diff --git a/CHANGELOG.rst b/CHANGELOG.rst
index 83206961b..f5fe4c026 100644
--- a/CHANGELOG.rst
+++ b/CHANGELOG.rst
@@ -1,6 +1,15 @@
 Change Log
 ==========
 
+v.2.0.4
+----------
+- Add supercell re-ordering tests for parsing
+- Ensure final _relaxed_ defect site (for interstitials and substitutions) is used for finite-size
+  charge corrections
+- Consolidate functions and input sets with `ShakeNBreak`
+- Update defect generation tests
+- Use more efficient Wyckoff determination code
+
 v.2.0.3
 ----------
 - Sort defect entries in ``DefectPhaseDiagram`` for deterministic behaviour (particularly for plotting).
diff --git a/README.md b/README.md
index 7e906080a..719f14b8e 100644
--- a/README.md
+++ b/README.md
@@ -63,19 +63,17 @@ and morphed over time as more and more functionality was added. After breaking c
 entirely refactored and rewritten, to work with the new
 `pymatgen-analysis-defects` package.
 
-## Studies using `doped`
-
-We'll add papers that use `doped` to this list as they come out!
-
-- A. T. J. Nicolson et al. [Journal of Materials Chemistry A](https://doi.org/10.1039/D3TA02429F) 2023
-- Y. W. Woo, Z. Li, Y-K. Jung, J-S. Park, A. Walsh [ACS Energy Letters](https://doi.org/10.1021/acsenergylett.2c02306) 2023
-- P. A. Hyde et al. [Inorganic Chemistry](https://doi.org/10.1021/acs.inorgchem.3c01510) 2023
-- J. Willis, K. B. Spooner, D. O. Scanlon. [ChemRxiv](https://chemrxiv.org/engage/chemrxiv/article-details/64c29140ce23211b20a787bb) 2023
-- X. Wang et al. arXiv 2023
-- J. Cen et al. [Journal of Materials Chemistry A](https://doi.org/10.1039/D3TA00532A) 2023
-- J. Willis & R. Claes et al. [ChemRxiv](https://doi.org/10.26434/chemrxiv-2023-lttnf) 2023
-- I. Mosquera-Lois & S. R. Kavanagh, A. Walsh, D. O. Scanlon [npj Computational Materials](https://www.nature.com/articles/s41524-023-00973-1) 2023
-- Y. T. Huang & S. R. Kavanagh et al. [Nature Communications](https://www.nature.com/articles/s41467-022-32669-3) 2022
-- S. R. Kavanagh, D. O. Scanlon, A. Walsh, C. Freysoldt [Faraday Discussions](https://doi.org/10.1039/D2FD00043A) 2022
-- S. R. Kavanagh, D. O. Scanlon, A. Walsh [ACS Energy Letters](https://pubs.acs.org/doi/full/10.1021/acsenergylett.1c00380) 2021
-- C. J. Krajewska et al. [Chemical Science](https://doi.org/10.1039/D1SC03775G) 2021
+## Studies using `doped` (so far)
+
+- A. T. J. Nicolson et al. [_Journal of Materials Chemistry A_](https://doi.org/10.1039/D3TA02429F) 2023
+- Y. W. Woo, Z. Li, Y-K. Jung, J-S. Park, A. Walsh [_ACS Energy Letters_](https://doi.org/10.1021/acsenergylett.2c02306) 2023
+- P. A. Hyde et al. [_Inorganic Chemistry_](https://doi.org/10.1021/acs.inorgchem.3c01510) 2023
+- J. Willis, K. B. Spooner, D. O. Scanlon. [_ChemRxiv_](https://chemrxiv.org/engage/chemrxiv/article-details/64c29140ce23211b20a787bb) 2023
+- X. Wang et al. [_arXiv_](https://arxiv.org/abs/2302.04901) 2023
+- J. Cen et al. [_Journal of Materials Chemistry A_](https://doi.org/10.1039/D3TA00532A) 2023
+- J. Willis & R. Claes et al. [_ChemRxiv_](https://doi.org/10.26434/chemrxiv-2023-lttnf) 2023
+- I. Mosquera-Lois & S. R. Kavanagh, A. Walsh, D. O. Scanlon [_npj Computational Materials_](https://www.nature.com/articles/s41524-023-00973-1) 2023
+- Y. T. Huang & S. R. Kavanagh et al. [_Nature Communications_](https://www.nature.com/articles/s41467-022-32669-3) 2022
+- S. R. Kavanagh, D. O. Scanlon, A. Walsh, C. Freysoldt [_Faraday Discussions_](https://doi.org/10.1039/D2FD00043A) 2022
+- S. R. Kavanagh, D. O. Scanlon, A. Walsh [_ACS Energy Letters_](https://pubs.acs.org/doi/full/10.1021/acsenergylett.1c00380) 2021
+- C. J. Krajewska et al. [_Chemical Science_](https://doi.org/10.1039/D1SC03775G) 2021
diff --git a/ToDo.md b/ToDo.md
index 85f8e975a..1c0bb0f9b 100644
--- a/ToDo.md
+++ b/ToDo.md
@@ -101,6 +101,7 @@
   - Note that if you edit the entries in a DefectPhaseDiagram after creating it, you need to `dpd.find_stable_charges()` to update the transition level map etc.
 - Should tag parsed defects with `is_shallow` (or similar), and then omit these from plotting/analysis
   (and note this behaviour in examples/docs)
+- Ideally our defect parsing would be able to get the final _relaxed_ position of vacancies / antisites that move significantly (or the centroid if a defect cluster), to then use for the charge correction. Not a big deal for larger supercells, but a slight mismatch in defect site prediction for smaller supercells can have a semi-significant effect on the predicted charge correction. `Int_Te_3_unperturbed_1` is a good example of this tricky case.
 - Change formation energy plotting and tabulation to DefectPhaseDiagram methods rather than standalone
   functions – with `pymatgen` update what's the new architecture?
 - Better automatic defect formation energy plot colour handling (auto-change colormap based on number of defects, set similar colours for similar defects (types and inequivalent sites)) – and more customisable?
@@ -143,12 +144,7 @@
 ## Housekeeping
 - Clean `README` with bullet-point summary of key features, and sidebar like `SnB`.
 - `ShakeNBreak` related updates:
-  - Update to use the `ShakeNBreak` voronoi node-finding functions, as this has been made to be more
-    efficient than the `doped` version (which is already far more efficient than the original...) and
-    isn't available in current `pymatgen`.
-  - Use doped naming conventions and functions, site-matching/symmetry functions, defect entry generation
-    functions, `DefectSet` (and anything else?) in `ShakeNBreak`. Streamline SnB notebook with these!!
-  - Should have quick scan through both codes to ensure no redundant/duplicate functions.
+  - Use doped naming conventions and functions and defect entry generation functions in `ShakeNBreak`.
 - Code tidy up:
   - Notebooks in `tests`; update or delete.
   - Test coverage?
@@ -183,6 +179,7 @@
     and `z`, and checking that everything is zero (not net magnetisation, as could have opposing spin
     bipolaron). This is automatically handled in `SnB_replace_mag.py` (to be added to ShakeNBreak) and
     will be added to `doped` VASP calc scripts.
+  - Setting `LREAL = Auto` can sometimes be worth doing if you have a very large supercell for speed up, _but_ it's important to do a final calculation with `LREAL = False` for accurate energies/forces, so only do if you're a power user and have a very large supercell.
   - Show usage of `get_conv_cell_site` in notebooks/docs.
   - Note in docs that `spglib` convention used for Wyckoff labels and conventional structure definition.
     Primitive structure can change, as can supercell / supercell matrix (depending on input structure,
diff --git a/docs/conf.py b/docs/conf.py
index e6fd5ee57..1125d937f 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -25,7 +25,7 @@
 author = 'Seán R. Kavanagh'
 
