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diff --git a/CHANGELOG.rst b/CHANGELOG.rst
diff --git a/CITATIONS.md b/CITATIONS.md
diff --git a/LICENSE b/LICENSE
diff --git a/MANIFEST.in b/MANIFEST.in
diff --git a/README.md b/README.md
@@ -127,8 +127,9 @@ Automatic testing is run on the master and develop branches using Github Actions
 `ShakeNBreak` has benefitted from feedback from many members of the Walsh and Scanlon research groups who have used / are using it in their work, including Adair Nicolson, Xinwei Wang, Katarina Brlec, Joe Willis, Zhenzhu Li, Jiayi Cen, Lavan Ganeshkumar, Daniel Sykes, Luisa Herring-Rodriguez, Alex Squires, Sabrine Hachmioune and Chris Savory.
 
 ## Studies using `ShakeNBreak`
-We'll add papers that use `ShakeNBreak` to this list as they come out!
-
+<!-- Wenzhen, Xinwei papers -->
+- I. Mosquera-Lois et al. [_arXiv_](https://doi.org/10.48550/arXiv.2401.12127) 2024
+- K. Li et al. [_ChemRxiv_](https://chemrxiv.org/engage/chemrxiv/article-details/65846b8366c1381729bc5f23) 2023
 - X. Wang et al. [_Physical Review B_](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.108.134102) 2023
 - Y. Kumagai, S. R. Kavanagh et al [_PRX Energy_](http://dx.doi.org/10.1103/PRXEnergy.2.043002) 2023
 - J. Willis, K. B. Spooner, D. O. Scanlon. [_Applied Physics Letters_](https://doi.org/10.1063/5.0170552) 2023
@@ -142,9 +143,7 @@ We'll add papers that use `ShakeNBreak` to this list as they come out!
 - C. J. Krajewska et al. [_Chemical Science_](https://doi.org/10.1039/D1SC03775G) 2021  (early version)
 - (News & Views): A. Mannodi-Kanakkithodi [_Nature Physics_](https://doi.org/10.1038/s41567-023-02049-9) 2023 ([Free-to-read link](https://t.co/EetpnRgjzh))
 
-
 <!-- Se -->
-<!-- Ke Sb2O5 -->
 <!-- Oba book -->
 <!-- BiOI -->
 <!-- Kumagai collab paper -->

diff --git a/SnB_input_files/castep.param b/SnB_input_files/castep.param
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diff --git a/docs/Analysis.rst b/docs/Analysis.rst
diff --git a/docs/Code_Compatibility.rst b/docs/Code_Compatibility.rst
diff --git a/docs/Contributing.rst b/docs/Contributing.rst
diff --git a/docs/Generation.rst b/docs/Generation.rst
diff --git a/docs/Installation.rst b/docs/Installation.rst
diff --git a/docs/Makefile b/docs/Makefile
diff --git a/docs/ShakeNBreak_Example_Workflow.ipynb b/docs/ShakeNBreak_Example_Workflow.ipynb
diff --git a/docs/Tips.rst b/docs/Tips.rst
diff --git a/docs/Tutorials.rst b/docs/Tutorials.rst
diff --git a/docs/changelog_link.rst b/docs/changelog_link.rst
diff --git a/docs/conf.py b/docs/conf.py
diff --git a/docs/distortion_metadata.json b/docs/distortion_metadata.json
diff --git a/docs/docs_requirements.txt b/docs/docs_requirements.txt
diff --git a/docs/figures/Figure_joss.png b/docs/figures/Figure_joss.png
diff --git a/docs/index.rst b/docs/index.rst
@@ -209,10 +209,10 @@ Automatic testing is run on the master and develop branches using Github Actions
 run tests and add new tests for any new features whenever submitting pull requests.
 
 Studies using ``ShakeNBreak``
-========================
-
-We'll add papers that use `ShakeNBreak` to this list as they come out!
