├── .gitignore ├── InterPhon ├── __init__.py ├── analysis │ ├── __init__.py │ ├── band.py │ ├── dos.py │ ├── mode.py │ └── thermal_properties.py ├── core │ ├── __init__.py │ ├── post_check.py │ ├── post_process.py │ ├── pre_check.py │ ├── pre_process.py │ ├── super_cell.py │ ├── tests │ │ ├── test_post_check.py │ │ ├── test_pre_check.py │ │ ├── test_super_cell.py │ │ └── test_unit_cell.py │ └── unit_cell.py ├── error │ ├── __init__.py │ └── error.py ├── inout │ ├── __init__.py │ ├── aims.py │ ├── espresso.py │ └── vasp.py ├── interphon.py └── util │ ├── __init__.py │ ├── atomic_weight.py │ ├── k_points.py │ ├── linear_tetrahedron_method.py │ ├── symmetry.py │ ├── tests │ ├── test_atomic_weight.py │ ├── test_k_points.py │ └── test_symmetry.py │ └── typing.py ├── LICENSE ├── README.md ├── docs ├── Makefile ├── make.bat └── source │ ├── analysis.rst │ ├── conf.py │ ├── core.rst │ ├── error.rst │ ├── how_to_cite.rst │ ├── images │ ├── Cu_111_band1.png │ ├── Cu_111_band2.png │ ├── Cu_111_band_dos.png │ ├── Cu_111_dos1.png │ ├── Cu_111_dos2.png │ ├── Cu_111_dos3.png │ ├── Cu_111_thermal_properties.png │ ├── Graphical_abstracts.png │ ├── InterPhon_architecture.png │ ├── InterPhon_workflow.png │ └── Representative_systems.png │ ├── index.rst │ ├── inout.rst │ ├── input_files.rst │ ├── installation.rst │ ├── introduction.rst │ ├── modules.rst │ ├── option_tags.rst │ ├── output_files.rst │ ├── post_process.rst │ ├── pre_process.rst │ ├── preparation.rst │ ├── tutorials.rst │ └── util.rst ├── example ├── 1_surface_InAs │ ├── 111A_In_vacancy │ │ ├── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ │ ├── FORCE-0001 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0002 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0003 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0004 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0005 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0006 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0007 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0008 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0009 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0010 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0011 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0012 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0013 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0014 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0015 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0016 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0017 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0018 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0019 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0020 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0021 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0022 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0023 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0024 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0025 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0026 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0027 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0028 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0029 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0030 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0031 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0032 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0033 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0034 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0035 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0036 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0037 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0038 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0039 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0040 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0041 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0042 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0043 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0044 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0045 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0046 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0047 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0048 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0049 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0050 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0051 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0052 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0053 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0054 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0055 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0056 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0057 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0058 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0059 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0060 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0061 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0062 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0063 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0064 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0065 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0066 │ │ │ │ │ ├── INCAR │ │ │ │ │ ├── KPOINTS │ │ │ │ │ ├── POSCAR │ │ │ │ │ └── vasprun.xml │ │ │ │ ├── KPOINTS_band │ │ │ │ ├── KPOINTS_dos │ │ │ │ ├── Option_file │ │ │ │ ├── POSCAR │ │ │ │ ├── SUPERCELL │ │ │ │ ├── post_process.yaml │ │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ │ ├── KPOINTS_band │ │ │ │ ├── KPOINTS_dos │ │ │ │ ├── Option_file │ │ │ │ ├── POSCAR │ │ │ │ ├── SUPERCELL │ │ │ │ ├── post_process.yaml │ │ │ │ └── pre_process.yaml │ │ └── FORCE_ENLARGE-111_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0037 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0038 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0039 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0040 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0041 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0042 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0043 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0044 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0045 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0046 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0047 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0048 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0049 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0050 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0051 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0052 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0053 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0054 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0055 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0056 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0057 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0058 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0059 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0060 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0061 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0062 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0063 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0064 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0065 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0066 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── 111B_In_vacancy │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0037 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0038 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0039 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0040 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0041 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0042 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0043 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0044 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0045 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0046 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0047 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0048 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0049 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0050 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0051 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0052 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0053 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0054 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0055 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0056 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0057 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0058 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0059 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0060 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0061 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0062 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0063 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0064 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0065 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0066 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── 111B_In_vacancy_minus_move │ │ └── FORCE_3Layer │ │ │ └── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0037 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0038 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0039 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0040 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0041 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0042 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0043 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0044 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0045 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0046 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0047 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0048 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0049 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0050 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0051 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0052 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0053 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0054 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0055 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0056 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0057 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0058 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0059 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0060 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0061 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0062 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0063 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0064 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0065 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0066 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ └── README.md ├── 2_adsorption_Cu_O │ ├── 111_adsorption_O_0.25ML_fcc │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0037 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0038 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0039 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0040 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0041 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0042 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0043 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0044 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0045 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0046 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0047 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0048 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0049 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0050 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0051 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0052 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0053 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0054 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0055 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0056 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0057 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0058 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0059 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0060 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0061 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0062 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0063 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0064 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0065 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0066 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0067 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0068 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0069 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0070 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0071 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0072 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0073 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0074 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0075 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0076 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0077 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0078 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── 111_adsorption_O_0.25ML_hcp │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0037 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0038 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0039 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0040 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0041 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0042 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0043 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0044 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0045 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0046 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0047 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0048 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0049 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0050 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0051 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0052 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0053 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0054 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0055 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0056 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0057 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0058 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0059 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0060 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0061 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0062 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0063 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0064 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0065 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0066 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0067 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0068 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0069 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0070 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0071 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0072 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0073 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0074 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0075 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0076 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0077 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0078 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── 111_pristine │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ └── README.md ├── 3_interface_Si_GaAs │ ├── README.md │ ├── interface_111_type1_A-polar │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── interface_111_type1_B-polar │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ ├── interface_111_type2_A-polar │ │ └── FORCE_3Layer │ │ │ ├── Symmetry_OFF │ │ │ ├── FORCE-0001 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0013 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0014 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0015 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0016 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0017 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0018 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0019 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0020 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0021 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0022 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0023 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0024 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0025 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0026 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0027 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0028 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0029 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0030 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0031 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0032 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0033 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0034 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0035 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0036 │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ │ │ └── Symmetry_ON │ │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ │ ├── KPOINTS_band │ │ │ ├── KPOINTS_dos │ │ │ ├── Option_file │ │ │ ├── POSCAR │ │ │ ├── SUPERCELL │ │ │ ├── post_process.yaml │ │ │ └── pre_process.yaml │ └── interface_111_type2_B-polar │ │ └── FORCE_3Layer │ │ ├── Symmetry_OFF │ │ ├── FORCE-0001 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0002 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0003 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0004 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0005 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0006 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0007 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0008 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0009 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0010 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0011 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0012 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0013 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0014 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0015 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0016 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0017 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0018 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0019 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0020 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0021 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0022 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0023 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0024 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0025 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0026 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0027 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0028 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0029 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0030 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0031 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0032 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0033 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0034 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0035 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── FORCE-0036 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── vasprun.xml │ │ ├── KPOINTS_band │ │ ├── KPOINTS_dos │ │ ├── Option_file │ │ ├── POSCAR │ │ ├── SUPERCELL │ │ ├── post_process.yaml │ │ └── pre_process.yaml │ │ └── Symmetry_ON │ │ ├── FORCE-0001 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0002 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0003 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0004 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0005 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── FORCE-0006 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasprun.xml │ │ ├── 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