 # The full version, including alpha/beta/rc tags
-release = '2.0.3'
+release = '2.0.4'
 
 
 # -- General configuration ---------------------------------------------------
diff --git a/doped/VASP_sets/HSESet.yaml b/doped/VASP_sets/HSESet.yaml
index 73f249faa..f238bf258 100644
--- a/doped/VASP_sets/HSESet.yaml
+++ b/doped/VASP_sets/HSESet.yaml
@@ -1,8 +1,8 @@
 INCAR:  # These settings are only added to the INCAR settings if LHFCALC is not set to False in user_incar_settings
   AEXX: 0.25  # HSE06 assumed by default. Set AEXX in INCAR config settings to tune alpha xc parameter.
   HFSCREEN: 0.208  # correct HSE screening parameter; see https://aip.scitation.org/doi/10.1063/1.2404663
-  # Note this 👆 differs from the Materials Project MPHSERelaxSet default of 0.2! (Will cause systematic
-  # energy shifts in HSE supercell calculations). Change to 0 for PBE0.
+  # Note this HFSCREEN value differs from the Materials Project MPHSERelaxSet default of 0.2! This should
+  # be consistent between all your defect/bulk/competing-phase calculations. Change to 0 for PBE0.
   LHFCALC: true
   PRECFOCK: Fast
   GGA: PE  # underlying GGA functional for HSE/PBE0 is PBE
diff --git a/doped/VASP_sets/RelaxSet.yaml b/doped/VASP_sets/RelaxSet.yaml
index 7187c70c2..9432119bf 100644
--- a/doped/VASP_sets/RelaxSet.yaml
+++ b/doped/VASP_sets/RelaxSet.yaml
@@ -1,5 +1,5 @@
 INCAR:
-  '# May want to change NCORE, KPAR, AEXX, ENCUT, NUPDOWN, ISPIN, POTIM': 'typical variable parameters'
+  '# May want to change NCORE, KPAR, AEXX, ENCUT, IBRION, LREAL, NUPDOWN, ISPIN': 'Typical variable parameters'
   ALGO: "Normal  # Change to All if ZHEGV, FEXCP/F or ZBRENT errors encountered"
   EDIFF_PER_ATOM: 2e-07  # capped at a max EDIFF of 1e-4 for large supercells (N(atoms) > 500)
   EDIFFG: -0.01
diff --git a/doped/analysis.py b/doped/analysis.py
index 5f769ee17..4f6fa5425 100644
--- a/doped/analysis.py
+++ b/doped/analysis.py
@@ -15,11 +15,11 @@
 import pandas as pd
 from monty.json import MontyDecoder
 from monty.serialization import dumpfn, loadfn
-from pymatgen.analysis.defects.utils import TopographyAnalyzer
 from pymatgen.analysis.structure_matcher import ElementComparator, StructureMatcher
 from pymatgen.ext.matproj import MPRester
 from pymatgen.io.vasp.inputs import Poscar
 from pymatgen.util.string import unicodeify
+from shakenbreak.input import _get_voronoi_nodes
 from tabulate import tabulate
 
 from doped import _ignore_pmg_warnings
@@ -35,7 +35,7 @@
     get_locpot,
     get_outcar,
     get_vasprun,
-    reorder_unrelaxed_structure,
+    reorder_s1_like_s2,
 )
 from doped.vasp import DefectDictSet
 
@@ -168,8 +168,9 @@ def defect_entry_from_paths(
             from the defect calculation outputs (requires `POTCAR`s to be set up
             with `pymatgen`).
         initial_defect_structure (str):
-            Path to the unrelaxed defect structure, if structure matching with the
-            relaxed defect structure(s) fails (rarely required). Default is None.
+            Path to the initial/unrelaxed defect structure. Only recommended for use
+            if structure matching with the relaxed defect structure(s) fails (rare).
+            Default is None.
         skip_corrections (bool):
             Whether to skip the calculation and application of finite-size charge
             corrections to the defect energy (not recommended in most cases).
@@ -272,26 +273,23 @@ def defect_entry_from_paths(
             "Please manually specify defect charge using the `charge_state` argument."
         )
 
-    # Can specify initial defect structure (to help PyCDT find the defect site if
-    # multiple relaxations were required, else use from defect relaxation OUTCAR:
+    # Add defect structure to calculation_metadata, so it can be pulled later on (eg. for Kumagai loader)
+    defect_structure = defect_vr.final_structure.copy()
+    calculation_metadata["defect_structure"] = defect_structure
+
+    # identify defect site, structural information, and create defect object:
+    # Can specify initial defect structure (to help find the defect site if
+    # multiple relaxations were required, else use from defect relaxation OUTCAR):
     if initial_defect_structure:
-        initial_defect_structure = Poscar.from_file(initial_defect_structure).structure.copy()
+        defect_structure_for_ID = Poscar.from_file(initial_defect_structure).structure.copy()
     else:
-        initial_defect_structure = defect_vr.initial_structure.copy()
-
-    # Add initial defect structure to calculation_metadata, so it can be pulled later on
-    # (eg. for Kumagai loader)
-    calculation_metadata["initial_defect_structure"] = initial_defect_structure
-
-    # identify defect site, structural information, and create defect object
+        defect_structure_for_ID = defect_structure.copy()
     try:
-        def_type, comp_diff = get_defect_type_and_composition_diff(
-            bulk_supercell, initial_defect_structure
-        )
+        def_type, comp_diff = get_defect_type_and_composition_diff(bulk_supercell, defect_structure_for_ID)
     except RuntimeError as exc:
         raise ValueError(
             "Could not identify defect type from number of sites in structure: "
-            f"{len(bulk_supercell)} in bulk vs. {len(initial_defect_structure)} in defect?"
+            f"{len(bulk_supercell)} in bulk vs. {len(defect_structure_for_ID)} in defect?"
         ) from exc
 
     # Try automatic defect site detection - this gives us the "unrelaxed" defect structure
@@ -301,7 +299,7 @@ def defect_entry_from_paths(
             defect_site_idx,
             unrelaxed_defect_structure,
         ) = get_defect_site_idxs_and_unrelaxed_structure(
-            bulk_supercell, initial_defect_structure, def_type, comp_diff
+            bulk_supercell, defect_structure_for_ID, def_type, comp_diff
         )
 
     except RuntimeError as exc:
@@ -311,17 +309,15 @@ def defect_entry_from_paths(
         ) from exc
 
     if def_type == "vacancy":
-        defect_site = bulk_supercell[bulk_site_idx]
+        defect_site = guessed_initial_defect_site = bulk_supercell[bulk_site_idx]
     else:
-        if unrelaxed_defect_structure:
-            defect_site = unrelaxed_defect_structure[defect_site_idx]
-        else:
-            defect_site = initial_defect_structure[defect_site_idx]
+        defect_site = defect_structure_for_ID[defect_site_idx]
+        guessed_initial_defect_site = unrelaxed_defect_structure[defect_site_idx]
 
