├── .gitignore ├── README.md └── notebooks ├── 1 - Structure Generation.ipynb ├── 2 - Phase and Electrochemical Stability.ipynb ├── 3 - Diffusivity and Ionic Conductivity.ipynb ├── CHGCAR.vasp ├── EntryWithCollCode418490.cif ├── Isosurface_800K_0.png ├── POTCAR.gz ├── diffusion_analyzer ├── 1000.json ├── 1200.json ├── 600.json └── 800.json ├── lpo_entries.json └── vasprun.xml.relax2.gz /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-Conductors/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-Conductors/HEAD/README.md -------------------------------------------------------------------------------- /notebooks/1 - 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