├── .coveragerc ├── .gitignore ├── .travis.yml ├── LICENSE.txt ├── MANIFEST.in ├── README.md ├── config.yaml ├── docs ├── build │ ├── .buildinfo │ ├── .doctrees │ │ ├── about.doctree │ │ ├── electronic_structure.doctree │ │ ├── electronic_structure_tutorial.doctree │ │ ├── environment.pickle │ │ ├── examples.doctree │ │ ├── friction.doctree │ │ ├── friction_tutorial.doctree │ │ ├── index.doctree │ │ ├── intercalation.doctree │ │ ├── intercalation_tutorial.doctree │ │ ├── magnetism_tutorial.doctree │ │ ├── pourbaix.doctree │ │ ├── pourbaix_tutorial.doctree │ │ ├── stability.doctree │ │ ├── stability_tutorial.doctree │ │ ├── support.doctree │ │ └── utils.doctree │ ├── .nojekyll │ ├── _images │ │ └── twod_materials_logo.png │ ├── _modules │ │ ├── index.html │ │ └── twod_materials │ │ │ ├── electronic_structure │ │ │ ├── analysis.html │ │ │ └── startup.html │ │ │ ├── friction │ │ │ ├── analysis.html │ │ │ └── startup.html │ │ │ ├── intercalation │ │ │ ├── analysis.html │ │ │ └── startup.html │ │ │ ├── pourbaix │ │ │ └── analysis.html │ │ │ ├── stability │ │ │ ├── analysis.html │ │ │ └── startup.html │ │ │ └── utils.html │ ├── _sources │ │ ├── about.rst.txt │ │ ├── electronic_structure.rst.txt │ │ ├── electronic_structure_tutorial.rst.txt │ │ ├── examples.rst.txt │ │ ├── friction.rst.txt │ │ ├── friction_tutorial.rst.txt │ │ ├── index.rst.txt │ │ ├── intercalation.rst.txt │ │ ├── intercalation_tutorial.rst.txt │ │ ├── magnetism_tutorial.rst.txt │ │ ├── pourbaix.rst.txt │ │ ├── pourbaix_tutorial.rst.txt │ │ ├── stability.rst.txt │ │ ├── stability_tutorial.rst.txt │ │ ├── support.rst.txt │ │ └── utils.rst.txt │ ├── _static │ │ ├── ajax-loader.gif │ │ ├── alabaster.css │ │ ├── basic.css │ │ ├── comment-bright.png │ │ ├── comment-close.png │ │ ├── comment.png │ │ ├── custom.css │ │ ├── doctools.js │ │ ├── down-pressed.png │ │ ├── down.png │ │ ├── file.png │ │ ├── jquery-3.1.0.js │ │ ├── jquery.js │ │ ├── minus.png │ │ ├── plus.png │ │ ├── pygments.css │ │ ├── searchtools.js │ │ ├── twod_materials_logo.png │ │ ├── underscore-1.3.1.js │ │ ├── underscore.js │ │ ├── up-pressed.png │ │ ├── up.png │ │ └── websupport.js │ ├── about.html │ ├── doctrees │ │ ├── about.doctree │ │ ├── electronic_structure.doctree │ │ ├── electronic_structure_tutorial.doctree │ │ ├── environment.pickle │ │ ├── examples.doctree │ │ ├── friction.doctree │ │ ├── friction_tutorial.doctree │ │ ├── index.doctree │ │ ├── intercalation.doctree │ │ ├── intercalation_tutorial.doctree │ │ ├── magnetism_tutorial.doctree │ │ ├── pourbaix.doctree │ │ ├── pourbaix_tutorial.doctree │ │ ├── stability.doctree │ │ ├── stability_tutorial.doctree │ │ ├── support.doctree │ │ └── utils.doctree │ ├── electronic_structure.html │ ├── electronic_structure_tutorial.html │ ├── examples.html │ ├── friction.html │ ├── friction_tutorial.html │ ├── genindex.html │ ├── html │ │ ├── .buildinfo │ │ ├── .nojekyll │ │ ├── _images │ │ │ └── twod_materials_logo.png │ │ ├── _modules │ │ │ ├── index.html │ │ │ └── twod_materials │ │ │ │ ├── electronic_structure │ │ │ │ ├── analysis.html │ │ │ │ └── startup.html │ │ │ │ ├── friction │ │ │ │ ├── analysis.html │ │ │ │ └── startup.html │ │ │ │ ├── intercalation │ │ │ │ ├── analysis.html │ │ │ │ └── startup.html │ │ │ │ ├── pourbaix │ │ │ │ └── analysis.html │ │ │ │ ├── stability │ │ │ │ ├── analysis.html │ │ │ │ └── startup.html │ │ │ │ └── utils.html │ │ ├── _sources │ │ │ ├── about.rst.txt │ │ │ ├── electronic_structure.rst.txt │ │ │ ├── electronic_structure_tutorial.rst.txt │ │ │ ├── examples.rst.txt │ │ │ ├── friction.rst.txt │ │ │ ├── friction_tutorial.rst.txt │ │ │ ├── index.rst.txt │ │ │ ├── intercalation.rst.txt │ │ │ ├── intercalation_tutorial.rst.txt │ │ │ ├── magnetism_tutorial.rst.txt │ │ │ ├── pourbaix.rst.txt │ │ │ ├── pourbaix_tutorial.rst.txt │ │ │ ├── stability.rst.txt │ │ │ ├── stability_tutorial.rst.txt │ │ │ ├── support.rst.txt │ │ │ └── utils.rst.txt │ │ ├── _static │ │ │ ├── ajax-loader.gif │ │ │ ├── alabaster.css │ │ │ ├── basic.css │ │ │ ├── comment-bright.png │ │ │ ├── comment-close.png │ │ │ ├── comment.png │ │ │ ├── custom.css │ │ │ ├── doctools.js │ │ │ ├── down-pressed.png │ │ │ ├── down.png │ │ │ ├── file.png │ │ │ ├── jquery-3.1.0.js │ │ │ ├── jquery.js │ │ │ ├── minus.png │ │ │ ├── plus.png │ │ │ ├── pygments.css │ │ │ ├── searchtools.js │ │ │ ├── twod_materials_logo.png │ │ │ ├── underscore-1.3.1.js │ │ │ ├── underscore.js │ │ │ ├── up-pressed.png │ │ │ ├── up.png │ │ │ └── websupport.js │ │ ├── about.html │ │ ├── electronic_structure.html │ │ ├── electronic_structure_tutorial.html │ │ ├── examples.html │ │ ├── friction.html │ │ ├── friction_tutorial.html │ │ ├── genindex.html │ │ ├── index.html │ │ ├── intercalation.html │ │ ├── intercalation_tutorial.html │ │ ├── magnetism_tutorial.html │ │ ├── objects.inv │ │ ├── pourbaix.html │ │ ├── pourbaix_tutorial.html │ │ ├── py-modindex.html │ │ ├── search.html │ │ ├── searchindex.js │ │ ├── stability.html │ │ ├── stability_tutorial.html │ │ ├── support.html │ │ └── utils.html │ ├── index.html │ ├── intercalation.html │ ├── intercalation_tutorial.html │ ├── magnetism_tutorial.html │ ├── objects.inv │ ├── pourbaix.html │ ├── pourbaix_tutorial.html │ ├── py-modindex.html │ ├── search.html │ ├── searchindex.js │ ├── stability.html │ ├── stability_tutorial.html │ ├── support.html │ └── utils.html ├── buildhtml │ ├── .buildinfo │ ├── .doctrees │ │ ├── about.doctree │ │ ├── electronic_structure.doctree │ │ ├── electronic_structure_tutorial.doctree │ │ ├── environment.pickle │ │ ├── examples.doctree │ │ ├── friction.doctree │ │ ├── friction_tutorial.doctree │ │ ├── index.doctree │ │ ├── intercalation.doctree │ │ ├── intercalation_tutorial.doctree │ │ ├── magnetism_tutorial.doctree │ │ ├── pourbaix.doctree │ │ ├── pourbaix_tutorial.doctree │ │ ├── stability.doctree │ │ ├── stability_tutorial.doctree │ │ ├── support.doctree │ │ └── utils.doctree │ ├── .nojekyll │ ├── _images │ │ └── twod_materials_logo.png │ ├── _modules │ │ ├── index.html │ │ └── twod_materials │ │ │ ├── electronic_structure │ │ │ ├── analysis.html │ │ │ └── startup.html │ │ │ ├── friction │ │ │ ├── analysis.html │ │ │ └── startup.html │ │ │ ├── intercalation │ │ │ ├── analysis.html │ │ │ └── startup.html │ │ │ ├── pourbaix │ │ │ └── analysis.html │ │ │ ├── stability │ │ │ ├── analysis.html │ │ │ └── startup.html │ │ │ └── utils.html │ ├── _sources │ │ ├── about.rst.txt │ │ ├── electronic_structure.rst.txt │ │ ├── electronic_structure_tutorial.rst.txt │ │ ├── examples.rst.txt │ │ ├── friction.rst.txt │ │ ├── friction_tutorial.rst.txt │ │ ├── index.rst.txt │ │ ├── intercalation.rst.txt │ │ ├── intercalation_tutorial.rst.txt │ │ ├── magnetism_tutorial.rst.txt │ │ ├── pourbaix.rst.txt │ │ ├── pourbaix_tutorial.rst.txt │ │ ├── stability.rst.txt │ │ ├── stability_tutorial.rst.txt │ │ ├── support.rst.txt │ │ └── utils.rst.txt │ ├── _static │ │ ├── ajax-loader.gif │ │ ├── alabaster.css │ │ ├── basic.css │ │ ├── comment-bright.png │ │ ├── comment-close.png │ │ ├── comment.png │ │ ├── custom.css │ │ ├── doctools.js │ │ ├── down-pressed.png │ │ ├── down.png │ │ ├── file.png │ │ ├── jquery-3.1.0.js │ │ ├── jquery.js │ │ ├── minus.png │ │ ├── plus.png │ │ ├── pygments.css │ │ ├── searchtools.js │ │ ├── twod_materials_logo.png │ │ ├── underscore-1.3.1.js │ │ ├── underscore.js │ │ ├── up-pressed.png │ │ ├── up.png │ │ └── websupport.js │ ├── about.html │ ├── electronic_structure.html │ ├── electronic_structure_tutorial.html │ ├── examples.html │ ├── friction.html │ ├── friction_tutorial.html │ ├── genindex.html │ ├── index.html │ ├── intercalation.html │ ├── intercalation_tutorial.html │ ├── magnetism_tutorial.html │ ├── objects.inv │ ├── pourbaix.html │ ├── pourbaix_tutorial.html │ ├── py-modindex.html │ ├── search.html │ ├── searchindex.js │ ├── stability.html │ ├── stability_tutorial.html │ ├── support.html │ └── utils.html └── source │ ├── _static │ ├── ajax-loader.gif │ ├── alabaster.css │ ├── basic.css │ ├── comment-bright.png │ ├── comment-close.png │ ├── comment.png │ ├── custom.css │ ├── doctools.js │ ├── down-pressed.png │ ├── down.png │ ├── file.png │ ├── jquery-3.1.0.js │ ├── jquery.js │ ├── minus.png │ ├── plus.png │ ├── pygments.css │ ├── searchtools.js │ ├── twod_materials_logo.png │ ├── underscore-1.3.1.js │ ├── underscore.js │ ├── up-pressed.png │ ├── up.png │ └── websupport.js │ ├── about.rst │ ├── conf.py │ ├── electronic_structure.rst │ ├── electronic_structure_tutorial.rst │ ├── examples.rst │ ├── friction.rst │ ├── friction_tutorial.rst │ ├── index.rst │ ├── intercalation.rst │ ├── intercalation_tutorial.rst │ ├── magnetism_tutorial.rst │ ├── pourbaix.rst │ ├── pourbaix_tutorial.rst │ ├── stability.rst │ ├── stability_tutorial.rst │ ├── support.rst │ ├── twod_materials_logo.png │ └── utils.rst ├── examples ├── gamma_surface.py ├── pbe_bandstructure.py └── thermodynamic_stability.py ├── requirements.txt ├── setup.cfg ├── setup.py └── twod_materials ├── __init__.py ├── electronic_structure ├── __init__.py ├── analysis.py ├── startup.py └── tests │ ├── FeCl2 │ └── vasprun.xml │ ├── MoS2 │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── IBZKPT │ ├── INCAR │ ├── KPOINTS │ ├── LOCPOT │ ├── POSCAR │ └── vasprun.xml │ ├── band_structure_control │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── INCAR │ ├── KPOINTS │ ├── LOCPOT │ ├── POSCAR │ ├── PROCAR │ └── vasprun.xml │ └── test_electronic_structure.py ├── friction ├── __init__.py ├── analysis.py ├── startup.py └── tests │ ├── MoS2 │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── IBZKPT │ ├── INCAR │ ├── KPOINTS │ ├── LOCPOT │ ├── POSCAR │ └── vasprun.xml │ ├── MoS2_with_lateral │ ├── AECCAR0 │ ├── AECCAR1 │ ├── AECCAR2 │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── IBZKPT │ ├── INCAR │ ├── KPOINTS │ ├── OSZICAR │ ├── OUTCAR │ ├── PCDAT │ ├── POSCAR │ ├── REPORT │ ├── XDATCAR │ ├── friction │ │ └── lateral │ │ │ ├── 0x0 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 0x1 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 0x2 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 0x3 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 0x4 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 0x5 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 0x6 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 1x0 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 1x1 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 