     if unrelaxed_defect_structure:
         if def_type == "interstitial":
             # get closest Voronoi site in bulk supercell to final interstitial site as this is
-            # likely to be the initial interstitial site
+            # likely to be the _initial_ interstitial site
             try:
                 struc_and_node_dict = loadfn("./bulk_voronoi_nodes.json")
                 if not StructureMatcher(
@@ -340,13 +336,7 @@ def defect_entry_from_paths(
                 voronoi_frac_coords = struc_and_node_dict["Voronoi nodes"]
 
             except FileNotFoundError:  # first time parsing
-                topography = TopographyAnalyzer(
-                    bulk_supercell,
-                    bulk_supercell.symbol_set,
-                    [],
-                    check_volume=False,
-                )
-                voronoi_frac_coords = [voronoi_tuple[0] for voronoi_tuple in topography.labeled_sites]
+                voronoi_frac_coords = [site.frac_coords for site in _get_voronoi_nodes(bulk_supercell)]
                 struc_and_node_dict = {
                     "bulk_supercell": bulk_supercell,
                     "Voronoi nodes": voronoi_frac_coords,
@@ -362,22 +352,27 @@ def defect_entry_from_paths(
                 voronoi_frac_coords,
                 key=lambda node: defect_site.distance_and_image_from_frac_coords(node)[0],
             )
-            int_site = unrelaxed_defect_structure[defect_site_idx]
-            unrelaxed_defect_structure.remove_sites([defect_site_idx])
-            unrelaxed_defect_structure.insert(
+            guessed_initial_defect_structure = unrelaxed_defect_structure.copy()
+            int_site = guessed_initial_defect_structure[defect_site_idx]
+            guessed_initial_defect_structure.remove_sites([defect_site_idx])
+            guessed_initial_defect_structure.insert(
                 defect_site_idx,  # Place defect at same position as in DFT calculation
                 int_site.species_string,
                 closest_node_frac_coords,
                 coords_are_cartesian=False,
                 validate_proximity=True,
             )
-            defect_site = unrelaxed_defect_structure[defect_site_idx]
+            guessed_initial_defect_site = guessed_initial_defect_structure[defect_site_idx]
+
+        else:
+            guessed_initial_defect_structure = unrelaxed_defect_structure.copy()
 
-        # Use the unrelaxed_defect_structure to fix the initial defect structure
-        initial_defect_structure = reorder_unrelaxed_structure(
-            unrelaxed_defect_structure, initial_defect_structure
+        # ensure unrelaxed_defect_structure ordered to match defect_structure, for appropriate charge
+        # correction mapping
+        unrelaxed_defect_structure = reorder_s1_like_s2(
+            unrelaxed_defect_structure, defect_structure_for_ID
         )
-        calculation_metadata["initial_defect_structure"] = initial_defect_structure
+        calculation_metadata["guessed_initial_defect_structure"] = guessed_initial_defect_structure
         calculation_metadata["unrelaxed_defect_structure"] = unrelaxed_defect_structure
     else:
         warnings.warn(
@@ -389,7 +384,7 @@ def defect_entry_from_paths(
         "@module": "doped.core",
         "@class": def_type.capitalize(),
         "structure": bulk_supercell,
-        "site": defect_site,
+        "site": guessed_initial_defect_site,
     }  # note that we now define the Defect in the bulk supercell, rather than the primitive structure
     # as done during generation. Future work could try mapping the relaxed defect site back to the
     # primitive cell, however interstitials will be tricky for this...
@@ -403,12 +398,12 @@ def defect_entry_from_paths(
         if not StructureMatcher(
             stol=0.05,
             comparator=ElementComparator(),
-        ).fit(test_defect_structure, unrelaxed_defect_structure):
+        ).fit(test_defect_structure, guessed_initial_defect_structure):
             warnings.warn(
                 f"Possible error in defect object matching. Determined defect: {defect.name} for defect "
                 f"at {defect_path} in bulk at {bulk_path} but unrelaxed structure (1st below) does not "
                 f"match defect.get_supercell_structure() (2nd below):"
-                f"\n{unrelaxed_defect_structure}\n{test_defect_structure}"
+                f"\n{guessed_initial_defect_structure}\n{test_defect_structure}"
             )
 
     defect_entry = DefectEntry(
@@ -569,6 +564,21 @@ def _convert_anisotropic_dielectric_to_isotropic_harmonic_mean(
             # Check compatibility of defect corrections with loaded metadata, and apply
             dp.run_compatibility()
 
+            # check that charge corrections are not negative
+            summed_corrections = sum(
+                val
+                for key, val in dp.defect_entry.corrections.items()
+                if any(i in key.lower() for i in ["freysoldt", "kumagai", "fnv", "charge"])
+            )
+            if summed_corrections < 0:
+                warnings.warn(
+                    f"The calculated finite-size charge corrections for defect at {defect_path} and bulk "
+                    f"at {bulk_path} sum to a negative value of {summed_corrections:.3f}. This is likely "
+                    f"due to some error or mismatch in the defect and bulk calculations, as the defect "
+                    f"charge correction energy should (almost always) be positive. Please double-check "
+                    f"your calculations and parsed results!"
+                )
+
     return dp.defect_entry
 
 
@@ -1020,8 +1030,8 @@ def from_paths(
             from the defect calculation outputs (requires POTCARs to be set up with
             `pymatgen`).
         initial_defect_structure (str):
-            Path to the unrelaxed defect structure, if structure matching with the
-            relaxed defect structure(s) fails.
+            Path to the initial/unrelaxed defect structure. Only recommended for use
+            if structure matching with the relaxed defect structure(s) fails.
         skip_corrections (bool):
             Whether to skip the calculation of finite-size charge corrections for the
             DefectEntry.
@@ -1109,14 +1119,6 @@ def freysoldt_loader(self, bulk_locpot=None):
                 "defect_frac_sc_coords": self.defect_entry.sc_defect_frac_coords,
             }
         )
-        if "unrelaxed_defect_structure" in self.defect_entry.calculation_metadata:
-            self.defect_entry.calculation_metadata.update(
-                {
-                    "initial_defect_structure": self.defect_entry.calculation_metadata[
-                        "unrelaxed_defect_structure"
-                    ],
-                }
-            )
 
     def kumagai_loader(self, bulk_outcar=None):
         """
@@ -1183,11 +1185,11 @@ def _raise_incomplete_outcar_error(outcar_path, dir_type="bulk"):
         bulk_structure = self.defect_entry.bulk_entry.structure
         bulksites = [site.frac_coords for site in bulk_structure]
 
-        defect_structure = self.defect_entry.calculation_metadata["initial_defect_structure"]
+        defect_structure = self.defect_entry.calculation_metadata["unrelaxed_defect_structure"]
         initsites = [site.frac_coords for site in defect_structure]
 
         distmatrix = bulk_structure.lattice.get_all_distances(
-            bulksites, initsites
+            bulksites, initsites  # TODO: Should be able to take this from the defect ID functions?
         )  # first index of this list is bulk index
         min_dist_with_index = [
             [
diff --git a/doped/chemical_potentials.py b/doped/chemical_potentials.py
index 3ded9dc3e..3d26313a2 100644
--- a/doped/chemical_potentials.py
+++ b/doped/chemical_potentials.py
@@ -1053,6 +1053,9 @@ class CompetingPhasesAnalyzer:
     Post-processing competing phases data to calculate chemical potentials.
     """
 
