Preview

bjmorgan-data_F-TiO2_intercalation_anions-4a5b672
- .circleci
  - config.yml
    
    1.4 kB
- .gitignore
  
  87 Bytes
- .zenodo.json
  
  1.1 kB
- LICENSE
  
  1.1 kB
- README.md
  
  3.5 kB
- analysis
  - defect_configurations.ipynb
    
    70.2 kB
  - figure_formatting.py
    
    2.3 kB
  - figures
    - V_Ti+2OH_eq+2OH_ax.pdf
      
      281.3 kB
    - V_Ti+2OH_eq+2OH_ax.png
      
      123.5 kB
  - intercalation_energies.ipynb
    
    353.0 kB
- data
  - README.md
    
    391 Bytes
  - anion_location_test_data.yaml
    
    7.3 kB
  - elemental_reference.yaml
    
    1.8 kB
  - stoichiometric_anatase.yaml
    
    8.3 kB
  - vacancy_intercalation.yaml
    
    20.1 kB
- figures
  - Al_intercalation_energies.pdf
    
    316.9 kB
  - Ca_intercalation_energies.pdf
    
    316.8 kB
  - F_O_configuration_energies.pdf
    
    316.7 kB
  - F_TiO2_intercalation_energies.pdf
    
    150.3 kB
  - Li_intercalation_energies.pdf
    
    316.9 kB
  - Mg_intercalation_energies.pdf
    
    316.9 kB
  - Na_intercalation_energies.pdf
    
    316.8 kB
  - OH_O_configuration_energies.pdf
    
    316.7 kB
- requirements.txt
  
  68 Bytes
- tests
  - README.md
    
    462 Bytes
  - __init__.py
    
    0 Bytes
  - test_analysis_notebooks.py
    
    905 Bytes