1x2 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 1x3 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 1x4 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 1x5 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 1x6 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 2x0 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 2x1 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 2x2 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 2x3 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 2x4 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 2x5 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 2x6 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 3x0 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 3x1 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 3x2 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 3x3 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 3x4 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 3x5 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 3x6 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 4x0 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 4x1 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 4x2 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 4x3 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 4x4 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 4x5 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 4x6 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 5x0 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 5x1 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 5x2 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 5x3 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 5x4 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 5x5 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 5x6 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 6x0 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 6x1 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 6x2 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 6x3 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 6x4 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 6x5 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── 6x6 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── POSCAR │ │ │ └── gamma_surface.pdf │ ├── job.log │ ├── runjob │ └── vasprun.xml │ ├── MoS2_with_lateral_and_normal │ ├── AECCAR0 │ ├── AECCAR1 │ ├── AECCAR2 │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── IBZKPT │ ├── INCAR │ ├── KPOINTS │ ├── OSZICAR │ ├── OUTCAR │ ├── PCDAT │ ├── POSCAR │ ├── REPORT │ ├── XDATCAR │ ├── friction │ │ ├── lateral │ │ │ ├── 0x0 │ │ │ │ └── vasprun.xml │ │ │ ├── 0x1 │ │ │ │ └── vasprun.xml │ │ │ ├── 0x2 │ │ │ │ └── vasprun.xml │ │ │ ├── 0x3 │ │ │ │ └── vasprun.xml │ │ │ ├── 0x4 │ │ │ │ └── vasprun.xml │ │ │ ├── 0x5 │ │ │ │ └── vasprun.xml │ │ │ ├── 0x6 │ │ │ │ └── vasprun.xml │ │ │ ├── 1x0 │ │ │ │ └── vasprun.xml │ │ │ ├── 1x1 │ │ │ │ └── vasprun.xml │ │ │ ├── 1x2 │ │ │ │ └── vasprun.xml │ │ │ ├── 1x3 │ │ │ │ └── vasprun.xml │ │ │ ├── 1x4 │ │ │ │ └── vasprun.xml │ │ │ ├── 1x5 │ │ │ │ └── vasprun.xml │ │ │ ├── 1x6 │ │ │ │ └── vasprun.xml │ │ │ ├── 2x0 │ │ │ │ └── vasprun.xml │ │ │ ├── 2x1 │ │ │ │ └── vasprun.xml │ │ │ ├── 2x2 │ │ │ │ └── vasprun.xml │ │ │ ├── 2x3 │ │ │ │ └── vasprun.xml │ │ │ ├── 2x4 │ │ │ │ └── vasprun.xml │ │ │ ├── 2x5 │ │ │ │ └── vasprun.xml │ │ │ ├── 2x6 │ │ │ │ └── vasprun.xml │ │ │ ├── 3x0 │ │ │ │ └── vasprun.xml │ │ │ ├── 3x1 │ │ │ │ └── vasprun.xml │ │ │ ├── 3x2 │ │ │ │ └── vasprun.xml │ │ │ ├── 3x3 │ │ │ │ └── vasprun.xml │ │ │ ├── 3x4 │ │ │ │ └── vasprun.xml │ │ │ ├── 3x5 │ │ │ │ └── vasprun.xml │ │ │ ├── 3x6 │ │ │ │ └── vasprun.xml │ │ │ ├── 4x0 │ │ │ │ └── vasprun.xml │ │ │ ├── 4x1 │ │ │ │ └── vasprun.xml │ │ │ ├── 4x2 │ │ │ │ └── vasprun.xml │ │ │ ├── 4x3 │ │ │ │ └── vasprun.xml │ │ │ ├── 4x4 │ │ │ │ └── vasprun.xml │ │ │ ├── 4x5 │ │ │ │ └── vasprun.xml │ │ │ ├── 4x6 │ │ │ │ └── vasprun.xml │ │ │ ├── 5x0 │ │ │ │ └── vasprun.xml │ │ │ ├── 5x1 │ │ │ │ └── vasprun.xml │ │ │ ├── 5x2 │ │ │ │ └── vasprun.xml │ │ │ ├── 5x3 │ │ │ │ └── vasprun.xml │ │ │ ├── 5x4 │ │ │ │ └── vasprun.xml │ │ │ ├── 5x5 │ │ │ │ └── vasprun.xml │ │ │ ├── 5x6 │ │ │ │ └── vasprun.xml │ │ │ ├── 6x0 │ │ │ │ └── vasprun.xml │ │ │ ├── 6x1 │ │ │ │ └── vasprun.xml │ │ │ ├── 6x2 │ │ │ │ └── vasprun.xml │ │ │ ├── 6x3 │ │ │ │ └── vasprun.xml │ │ │ ├── 6x4 │ │ │ │ └── vasprun.xml │ │ │ ├── 6x5 │ │ │ │ └── vasprun.xml │ │ │ ├── 6x6 │ │ │ │ └── vasprun.xml │ │ │ ├── POSCAR │ │ │ └── gamma_surface.pdf │ │ └── normal │ │ │ ├── 1.5 │ │ │ ├── 0x0 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ └── 2x5 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── 1.75 │ │ │ ├── 0x0 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ └── 2x5 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── 2.0 │ │ │ ├── 0x0 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ └── 2x5 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── 2.25 │ │ │ ├── 0x0 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ └── 2x5 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── 2.5 │ │ │ ├── 0x0 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ └── 2x5 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── 2.75 │ │ │ ├── 0x0 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ └── 2x5 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── 3.0 │ │ │ ├── 0x0 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ └── 2x5 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── 3.25 │ │ │ ├── 0x0 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ └── 2x5 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── 3.5 │ │ │ ├── 0x0 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ └── 2x5 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── 3.75 │ │ │ ├── 0x0 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ └── 2x5 │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ └── 4.0 │ │ │ ├── 0x0 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ └── 2x5 │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ ├── job.log │ ├── runjob │ └── vasprun.xml │ └── test_friction.py ├── intercalation ├── __init__.py ├── analysis.py ├── startup.py └── tests │ └── test_intercalation.py ├── magnetism ├── __init__.py ├── analysis.py └── startup.py ├── potcar_symbols.yaml ├── pourbaix ├── __init__.py ├── analysis.py ├── end_members.yaml ├── ion_colors.yaml ├── ions.yaml └── startup.py ├── stability ├── __init__.py ├── analysis.py ├── startup.py └── tests │ ├── BiTeCl │ ├── POSCAR │ └── vasprun.xml │ ├── BiTeCl_control │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── POTCAR │ └── vdw_kernel.bindat │ ├── circle_mesh_KPOINTS │ ├── competing_phases │ └── BiTeCl │ │ ├── POSCAR │ │ └── vasprun.xml │ └── test_stability.py ├── test_utils.py └── utils.py /.coveragerc: 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