+    # TODO: Allow parsing using pymatgen ComputedEntries as well, to aid interoperability with
+    #  high-througput architectures like AiiDA or atomate2. See:
+    #  https://github.com/SMTG-UCL/doped/commit/b4eb9a5083a0a2c9596be5ccc57d060e1fcec530
     def __init__(self, system, extrinsic_species=None):
         """
         Args:
@@ -1461,7 +1464,7 @@ def cplap_input(self, dependent_variable=None, filename="input.dat"):
         if not hasattr(self, "chem_limits"):
             self.calculate_chempots(verbose=False)
 
-        with open(filename, "w") as f, contextlib.redirect_stdout(f):
+        with open(filename, "w", encoding="utf-8") as f, contextlib.redirect_stdout(f):
             # get lowest energy bulk phase
             bulk_entries = [
                 sub_dict
diff --git a/doped/generation.py b/doped/generation.py
index af5e812e9..7a561b598 100644
--- a/doped/generation.py
+++ b/doped/generation.py
@@ -24,30 +24,29 @@
 from pymatgen.analysis.defects.supercells import get_sc_fromstruct
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core.composition import Composition, Element
-from pymatgen.core.operations import SymmOp
 from pymatgen.core.periodic_table import DummySpecies
-from pymatgen.core.structure import Structure
+from pymatgen.core.structure import PeriodicSite, Structure
 from pymatgen.entries.computed_entries import ComputedStructureEntry
-from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.transformations.advanced_transformations import _proj
 from tabulate import tabulate
 from tqdm import tqdm
 
 from doped.core import Defect, DefectEntry, Interstitial, Substitution, Vacancy
 from doped.utils.wyckoff import (
+    _custom_round,
+    _frac_coords_sort_func,
+    _get_equiv_frac_coords_in_primitive,
+    _get_sga,
+    _rotate_and_get_supercell_matrix,
     _round_floats,
+    _vectorized_custom_round,
     get_BCS_conventional_structure,
+    get_conv_cell_site,
     get_primitive_structure,
+    get_wyckoff,
     get_wyckoff_label_and_equiv_coord_list,
 )
 
-# TODO: For specifying interstitial sites, will want to be able to specify as either primitive or
-#  supercell coords in this case, so will need functions for transforming between primitive and
-#  supercell defect structures (will want this for defect parsing as well). Defectivator has functions
-#  that do some of this. This will be tricky (SSX trickay you might say) for relaxed interstitials ->
-#  get symmetry-equivalent positions of relaxed interstitial position in unrelaxed bulk (easy pal,
-#  tf you mean 'tricky'??)
-
 _dummy_species = DummySpecies("X")  # Dummy species used to keep track of defect coords in the supercell
 
 
@@ -121,45 +120,63 @@ def _defect_dict_key_from_pmg_type(defect_type: core.DefectType) -> str:
     )
 
 
-def closest_site_info(defect_entry, n=1, r=5):
+def closest_site_info(defect_entry, n=1, element_list=None):
     """
     Return the element and distance (rounded to 2 decimal places) of the
     closest site to defect_entry.sc_defect_frac_coords in
     defect_entry.sc_entry.structure, with distance > 0.01 (i.e. so not the site
-    itself), and if there are multiple elements with the same distance, sort
-    alphabetically and return the first one.
+    itself), and if there are multiple elements with the same distance, sort by
+    order of appearance of elements in the composition, then alphabetically and
+    return the first one.
 
     If n is set, then it returns the nth closest site, where the nth site must be at least
     0.02 Å further away than the n-1th site.
     """
+    if element_list is None:
+        element_list = [  # host elements
+            el.symbol for el in defect_entry.defect.structure.composition.elements
+        ]
+        element_list += sorted(
+            [  # extrinsic elements, sorted alphabetically for deterministic ordering in output:
+                el.symbol
+                for el in defect_entry.defect.defect_structure.composition.elements
+                if el.symbol not in element_list
+            ]
+        )
+
+    # use defect_supercell_site if attribute exists, otherwise use sc_defect_frac_coords:
+    defect_site = (
+        defect_entry.defect_supercell_site
+        if hasattr(defect_entry, "defect_supercell_site")
+        else PeriodicSite("X", defect_entry.sc_defect_frac_coords, defect_entry.sc_entry.structure.lattice)
+    )
     site_distances = sorted(
         [
             (
-                site.distance_and_image_from_frac_coords(defect_entry.sc_defect_frac_coords)[0],
-                site,
+                site.distance(defect_site),
+                site.specie.symbol,
             )
             for site in defect_entry.sc_entry.structure.sites
-            if site.distance_and_image_from_frac_coords(defect_entry.sc_defect_frac_coords)[0] > 0.01
+            if site.distance(defect_site) > 0.01
         ],
-        key=lambda x: (round(x[0], 2), x[1].specie.symbol),
+        key=lambda x: (_custom_round(x[0]), element_list.index(x[1]), x[1]),
     )
 
-    # prune site_distances to remove any tuples with distances <0.02 Å greater than the previous
-    # entry:
+    # prune site_distances to remove any tuples with distances within 0.02 Å of the previous entry:
     site_distances = [
         site_distances[i]
         for i in range(len(site_distances))
         if i == 0
-        or site_distances[i][0] - site_distances[i - 1][0] > 0.02
-        or site_distances[i][1].specie.symbol != site_distances[i - 1][1].specie.symbol
+        or abs(site_distances[i][0] - site_distances[i - 1][0]) > 0.02
+        or site_distances[i][1] != site_distances[i - 1][1]
     ]
 
     min_distance, closest_site = site_distances[n - 1]
 
-    return f"{closest_site.specie.symbol}{min_distance:.2f}"
+    return f"{closest_site}{_custom_round(min_distance, 2):.2f}"
 
 
-def get_defect_name_from_entry(defect_entry):
+def get_defect_name_from_entry(defect_entry, element_list=None):
     """
     Get the doped/SnB defect name from DefectEntry object.
     """
@@ -168,10 +185,10 @@ def get_defect_name_from_entry(defect_entry):
         dummy_species=_dummy_species,
     )  # create defect supercell, which is a diagonal expansion of the unit cell so that the defect
     # periodic image retains the unit cell symmetry, in order not to affect the point group symmetry
-    sga = SpacegroupAnalyzer(defect_diagonal_supercell, symprec=1e-2)
+    sga = _get_sga(defect_diagonal_supercell)
     return (
         f"{defect_entry.defect.name}_{herm2sch(sga.get_point_group_symbol())}"
-        f"_{closest_site_info(defect_entry)}"
+        f"_{closest_site_info(defect_entry, element_list=element_list)}"
     )
 
 
@@ -183,6 +200,7 @@ def _get_neutral_defect_entry(
     conventional_structure,
     _BilbaoCS_conv_cell_vector_mapping,
     wyckoff_label_dict,
+    symm_ops,
 ):
     (
         dummy_defect_supercell,
@@ -209,12 +227,32 @@ def _get_neutral_defect_entry(
         neutral_defect_entry.defect.conventional_structure
     ) = conventional_structure
 
