├── .gitattributes ├── .github └── workflows │ ├── install.yml │ └── pythonpackage.yml ├── .gitignore ├── AUTHORS.rst ├── FileStructure.txt ├── INPUT ├── LICENSE ├── README ├── README.md ├── STRAINMODE ├── docs ├── API.rst ├── Elastic3rd_LOGO.png ├── FAQ.rst ├── GetStart.rst ├── Introduction.rst ├── Makefile ├── Output-FileStructure.png ├── Si-CASTEP-FITTING-SM1.png ├── Theory.rst ├── authors.rst ├── conf.py ├── contributing.rst ├── elastic3rd-manual-readthedocs.pdf ├── examples.rst ├── index.rst ├── installation.rst ├── make.bat └── readme.rst ├── example ├── C │ ├── CASTEP │ │ ├── C.cell │ │ ├── C.param │ │ ├── INPUT │ │ ├── README │ │ ├── Result.txt │ │ └── runElastic3rd.py │ └── VASP │ │ ├── INCAR │ │ ├── INPUT │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── README │ │ ├── Results.txt │ │ └── runElastic3rd.py ├── EEnergy.txt ├── Elastic3rdPost.py ├── INPUT ├── Mg │ ├── INPUT │ ├── Mg.cell │ ├── Mg.param │ ├── README │ ├── Result.txt │ └── runElastic3rd.py ├── STRAINMODE ├── Si.cell ├── Si.param ├── Si │ ├── CASTEP │ │ ├── INPUT │ │ ├── README │ │ ├── Result.txt │ │ ├── Si.cell │ │ ├── Si.param │ │ ├── Si │ │ │ ├── EEnergy.txt │ │ │ ├── INPUT │ │ │ ├── Mode0 │ │ │ │ ├── Energy_Mode.txt │ │ │ │ ├── Si.castep │ │ │ │ ├── Si.cell │ │ │ │ └── Si.param │ │ │ ├── Mode1 │ │ │ │ ├── Energy_Mode.txt │ │ │ │ ├── Strain-2.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-4.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-6.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-8.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain2.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain4.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain6.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ └── Strain8.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ ├── Mode2 │ │ │ │ ├── Energy_Mode.txt │ │ │ │ ├── Strain-2.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-4.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-6.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-8.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain2.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain4.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain6.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ └── Strain8.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ ├── Mode3 │ │ │ │ ├── Energy_Mode.txt │ │ │ │ ├── Strain-2.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-4.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-6.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-8.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain2.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain4.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain6.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ └── Strain8.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ ├── Mode4 │ │ │ │ ├── Energy_Mode.txt │ │ │ │ ├── Strain-2.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-4.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-6.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-8.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain2.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain4.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain6.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ └── Strain8.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ ├── Mode5 │ │ │ │ ├── Energy_Mode.txt │ │ │ │ ├── Strain-2.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-4.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-6.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain-8.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain2.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain4.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ ├── Strain6.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ │ └── Strain8.0 │ │ │ │ │ ├── Energy_Strain.txt │ │ │ │ │ ├── Si.castep │ │ │ │ │ ├── Si.cell │ │ │ │ │ └── Si.param │ │ │ └── Mode6 │ │ │ │ ├── Energy_Mode.txt │ │ │ │ ├── Strain-2.0 │ │ │ │ ├── Energy_Strain.txt │ │ │ │ ├── Si.castep │ │ │ │ ├── Si.cell │ │ │ │ └── Si.param │ │ │ │ ├── Strain-4.0 │ │ │ │ ├── Energy_Strain.txt │ │ │ │ ├── Si.castep │ │ │ │ ├── Si.cell │ │ │ │ └── Si.param │ │ │ │ ├── Strain-6.0 │ │ │ │ ├── Energy_Strain.txt │ │ │ │ ├── Si.castep │ │ │ │ ├── Si.cell │ │ │ │ └── Si.param │ │ │ │ ├── Strain-8.0 │ │ │ │ ├── Energy_Strain.txt │ │ │ │ ├── Si.castep │ │ │ │ ├── Si.cell │ │ │ │ └── Si.param │ │ │ │ ├── Strain2.0 │ │ │ │ ├── Energy_Strain.txt │ │ │ │ ├── Si.castep │ │ │ │ ├── Si.cell │ │ │ │ └── Si.param │ │ │ │ ├── Strain4.0 │ │ │ │ ├── Energy_Strain.txt │ │ │ │ ├── Si.castep │ │ │ │ ├── Si.cell │ │ │ │ └── Si.param │ │ │ │ ├── Strain6.0 │ │ │ │ ├── Energy_Strain.txt │ │ │ │ ├── Si.castep │ │ │ │ ├── Si.cell │ │ │ │ └── Si.param │ │ │ │ └── Strain8.0 │ │ │ │ ├── Energy_Strain.txt │ │ │ │ ├── Si.castep │ │ │ │ ├── Si.cell │ │ │ │ └── Si.param │ │ ├── runElastic3rd.py │ │ └── test.py │ └── VASP │ │ ├── INCAR │ │ ├── INPUT │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── README │ │ ├── Results.txt │ │ └── runElastic3rd.py └── runElastic3rd.py ├── requirements.txt ├── setup.py ├── src ├── elastic3rd │ ├── __init__.py │ ├── crystal │ │ ├── __init__.py │ │ ├── deform.py │ │ └── lattice.py │ ├── elastic.py │ ├── energy │ │ ├── __init__.py │ │ ├── castep.py │ │ ├── energyrun │ │ ├── glue.py │ │ └── vasp.py │ ├── esutils.py │ ├── post │ │ ├── __init__.py │ │ ├── esfit.py │ │ └── post.py │ ├── scripts │ │ ├── __init__.py │ │ └── run_elastic3rd.py │ 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