+=============================
 
+- I\. Mosquera-Lois et al. `arXiv <https://doi.org/10.48550/arXiv.2401.12127>`_ 2024
+- K\. Li et al. `ChemRxiv <https://chemrxiv.org/engage/chemrxiv/article-details/65846b8366c1381729bc5f23>`_ 2024
 - X\. Wang et al. `Physical Review B <https://journals.aps.org/prb/abstract/10.1103/PhysRevB.108.134102>`_ 2023
 - Y\. Kumagai, S. R. Kavanagh et al. `PRX Energy <http://dx.doi.org/10.1103/PRXEnergy.2.043002>`__ 2023
 - J\. Willis, K. B. Spooner, D. O. Scanlon. `Applied Physics Letters <https://doi.org/10.1063/5.0170552>`__ 2023
@@ -227,6 +227,7 @@ We'll add papers that use `ShakeNBreak` to this list as they come out!
 - (News & Views): A. Mannodi-Kanakkithodi `Nature Physics`_ 2023 (`Free-to-read link <https://t.co/EetpnRgjzh>`__)
 
 .. Se
+.. Xinwei, Wenzhen early 2024 papers
 .. Oba book
 .. BiOI
 .. Kumagai collab paper

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diff --git a/tests/data/remote_baseline_plots/vac_1_Cd_0_include_site_info_in_name.png b/tests/data/remote_baseline_plots/vac_1_Cd_0_include_site_info_in_name.png
diff --git a/tests/data/remote_baseline_plots/vac_1_Cd_0_max_dist.png b/tests/data/remote_baseline_plots/vac_1_Cd_0_max_dist.png
diff --git a/tests/data/remote_baseline_plots/vac_1_Cd_0_maxdist_title_linecolor_label.png b/tests/data/remote_baseline_plots/vac_1_Cd_0_maxdist_title_linecolor_label.png
diff --git a/tests/data/remote_baseline_plots/vac_1_Cd_0_not_enough_markers.png b/tests/data/remote_baseline_plots/vac_1_Cd_0_not_enough_markers.png
diff --git a/tests/data/remote_baseline_plots/vac_1_Cd_0_notitle-failed-diff.png b/tests/data/remote_baseline_plots/vac_1_Cd_0_notitle-failed-diff.png
diff --git a/tests/data/remote_baseline_plots/vac_1_Cd_0_notitle.png b/tests/data/remote_baseline_plots/vac_1_Cd_0_notitle.png
diff --git a/tests/data/remote_baseline_plots/vac_1_Cd_0_other_charge_states.png b/tests/data/remote_baseline_plots/vac_1_Cd_0_other_charge_states.png
diff --git a/tests/data/remote_baseline_plots/vac_1_Cd_0_plot_defect_add_colorbar_max_dist.png b/tests/data/remote_baseline_plots/vac_1_Cd_0_plot_defect_add_colorbar_max_dist.png
diff --git a/tests/data/remote_baseline_plots/vac_1_Cd_0_plot_defect_with_unrecognised_name.png b/tests/data/remote_baseline_plots/vac_1_Cd_0_plot_defect_with_unrecognised_name.png
diff --git a/tests/data/remote_baseline_plots/vac_1_Cd_0_plot_defect_without_colorbar.png b/tests/data/remote_baseline_plots/vac_1_Cd_0_plot_defect_without_colorbar.png
diff --git a/...s/data/remote_baseline_plots/vac_1_Cd_0_plot_defect_without_title_units_meV.png b/...s/data/remote_baseline_plots/vac_1_Cd_0_plot_defect_without_title_units_meV.png
diff --git a/tests/data/remote_baseline_plots/vac_1_Cd_0_unparsed_disp.png b/tests/data/remote_baseline_plots/vac_1_Cd_0_unparsed_disp.png
diff --git a/tests/data/vasp/CdSeTe_v_Cd.POSCAR b/tests/data/vasp/CdSeTe_v_Cd.POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_Bulk_Conventional_POSCAR b/tests/data/vasp/CdTe/CdTe_Bulk_Conventional_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_Bulk_Primitive_POSCAR b/tests/data/vasp/CdTe/CdTe_Bulk_Primitive_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_Bulk_Supercell_POSCAR b/tests/data/vasp/CdTe/CdTe_Bulk_Supercell_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_Int_Cd_2_-60%_Distortion_NN_10_POSCAR b/tests/data/vasp/CdTe/CdTe_Int_Cd_2_-60%_Distortion_NN_10_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_Int_Cd_2_-60%_Distortion_Rattled_POSCAR b/tests/data/vasp/CdTe/CdTe_Int_Cd_2_-60%_Distortion_Rattled_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_Int_Cd_2_-60%_Distortion_Unrattled_POSCAR b/tests/data/vasp/CdTe/CdTe_Int_Cd_2_-60%_Distortion_Unrattled_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_Int_Cd_2_POSCAR b/tests/data/vasp/CdTe/CdTe_Int_Cd_2_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_-1_vgam_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_-1_vgam_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Distortion_Rattled_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Distortion_Rattled_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Distortion_Unrattled_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Distortion_Unrattled_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Distortion_local_rattle_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Distortion_local_rattle_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Distortion_stdev0.1_Rattled_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Distortion_stdev0.1_Rattled_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Distortion_stdev0pt1_Rattled_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Distortion_stdev0pt1_Rattled_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Kwarged_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_-50%_Kwarged_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_0_30%_local_rattle_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_0_30%_local_rattle_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_Dimer_Distortion_Unrattled_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_Dimer_Distortion_Unrattled_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_Dimer_Rattled_0pt25_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_Dimer_Rattled_0pt25_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_Dimer_Rattled_0pt25_dmin2pt26_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_Dimer_Rattled_0pt25_dmin2pt26_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_V_Cd_POSCAR b/tests/data/vasp/CdTe/CdTe_V_Cd_POSCAR