-    wyckoff_label, conv_cell_coord_list = get_wyckoff_label_and_equiv_coord_list(
-        defect_entry=neutral_defect_entry,
-        wyckoff_dict=wyckoff_label_dict,
-    )
+    try:
+        wyckoff_label, conv_cell_sites = get_wyckoff(
+            get_conv_cell_site(neutral_defect_entry).frac_coords,
+            conventional_structure,
+            symm_ops,
+            equiv_sites=True,
+        )
+        conv_cell_coord_list = [
+            _vectorized_custom_round(np.mod(_vectorized_custom_round(site.to_unit_cell().frac_coords), 1))
+            for site in conv_cell_sites
+        ]
+
+    except Exception as e:  # (slightly) less efficient algebraic matching:
+        try:
+            wyckoff_label, conv_cell_coord_list = get_wyckoff_label_and_equiv_coord_list(
+                defect_entry=neutral_defect_entry,
+                wyckoff_dict=wyckoff_label_dict,
+            )
+            conv_cell_coord_list = _vectorized_custom_round(
+                np.mod(_vectorized_custom_round(conv_cell_coord_list), 1)
+            ).tolist()
+        except Exception as e2:
+            raise e2 from e
+
+    # sort array with _frac_coords_sort_func:
     conv_cell_coord_list.sort(key=_frac_coords_sort_func)
-    conv_cell_coord_list = np.round(conv_cell_coord_list, 5)
 
     neutral_defect_entry.wyckoff = neutral_defect_entry.defect.wyckoff = wyckoff_label
     neutral_defect_entry.conv_cell_frac_coords = (
@@ -232,7 +270,7 @@ def _get_neutral_defect_entry(
     return neutral_defect_entry
 
 
-def name_defect_entries(defect_entries):
+def name_defect_entries(defect_entries, element_list=None):
     """
     Create a dictionary of {Name: DefectEntry} from a list of DefectEntry
     objects, where the names are set according to the default doped algorithm;
@@ -262,16 +300,16 @@ def get_matching_names(defect_naming_dict, defect_name):
     def handle_unique_match(defect_naming_dict, matching_names, split_number):
         if len(matching_names) == 1:
             previous_entry = defect_naming_dict.pop(matching_names[0])
-            previous_entry_full_name = get_defect_name_from_entry(previous_entry)
+            previous_entry_full_name = get_defect_name_from_entry(previous_entry, element_list)
             previous_entry_name = get_shorter_name(previous_entry_full_name, split_number - 1)
             defect_naming_dict[previous_entry_name] = previous_entry
 
         return defect_naming_dict
 
     def append_closest_site_info(name, entry, n):
-        return name + closest_site_info(entry, n=n)
+        return name + closest_site_info(entry, n=n, element_list=element_list)
 
-    def handle_multiple_matches(defect_naming_dict, full_defect_name, defect_entry):
+    def handle_multiple_matches(defect_naming_dict, full_defect_name, defect_entry, element_list=None):
         n = 2
         while True:
             for name in list(defect_naming_dict.keys()):
@@ -323,7 +361,7 @@ def handle_repeated_name(defect_naming_dict, full_defect_name):
 
     defect_naming_dict = {}
     for defect_entry in defect_entries:
-        full_defect_name = get_defect_name_from_entry(defect_entry)
+        full_defect_name = get_defect_name_from_entry(defect_entry, element_list)
         split_number = 1 if defect_entry.defect.defect_type == core.DefectType.Interstitial else 2
         shorter_defect_name = get_shorter_name(full_defect_name, split_number)
         if not any(name.startswith(shorter_defect_name) for name in defect_naming_dict):
@@ -367,22 +405,6 @@ def herm2sch(herm_symbol):
     return _HERM2SCH.get(herm_symbol, None)
 
 
-def _frac_coords_sort_func(coords):
-    """
-    Sorting function to apply on an iterable of fractional coordinates, where
-    entries are sorted by the number of x, y, z that are (almost) equal (i.e.
-    between 0 and 3), then by the magnitude of x+y+z, then by the magnitudes of
-    x, y and z.
-    """
-    num_equals = sum(
-        np.isclose(coords[i], coords[j], atol=1e-3)
-        for i in range(len(coords))
-        for j in range(i + 1, len(coords))
-    )
-    magnitude = round(np.linalg.norm(coords), 4)
-    return (-num_equals, magnitude, *np.abs(np.round(coords, 4)))
-
-
 def get_oxi_probabilities(element_symbol: str) -> dict:
     """
     Get a dictionary of oxidation states and their probabilities for an
@@ -752,7 +774,8 @@ def __init__(
         to be the most reliable), which can be controlled using the
         `interstitial_gen_kwargs` argument (passed as keyword arguments to the
         `VoronoiInterstitialGenerator` class). Alternatively, a list of interstitial
-        sites can be manually specified using the `interstitial_coords` argument.
+        sites (or single interstitial site) can be manually specified using the
+        `interstitial_coords` argument.
 
         By default, supercells are generated for each defect using the pymatgen
         `get_supercell_structure()` method, with `doped` default settings of
@@ -798,10 +821,15 @@ def __init__(
                 extrinsic element(s) to substitute in; as a string or list.
                 In both cases, all possible extrinsic interstitials are generated.
             interstitial_coords (List):
-                List of fractional coordinates (in the primitive cell) to use as
-                interstitial defect sites. Default (when interstitial_coords not
-                specified) is to automatically generate interstitial sites using
-                Voronoi tessellation.
+                List of fractional coordinates (corresponding to the input structure),
+                or a single set of fractional coordinates, to use as interstitial
+                defect site(s). Default (when interstitial_coords not specified) is
+                to automatically generate interstitial sites using Voronoi tessellation.
+                The input interstitial_coords are converted to
+                DefectsGenerator.prim_interstitial_coords, which are the corresponding
+                fractional coordinates in DefectsGenerator.primitive_structure (which
+                is used for defect generation), sorted according to the doped
+                _frac_coords_sort_func.
             generate_supercell (bool):
                 Whether to generate a supercell for the output defect entries
                 (using pymatgen's `CubicSupercellTransformation` and ASE's
@@ -850,7 +878,17 @@ class (such as `clustering_tol`, `stol`, `min_dist` etc), or to
         self.defect_entries: Dict[str, DefectEntry] = {}  # {defect_species: DefectEntry}
         self.structure = structure
         self.extrinsic = extrinsic if extrinsic is not None else []
-        self.interstitial_coords = interstitial_coords if interstitial_coords is not None else []
+        if interstitial_coords is not None:
+            # if a single list or array, convert to list of lists
+            self.interstitial_coords = (
+                [interstitial_coords]
+                if not isinstance(interstitial_coords[0], (list, tuple, np.ndarray))
+                else interstitial_coords  # ensure list of lists
+            )
+        else:
+            self.interstitial_coords = []
+
+        self.prim_interstitial_coords = None
         self.generate_supercell = generate_supercell
         self.charge_state_gen_kwargs = (
             charge_state_gen_kwargs if charge_state_gen_kwargs is not None else {}
@@ -878,7 +916,7 @@ class (such as `clustering_tol`, `stol`, `min_dist` etc), or to
         try:  # put code in try/except block so progress bar always closed if interrupted
             # Reduce structure to primitive cell for efficient defect generation
             # same symprec as defect generators in pymatgen-analysis-defects:
-            sga = SpacegroupAnalyzer(self.structure, symprec=1e-2)
+            sga = _get_sga(self.structure)
 
             prim_struct = get_primitive_structure(sga)
             if prim_struct.num_sites < self.structure.num_sites:
@@ -927,31 +965,6 @@ class (such as `clustering_tol`, `stol`, `min_dist` etc), or to
                 ]
             )
 
