methodology contribute to your research, you're kindly asked to cited the manuscript mentioned above. For additional information please e-mail us at the address found at caneparesearch.org

How to Navigate Folders and Files and Important Quantities

Folder: JSON_metadata

Folder JSON_metadata contains data extracted from the density functional theory (DFT) calculations, using the Vienna Ab-initio Simulation Package (VASP). Data is organized in subfolders, one per each material consider. Each folder contains a JSON file for each structure computed.

File: miller_shift.json

The miller_shift.json is a JSON file containing the original data of the surface structure or the grain boundary structure. For slab models, miller_shift.json contains the following quantities:

• final_energy: the calculated DFT total energy of this structure in eV,
• gamma: the surface energy in J m^-2,
• work_function: the work function of this slab model if calculated in eV,
• ionization_potentail: the ionization potential of the slab model in eV, if calculated,
• electron_affinity: the electron affinity of the slab model in eV, if calculated,
• is_stochiometric: if the slab model is stochiometric or not,
• incar_parameters: the VASP, INCAR file used to relax the slab model,
• relaxed_structures: the relaxed structure in the format of a JSON dictionary. This file can be imported by pymatgen,
• formula: the chemical formula of this structure,
• bandgap: bandgap in eV of this structure using GGA,
• slab_thickness: thickness of this slab in Å.

For grain boundary models, the miller_shift.json file contains the following quantities:

• final_energy: the calculated DFT total energy of this structure in eV,
• sigma: the grain boundary excess energy in J m^-2,
• incar_parameters: the VASP, INCAR file used to relax used to relax the grain boundary model,
• relaxed_structures: the relaxed structure in the format of a JSON dictionary. This file can be imported by pymatgen,
• formula: chemical formula of this structure,
• bandgap: bandgap in eV of this structure using GGA.

Folder: CIF_final_structure

Folder CIF_final_structure contains the computed structures of slab models and grain boundaries in the Crystallographic Information File, also known as CIF.