diff --git a/tests/data/vasp/CdTe/CdTe_as_1_Te_on_Cd_-2_DX_Relaxed_CONTCAR b/tests/data/vasp/CdTe/CdTe_as_1_Te_on_Cd_-2_DX_Relaxed_CONTCAR
diff --git a/tests/data/vasp/CdTe/CdTe_defects_dict.json b/tests/data/vasp/CdTe/CdTe_defects_dict.json
diff --git a/tests/data/vasp/CdTe/CdTe_extrinsic_defects_dict.json b/tests/data/vasp/CdTe/CdTe_extrinsic_defects_dict.json
diff --git a/tests/data/vasp/CdTe/CdTe_sub_1_In_on_Cd_1.yaml b/tests/data/vasp/CdTe/CdTe_sub_1_In_on_Cd_1.yaml
diff --git a/tests/data/vasp/CdTe/CdTe_vac_1_Cd_0_stdev_0.05.yaml b/tests/data/vasp/CdTe/CdTe_vac_1_Cd_0_stdev_0.05.yaml
diff --git a/tests/data/vasp/CdTe/CdTe_vac_1_Cd_0_stdev_0.15.yaml b/tests/data/vasp/CdTe/CdTe_vac_1_Cd_0_stdev_0.15.yaml
diff --git a/tests/data/vasp/CdTe/CdTe_vac_1_Cd_0_stdev_0.25.yaml b/tests/data/vasp/CdTe/CdTe_vac_1_Cd_0_stdev_0.25.yaml
diff --git a/tests/data/vasp/CdTe/CdTe_vac_1_Cd_0_stdev_0.25_no_unperturbed.yaml b/tests/data/vasp/CdTe/CdTe_vac_1_Cd_0_stdev_0.25_no_unperturbed.yaml
diff --git a/tests/data/vasp/CdTe/Int_Cd_2_+2_tailed_off_rattle_POSCAR b/tests/data/vasp/CdTe/Int_Cd_2_+2_tailed_off_rattle_POSCAR
diff --git a/tests/data/vasp/CdTe/Int_Cd_2_+2_tailed_off_rattle_seed_0_stdev_0.28_POSCAR b/tests/data/vasp/CdTe/Int_Cd_2_+2_tailed_off_rattle_seed_0_stdev_0.28_POSCAR
diff --git a/tests/data/vasp/CdTe/Int_Cd_2_0_minus0pt6_struc_rattle_seed_0_stdev_0.28_POSCAR b/tests/data/vasp/CdTe/Int_Cd_2_0_minus0pt6_struc_rattle_seed_0_stdev_0.28_POSCAR
diff --git a/tests/data/vasp/CdTe/distortion_metadata.json b/tests/data/vasp/CdTe/distortion_metadata.json
diff --git a/tests/data/vasp/CdTe/doped_Te_i_dict.json b/tests/data/vasp/CdTe/doped_Te_i_dict.json
diff --git a/tests/data/vasp/CdTe/doped_V_Cd_0_dict.json b/tests/data/vasp/CdTe/doped_V_Cd_0_dict.json
diff --git a/tests/data/vasp/CdTe/doped_defect_dict.json b/tests/data/vasp/CdTe/doped_defect_dict.json
diff --git a/tests/data/vasp/CdTe/fake_V_Cd_-2_from_other_charge_states.yaml b/tests/data/vasp/CdTe/fake_V_Cd_-2_from_other_charge_states.yaml
diff --git a/tests/data/vasp/CdTe/reduced_CdTe_defect_gen.json b/tests/data/vasp/CdTe/reduced_CdTe_defect_gen.json
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_-2.yaml b/tests/data/vasp/CdTe/vac_1_Cd_-2.yaml
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-10.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-10.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-10.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-10.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-12.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-12.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-12.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-12.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-15.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-15.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-15.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-15.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-17.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-17.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-17.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-17.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-2.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-2.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-2.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-2.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-20.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-20.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-20.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-20.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-22.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-22.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-22.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-22.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-25.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-25.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-25.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-25.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-27.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-27.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-27.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-27.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-30.