-            def _rotate_and_get_supercell_matrix(prim_struct, target_struct):
-                """
-                Rotates the input prim_struct to match the target_struct
-                orientation, and returns the supercell matrix to convert from
-                the rotated prim_struct to the target_struct.
-                """
-                # first rotate primitive structure to match target structure:
-                mapping = prim_struct.lattice.find_mapping(target_struct.lattice)
-                rotation_matrix = mapping[1]
-                if np.allclose(rotation_matrix, -1 * np.eye(3)):
-                    # pymatgen sometimes gives a rotation matrix of -1 * identity matrix, which is
-                    # equivalent to no rotation. Just use the identity matrix instead.
-                    rotation_matrix = np.eye(3)
-                    supercell_matrix = -1 * mapping[2]
-                else:
-                    supercell_matrix = mapping[2]
-                rotation_symmop = SymmOp.from_rotation_and_translation(
-                    rotation_matrix=rotation_matrix.T
-                )  # Transpose = inverse of rotation matrices (orthogonal matrices), better numerical
-                # stability
-                output_prim_struct = prim_struct.copy()
-                output_prim_struct.apply_operation(rotation_symmop)
-                clean_prim_struct_dict = _round_floats(output_prim_struct.as_dict())
-                return Structure.from_dict(clean_prim_struct_dict), supercell_matrix
-
             if np.min(np.linalg.norm(length_vecs, axis=1)) >= self.supercell_gen_kwargs.get(
                 "min_length", 10
             ):
@@ -1077,15 +1090,24 @@ def _rotate_and_get_supercell_matrix(prim_struct, target_struct):
             pbar.set_description("Generating interstitials")
             self._element_list = host_element_list + extrinsic_elements  # all elements in system
             if self.interstitial_coords:
-                # For the moment, this assumes interstitial_sites
-                insertions = {el: self.interstitial_coords for el in self._element_list}
-                interstitial_generator_obj = InterstitialGenerator(**self.interstitial_gen_kwargs)
-                interstitial_generator = interstitial_generator_obj.generate(
-                    self.primitive_structure, insertions=insertions
-                )
-                self.defects["interstitials"] = [
-                    Interstitial._from_pmg_defect(inter) for inter in interstitial_generator
-                ]
+                # map interstitial coords to primitive structure, and get multiplicities
+                sga = _get_sga(self.structure)
+                symm_ops = sga.get_symmetry_operations(cartesian=False)
+                self.prim_interstitial_coords = []
+
+                for interstitial_frac_coords in self.interstitial_coords:
+                    prim_inter_coords, equiv_coords = _get_equiv_frac_coords_in_primitive(
+                        interstitial_frac_coords,
+                        self.structure,
+                        self.primitive_structure,
+                        symm_ops,
+                        equiv_coords=True,
+                    )
+                    self.prim_interstitial_coords.append(
+                        (prim_inter_coords, len(equiv_coords), equiv_coords)
+                    )
+
+                sorted_sites_mul_and_equiv_fpos = self.prim_interstitial_coords
 
             else:
                 # Generate interstitial sites using Voronoi tessellation
@@ -1142,11 +1164,18 @@ def _rotate_and_get_supercell_matrix(prim_struct, target_struct):
                             if structure_matcher.fit(interstitial_struct, tight_interstitial_struct):
                                 matching_sites_mul_and_equiv_fpos += [tight_cand_site_mul_and_equiv_fpos]
 
-                    # take the site with the lower multiplicity (higher symmetry):
+                    # take the site with the lower multiplicity (higher symmetry), and most ideal site
+                    # according to _frac_coords_sort_func if multiplicities equal:
                     output_sites_mul_and_equiv_fpos.append(
                         min(
                             [cand_site_mul_and_equiv_fpos, *matching_sites_mul_and_equiv_fpos],
-                            key=lambda cand_site_mul_and_equiv_fpos: cand_site_mul_and_equiv_fpos[1],
+                            key=lambda cand_site_mul_and_equiv_fpos: (
+                                cand_site_mul_and_equiv_fpos[1],
+                                # return the minimum _frac_coords_sort_func for all equiv fpos:
+                                *_frac_coords_sort_func(
+                                    sorted(cand_site_mul_and_equiv_fpos[2], key=_frac_coords_sort_func)[0]
+                                ),
+                            ),
                         )
                     )
 
@@ -1159,21 +1188,31 @@ def _rotate_and_get_supercell_matrix(prim_struct, target_struct):
                         (ideal_cand_site, multiplicity, sorted_equiv_fpos)
                     )
 
-                self.defects["interstitials"] = []
-                ig = InterstitialGenerator(
-                    self.interstitial_gen_kwargs.get("min_dist", 0.9),
-                )  # pmg defects default
-                for el in self._element_list:
-                    cand_sites, multiplicity, equiv_fpos = zip(*sorted_sites_mul_and_equiv_fpos)
+            self.defects["interstitials"] = []
+            ig = InterstitialGenerator(self.interstitial_gen_kwargs.get("min_dist", 0.9))
+            cand_sites, multiplicity, equiv_fpos = zip(*sorted_sites_mul_and_equiv_fpos)
+            for el in self._element_list:
+                inter_generator = ig.generate(
+                    self.primitive_structure,
+                    insertions={el: cand_sites},
+                    multiplicities={el: multiplicity},
+                    equivalent_positions={el: equiv_fpos},
+                )
+                self.defects["interstitials"].extend(
+                    [Interstitial._from_pmg_defect(inter) for inter in inter_generator]
+                )
 
-                    inter_generator = ig.generate(
-                        self.primitive_structure,
-                        insertions={el: cand_sites},
-                        multiplicities={el: multiplicity},
-                        equivalent_positions={el: equiv_fpos},
-                    )
-                    self.defects["interstitials"].extend(
-                        [Interstitial._from_pmg_defect(inter) for inter in inter_generator]
+                # check if any manually-specified interstitials were skipped due to min_dist and warn user:
+                if self.interstitial_coords and len(self.interstitial_coords) > len(
+                    self.defects["interstitials"]
+                ):
+                    warnings.warn(
+                        f"\nNote that some manually-specified interstitial sites were skipped due to "
+                        f"being too close to host lattice sites (minimum distance = `min_dist` = "
+                        f"{self.interstitial_gen_kwargs.get('min_dist', 0.9):.2f} Å). If for some reason "
+                        f"you still want to include these sites, you can adjust `min_dist` (default = 0.9 "
+                        f"Å), or just use the default Voronoi tessellation algorithm for generating "
+                        f"interstials (by not setting the `interstitial_coords` argument)."
                     )
 
             pbar.update(15)  # 45% of progress bar, generating interstitials typically takes the longest
@@ -1192,6 +1231,9 @@ def _rotate_and_get_supercell_matrix(prim_struct, target_struct):
                 self.primitive_structure, pbar=pbar, return_wyckoff_dict=True
             )
 
+            sga = _get_sga(self.conventional_structure)
+            symm_ops = sga.get_symmetry_operations(cartesian=False)
+
             # process defects into defect entries:
             partial_func = partial(
                 _get_neutral_defect_entry,
@@ -1201,6 +1243,7 @@ def _rotate_and_get_supercell_matrix(prim_struct, target_struct):
                 conventional_structure=self.conventional_structure,
                 _BilbaoCS_conv_cell_vector_mapping=self._BilbaoCS_conv_cell_vector_mapping,
                 wyckoff_label_dict=wyckoff_label_dict,
+                symm_ops=symm_ops,
             )
 
             if not isinstance(pbar, MagicMock):  # to allow tqdm to be mocked for testing
@@ -1251,7 +1294,7 @@ def _rotate_and_get_supercell_matrix(prim_struct, target_struct):
             # remove empty defect lists: (e.g. single-element systems with no antisite substitutions)
             self.defects = {k: v for k, v in self.defects.items() if v}
 
