bjmorgan/data_F-TiO2_intercalation_anions-v1.1.zip
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