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-30.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-30.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-30.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-32.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-32.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-32.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-32.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-35.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-35.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-35.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-35.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-37.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-37.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-37.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-37.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-40.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-40.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-40.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-40.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-42.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-42.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-42.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-42.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-45.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-45.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-45.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-45.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-47.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-47.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-47.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-47.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-5.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-5.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-5.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-5.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-50.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-50.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-50.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-50.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-52.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-52.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-52.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-52.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-55.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-55.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-55.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-55.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-57.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-57.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-57.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-57.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-60.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-60.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-60.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-60.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-7.5%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-7.5%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-7.5%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_-7.5%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_0.0%/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_0.0%/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_0.0%/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Bond_Distortion_0.0%/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Unperturbed/CONTCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Unperturbed/CONTCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/Unperturbed/POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/Unperturbed/POSCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/default_INCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/default_INCAR
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/fake_vac_1_Cd_0.yaml b/tests/data/vasp/CdTe/vac_1_Cd_0/fake_vac_1_Cd_0.yaml
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/vac_1_Cd_0.yaml b/tests/data/vasp/CdTe/vac_1_Cd_0/vac_1_Cd_0.yaml
diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0_-30.0%_Distortion_tailed_off_rattle_POSCAR b/tests/data/vasp/CdTe/vac_1_Cd_0_-30.0%_Distortion_tailed_off_rattle_POSCAR
diff --git a/tests/data/vasp/CdTe/vacancies_dist_defect_dict.json b/tests/data/vasp/CdTe/vacancies_dist_defect_dict.json
diff --git a/tests/data/vasp/CdTe/vacancies_dist_metadata.json b/tests/data/vasp/CdTe/vacancies_dist_metadata.json
diff --git a/tests/data/vasp/Cu_prim_POSCAR b/tests/data/vasp/Cu_prim_POSCAR
diff --git a/tests/data/vasp/K4MnFe2F12_POSCAR b/tests/data/vasp/K4MnFe2F12_POSCAR
diff --git a/tests/data/vasp/rTiO2_vac_2_O_0_nupdown_0.yaml b/tests/data/vasp/rTiO2_vac_2_O_0_nupdown_0.yaml