-            named_defect_dict = name_defect_entries(defect_entry_list)
+            named_defect_dict = name_defect_entries(defect_entry_list, element_list=self._element_list)
             pbar.update(5)  # 95% of progress bar
             if not isinstance(pbar, MagicMock):
                 _pbar_increment_per_defect = max(
@@ -1280,10 +1323,10 @@ def _rotate_and_get_supercell_matrix(prim_struct, target_struct):
                 pbar.update(_pbar_increment_per_defect)  # 100% of progress bar
 
             # sort defects and defect entries for deterministic behaviour:
-            self.defects = _sort_defects(self.defects)  # , element_list=self._element_list)
+            self.defects = _sort_defects(self.defects, element_list=self._element_list)
             self.defect_entries = _sort_defect_entries(
-                self.defect_entries
-            )  # , element_list=self._element_list
+                self.defect_entries, element_list=self._element_list
+            )
 
             # remove oxidation states from structures (causes deprecation warnings and issues with
             # comparison tests, also only added from oxi state guessing in defect generation so no extra
@@ -1646,10 +1689,7 @@ def __setitem__(self, key, value):
             if value.defect not in self.defects[defects_key]:
                 self.defects[defects_key].append(value.defect)
         except ValueError as value_err:
-            if (
-                "You need at least one site to construct a <class 'pymatgen.core.structure.Structure'>"
-                not in value_err.args[0]
-            ):
+            if "You need at least" not in value_err.args[0]:
                 raise value_err
 
             # just test based on names instead
@@ -1762,18 +1802,50 @@ def _sort_defect_entries(defect_entries_dict, element_list=None):
         )
         element_list = host_element_list + extrinsic_element_list
 
-    return dict(
-        sorted(
-            defect_entries_dict.items(),
-            key=lambda s: (
-                s[1].defect.defect_type.value,
-                element_list.index(_first_and_second_element(s[0])[0]),
-                element_list.index(_first_and_second_element(s[0])[1]),
-                s[0].rsplit("_", 1)[0],  # name without charge
-                s[1].charge_state,  # charge state
-            ),
+    try:
+        return dict(
+            sorted(
+                defect_entries_dict.items(),
+                key=lambda s: (
+                    s[1].defect.defect_type.value,
+                    element_list.index(_first_and_second_element(s[0])[0]),
+                    element_list.index(_first_and_second_element(s[0])[1]),
+                    s[0].rsplit("_", 1)[0],  # name without charge
+                    s[1].charge_state,  # charge state
+                ),
+            )
         )
-    )
+    except ValueError as value_err:
+        # possibly defect entries with names not in doped format, try sorting without using name:
+        try:
+            return dict(
+                sorted(
+                    defect_entries_dict.items(),
+                    key=lambda s: (
+                        s[1].defect.defect_type.value,
+                        element_list.index(
+                            _first_and_second_element(
+                                get_defect_name_from_entry(
+                                    s[1],
+                                    element_list=element_list,
+                                )
+                            )[0]
+                        ),
+                        element_list.index(
+                            _first_and_second_element(
+                                get_defect_name_from_entry(
+                                    s[1],
+                                    element_list=element_list,
+                                )
+                            )[1]
+                        ),
+                        get_defect_name_from_entry(s[1], element_list=element_list),  # name without charge
+                        s[1].charge_state,  # charge state
+                    ),
+                )
+            )
+        except ValueError:
+            raise value_err
 
 
 def _sort_defects(defects_dict, element_list=None):
@@ -1831,7 +1903,7 @@ def _get_interstitial_candidate_sites(args):
     return [*interstitial_generator._get_candidate_sites(structure)]
 
 
-# Schoenflies, Hermann-Mauguin, spgid dict: (Taken from the excellent Abipy with GNU GPL License) 🙌
+# Schoenflies, Hermann-Mauguin, spgid dict: (Taken from the excellent Abipy with GNU GPL License)
 _PTG_IDS = [
     ("C1", "1", 1),
     ("Ci", "-1", 2),
diff --git a/doped/utils/legacy_pmg/corrections.py b/doped/utils/legacy_pmg/corrections.py
index 000f51761..1162380ad 100644
--- a/doped/utils/legacy_pmg/corrections.py
+++ b/doped/utils/legacy_pmg/corrections.py
@@ -32,6 +32,25 @@
 logger = logging.getLogger(__name__)
 
 
+def _get_defect_structure_from_calc_metadata(calculation_metadata):
+    keys = [
+        "unrelaxed_defect_structure",
+        "guessed_initial_defect_structure",
+        "defect_structure",
+        "final_defect_structure",
+    ]
+
+    for key in keys:
+        defect_structure = calculation_metadata.get(key)
+        if defect_structure is not None:
+            return defect_structure
+
+    raise ValueError(
+        "No defect structure found in calculation_metadata, so cannot compute finite-size charge "
+        "correction!"
+    )
+
+
 class FreysoldtCorrection(DefectCorrection):
     """
     A class for FreysoldtCorrection class. Largely adapted from PyCDT code.
@@ -99,8 +118,8 @@ def get_correction(self, entry):
                         A list of 3 numpy arrays which contain the planar averaged
                         electrostatic potential for the defective supercell.
 
-                    initial_defect_structure (Structure) structure corresponding to
-                        initial defect supercell structure (uses Lattice for charge correction)
+                    defect_structure (Structure) structure corresponding to
+                        defect supercell structure (uses Lattice for charge correction)
 
                     defect_frac_sc_coords (3 x 1 array) Fractional coordinates of
                         defect location in supercell structure
@@ -132,7 +151,8 @@ def get_correction(self, entry):
                     np.array(entry.calculation_metadata["defect_planar_averages"][ax])
                 )
 
-        lattice = entry.calculation_metadata["initial_defect_structure"].lattice.copy()
+        defect_structure = _get_defect_structure_from_calc_metadata(entry.calculation_metadata)
+        lattice = defect_structure.lattice.copy()
         defect_frac_sc_coords = entry.sc_defect_frac_coords
 
         es_corr = self.perform_es_corr(lattice, entry.charge_state)
@@ -381,7 +401,7 @@ def plot(self, axis, title=None, saved=False):
                     transparent=True,
                 )
                 return None
-        return plt
+            return plt
 
 
 class KumagaiCorrection(DefectCorrection):
@@ -444,7 +464,7 @@ def get_correction(self, entry):
                     initial_defect_structure (Structure): Pymatgen Structure object representing
                         un-relaxed defect structure
 
-                    defect_frac_sc_coords (array): Defect Position in fractional coordinates of the
+                    defect_frac_sc_coords (array): Defect position in fractional coordinates of the
                         supercell given in bulk_structure
         Returns:
             KumagaiCorrection values as a dictionary
@@ -453,10 +473,10 @@ def get_correction(self, entry):
         bulk_atomic_site_averages = entry.calculation_metadata["bulk_atomic_site_averages"]
         defect_atomic_site_averages = entry.calculation_metadata["defect_atomic_site_averages"]
         site_matching_indices = entry.calculation_metadata["site_matching_indices"]
-        defect_sc_structure = entry.calculation_metadata["initial_defect_structure"]
+        defect_structure = _get_defect_structure_from_calc_metadata(entry.calculation_metadata)
         defect_frac_sc_coords = entry.sc_defect_frac_coords
 
