├── .github └── workflows │ └── linter.yml ├── .gitignore ├── .travis.yml ├── CijUtil.py ├── Docs ├── HOWTO └── TODO ├── LICENSE ├── README ├── castep.py ├── concat_cij_latex.py ├── conftest.py ├── elastics.py ├── generate_strain.py ├── requirements.txt ├── rotCij.py ├── rotate_Albite.py ├── test-CijUtil.py └── tests ├── elastics_jadite_test.py ├── generate_strain_files ├── Input │ ├── jadeite_4_30_GPa.castep │ ├── jadeite_4_30_GPa.cell │ └── jadeite_4_30_GPa.param ├── Output │ ├── jadeite_4_30_GPa.castep │ ├── jadeite_4_30_GPa.cell │ ├── jadeite_4_30_GPa.cijdat │ ├── jadeite_4_30_GPa.param │ ├── jadeite_4_30_GPa_cij__1__1.cell │ ├── jadeite_4_30_GPa_cij__1__1.param │ ├── jadeite_4_30_GPa_cij__1__2.cell │ ├── jadeite_4_30_GPa_cij__1__2.param │ ├── jadeite_4_30_GPa_cij__1__3.cell │ ├── jadeite_4_30_GPa_cij__1__3.param │ ├── jadeite_4_30_GPa_cij__1__4.cell │ ├── jadeite_4_30_GPa_cij__1__4.param │ ├── jadeite_4_30_GPa_cij__1__5.cell │ ├── jadeite_4_30_GPa_cij__1__5.param │ ├── jadeite_4_30_GPa_cij__1__6.cell │ ├── jadeite_4_30_GPa_cij__1__6.param │ ├── jadeite_4_30_GPa_cij__2__1.cell │ ├── jadeite_4_30_GPa_cij__2__1.param │ ├── jadeite_4_30_GPa_cij__2__2.cell │ ├── jadeite_4_30_GPa_cij__2__2.param │ ├── jadeite_4_30_GPa_cij__2__3.cell │ ├── jadeite_4_30_GPa_cij__2__3.param │ ├── jadeite_4_30_GPa_cij__2__4.cell │ ├── jadeite_4_30_GPa_cij__2__4.param │ ├── jadeite_4_30_GPa_cij__2__5.cell │ ├── jadeite_4_30_GPa_cij__2__5.param │ ├── jadeite_4_30_GPa_cij__2__6.cell │ ├── jadeite_4_30_GPa_cij__2__6.param │ ├── jadeite_4_30_GPa_cij__3__1.cell │ ├── jadeite_4_30_GPa_cij__3__1.param │ ├── jadeite_4_30_GPa_cij__3__2.cell │ ├── jadeite_4_30_GPa_cij__3__2.param │ ├── jadeite_4_30_GPa_cij__3__3.cell │ ├── jadeite_4_30_GPa_cij__3__3.param │ ├── jadeite_4_30_GPa_cij__3__4.cell │ ├── jadeite_4_30_GPa_cij__3__4.param │ ├── jadeite_4_30_GPa_cij__3__5.cell │ ├── jadeite_4_30_GPa_cij__3__5.param │ ├── jadeite_4_30_GPa_cij__3__6.cell │ ├── jadeite_4_30_GPa_cij__3__6.param │ ├── jadeite_4_30_GPa_cij__4__1.cell │ ├── jadeite_4_30_GPa_cij__4__1.param │ ├── jadeite_4_30_GPa_cij__4__2.cell │ ├── jadeite_4_30_GPa_cij__4__2.param │ ├── jadeite_4_30_GPa_cij__4__3.cell │ ├── jadeite_4_30_GPa_cij__4__3.param │ ├── jadeite_4_30_GPa_cij__4__4.cell │ ├── jadeite_4_30_GPa_cij__4__4.param │ ├── jadeite_4_30_GPa_cij__4__5.cell │ ├── jadeite_4_30_GPa_cij__4__5.param │ ├── jadeite_4_30_GPa_cij__4__6.cell │ └── jadeite_4_30_GPa_cij__4__6.param └── README ├── generate_strain_test.py ├── jadite_files ├── README ├── jadeite_4_30_GPa.cijdat ├── jadeite_4_30_GPa_cij.txt_REFERENCE ├── jadeite_4_30_GPa_cij__1__1.castep ├── jadeite_4_30_GPa_cij__1__2.castep ├── jadeite_4_30_GPa_cij__1__3.castep ├── jadeite_4_30_GPa_cij__1__4.castep ├── jadeite_4_30_GPa_cij__1__5.castep ├── jadeite_4_30_GPa_cij__1__6.castep ├── jadeite_4_30_GPa_cij__2__1.castep ├── jadeite_4_30_GPa_cij__2__2.castep ├── jadeite_4_30_GPa_cij__2__3.castep ├── jadeite_4_30_GPa_cij__2__4.castep ├── 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