diff --git a/tests/data/vasp/rTiO2_vac_2_O_0_nupdown_2.yaml b/tests/data/vasp/rTiO2_vac_2_O_0_nupdown_2.yaml
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-10.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-10.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-20.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-20.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-30.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-30.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-40.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-40.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-50.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-50.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-60.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_-60.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_0.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_0.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_10.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_10.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_20.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_20.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_30.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_30.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_40.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_40.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_50.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_50.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_60.0%.POSCAR b/tests/data/vasp/v_Ca_s0_0/Bond_Distortion_60.0%.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Dimer.POSCAR b/tests/data/vasp/v_Ca_s0_0/Dimer.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/Unperturbed.POSCAR b/tests/data/vasp/v_Ca_s0_0/Unperturbed.POSCAR
diff --git a/tests/data/vasp/v_Ca_s0_0/v_Ca_s0_0.yaml b/tests/data/vasp/v_Ca_s0_0/v_Ca_s0_0.yaml
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_-60.0%/OUTCAR b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_-60.0%/OUTCAR
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_-60.0%/OUTCAR_08_01_42on29_03_23 b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_-60.0%/OUTCAR_08_01_42on29_03_23
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_-60.0%/OUTCAR_08_27_50on30_03_23 b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_-60.0%/OUTCAR_08_27_50on30_03_23
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_-60.0%/OUTCAR_15_27_16on28_03_23 b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_-60.0%/OUTCAR_15_27_16on28_03_23
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_-60.0%/OUTCAR_17_29_04on30_03_23 b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_-60.0%/OUTCAR_17_29_04on30_03_23
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_40.0%/OUTCAR b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_40.0%/OUTCAR
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_40.0%/OUTCAR_08_01_43on29_03_23 b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_40.0%/OUTCAR_08_01_43on29_03_23
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_40.0%/OUTCAR_15_27_15on28_03_23 b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_40.0%/OUTCAR_15_27_15on28_03_23
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR_08_01_43on29_03_23 b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR_08_01_43on29_03_23
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR_08_27_51on30_03_23 b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR_08_27_51on30_03_23
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR_08_44_55on31_03_23 b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR_08_44_55on31_03_23
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR_15_27_16on28_03_23 b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR_15_27_16on28_03_23
diff --git a/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR_17_29_04on30_03_23 b/tests/data/vasp/v_Ge_s16_0/Bond_Distortion_50.0%/OUTCAR_17_29_04on30_03_23
diff --git a/tests/data/vasp/v_Ge_s16_0/Unperturbed/OUTCAR b/tests/data/vasp/v_Ge_s16_0/Unperturbed/OUTCAR
diff --git a/tests/data/vasp/v_Ge_s16_0/v_Ge_s16_0.yaml b/tests/data/vasp/v_Ge_s16_0/v_Ge_s16_0.yaml
diff --git a/tests/data/vasp/v_O_s1_0/Bond_Distortion_-50.0%/CONTCAR b/tests/data/vasp/v_O_s1_0/Bond_Distortion_-50.0%/CONTCAR
diff --git a/tests/data/vasp/v_O_s1_0/Bond_Distortion_-60.0%/CONTCAR b/tests/data/vasp/v_O_s1_0/Bond_Distortion_-60.0%/CONTCAR
diff --git a/tests/data/vasp/v_O_s1_0/distortion_metadata.json b/tests/data/vasp/v_O_s1_0/distortion_metadata.json
diff --git a/tests/data/vasp/v_O_s1_0/v_O_s1_0.yaml b/tests/data/vasp/v_O_s1_0/v_O_s1_0.yaml
diff --git a/tests/data/vasp/vac_1_Ti_0/Bond_Distortion_-40.0%/CONTCAR b/tests/data/vasp/vac_1_Ti_0/Bond_Distortion_-40.0%/CONTCAR
diff --git a/tests/data/vasp/vac_1_Ti_0/Bond_Distortion_10.0%/CONTCAR b/tests/data/vasp/vac_1_Ti_0/Bond_Distortion_10.0%/CONTCAR