-        lattice = defect_sc_structure.lattice
+        lattice = defect_structure.lattice
         volume = lattice.volume
 
         if not self.metadata["gamma"]:
@@ -504,10 +524,10 @@ def get_correction(self, entry):
         site_list = []
         for bs_ind, ds_ind in site_matching_indices:
             Vqb = -(defect_atomic_site_averages[int(ds_ind)] - bulk_atomic_site_averages[int(bs_ind)])
-            site_list.append([defect_sc_structure[int(ds_ind)], Vqb])
+            site_list.append([defect_structure[int(ds_ind)], Vqb])
 
         pot_corr = self.perform_pot_corr(
-            defect_sc_structure,
+            defect_structure,
             defect_frac_sc_coords,
             site_list,
             self.metadata["sampling_radius"],
@@ -806,15 +826,15 @@ def plot(self, title=None, saved=False):
             plt.ylabel("Potential (V)")
             plt.title(f"{title!s} Atomic Site Potential")
 
-        if saved:
-            plt.savefig(
-                f"{title!s}KumagaiESPavgPlot.pdf",
-                bbox_inches="tight",
-                backend=_get_backend("pdf"),
-                transparent=True,
-            )
-            return None
-        return plt
+            if saved:
+                plt.savefig(
+                    f"{title!s}KumagaiESPavgPlot.pdf",
+                    bbox_inches="tight",
+                    backend=_get_backend("pdf"),
+                    transparent=True,
+                )
+                return None
+            return plt
 
 
 class BandFillingCorrection(DefectCorrection):
diff --git a/doped/utils/legacy_pmg/defect_compatibility.py b/doped/utils/legacy_pmg/defect_compatibility.py
index 809b7ed76..5968816a3 100644
--- a/doped/utils/legacy_pmg/defect_compatibility.py
+++ b/doped/utils/legacy_pmg/defect_compatibility.py
@@ -117,7 +117,7 @@ def process_entry(self, defect_entry, perform_corrections=True):
         """
         for struct_key in [
             "bulk_sc_structure",
-            "initial_defect_structure",
+            "guessed_initial_defect_structure",
             "final_defect_structure",
         ]:
             if struct_key in defect_entry.calculation_metadata and isinstance(
@@ -155,13 +155,14 @@ def process_entry(self, defect_entry, perform_corrections=True):
         else:
             logger.info("Could not use any charge correction because insufficient metadata was supplied.")
 
-        if self.use_bandfilling and "bandfilling_meta" in defect_entry.calculation_metadata:
-            bfc_corr = defect_entry.calculation_metadata["bandfilling_meta"]["bandfilling_correction"]
-            defect_entry.corrections["bandfilling_correction"] = bfc_corr
-        elif self.use_bandfilling:
-            logger.info(
-                "Could not use band filling correction because insufficient metadata was supplied."
-            )
+        if self.use_bandfilling:
+            if "bandfilling_meta" in defect_entry.calculation_metadata:
+                bfc_corr = defect_entry.calculation_metadata["bandfilling_meta"]["bandfilling_correction"]
+                defect_entry.corrections["bandfilling_correction"] = bfc_corr
+            else:
+                logger.info(
+                    "Could not use band filling correction because insufficient metadata was supplied."
+                )
 
         if isinstance(defect_entry.calculation_metadata["vbm"], float) and isinstance(
             defect_entry.calculation_metadata["cbm"], float
@@ -195,7 +196,8 @@ def perform_all_corrections(self, defect_entry):
             "axis_grid",
             "bulk_planar_averages",
             "defect_planar_averages",
-            "initial_defect_structure",
+            # "unrelaxed_defect_structure", or if not present use guessed_initial_defect_structure,
+            # or defect_structure, or final_defect_structure
         ]
         run_freysoldt = len(
             set(defect_entry.calculation_metadata.keys()).intersection(required_frey_params)
@@ -211,7 +213,8 @@ def perform_all_corrections(self, defect_entry):
             "bulk_atomic_site_averages",
             "defect_atomic_site_averages",
             "site_matching_indices",
-            "initial_defect_structure",
+            # "unrelaxed_defect_structure", or if not present use guessed_initial_defect_structure,
+            # or defect_structure, or final_defect_structure
         ]
         run_kumagai = len(
             set(defect_entry.calculation_metadata.keys()).intersection(required_kumagai_params)
@@ -405,7 +408,7 @@ def delocalization_analysis(self, defect_entry):
 
         req_struct_delocal_params = [
             "final_defect_structure",
-            "initial_defect_structure",
+            "guessed_initial_defect_structure",
             "sampling_radius",
             "defect_frac_sc_coords",
         ]
@@ -529,7 +532,7 @@ def check_final_relaxed_structure_delocalized(self, defect_entry):
         same way.
         """
         structure_relax_analyze_meta = {}
-        initial_defect_structure = defect_entry.calculation_metadata["initial_defect_structure"]
+        initial_defect_structure = defect_entry.calculation_metadata["guessed_initial_defect_structure"]
         final_defect_structure = defect_entry.calculation_metadata["final_defect_structure"]
         radius_to_sample = defect_entry.calculation_metadata["sampling_radius"]
         def_frac_coords = defect_entry.calculation_metadata["defect_frac_sc_coords"]
@@ -556,7 +559,8 @@ def check_final_relaxed_structure_delocalized(self, defect_entry):
 
         if defindex is None and not isinstance(defect_entry.defect, Vacancy):
             raise ValueError(
-                "fractional coordinate for defect could not be identified in initial_defect_structure"
+                "fractional coordinate for defect could not be identified in "
+                "guessed_initial_defect_structure"
             )
 
         distdata.sort()
diff --git a/doped/utils/legacy_pmg/thermodynamics.py b/doped/utils/legacy_pmg/thermodynamics.py
index 769223185..888fb570f 100644
--- a/doped/utils/legacy_pmg/thermodynamics.py
+++ b/doped/utils/legacy_pmg/thermodynamics.py
@@ -203,7 +203,14 @@ def find_stable_charges(self):
         """
         # Old pymatgen defect-matching code: # TODO: Reconsider this approach. For now, we group based
         #  on defect entry names (which themselves should contain the information on inequivalent (
-        #  initial) defect sites)
+        #  initial) defect sites). Could match based on the entry.defect objects as was done before,
+        #  if we had a reliable way of parsing these (but in a far more efficient way than before,
+        #  just checking that the structure and site are the same rather than the old,
+        #  slow PointDefectComparator; Bonan did this via hashing to avoid the old approach (see
+        #  archived branch, but I think with updated comparisons this is unnecessary).
+        # TODO: Should have an adjustable site-displacement tolerance for matching and grouping entries?
+        #  Along with option to just group all defects of the same type and only show the lowest energy
+        #  state (equivalent to setting this displacement tolerance to infinity).
         # def similar_defects(entryset):
         #     """
         #     Used for grouping similar defects of different charges
diff --git a/doped/utils/parsing.py b/doped/utils/parsing.py
index 2b7c9521a..1b5e4c164 100644
--- a/doped/utils/parsing.py
+++ b/doped/utils/parsing.py
@@ -11,6 +11,22 @@
 from pymatgen.util.coord import pbc_diff
 
 
+def find_archived_fname(fname, raise_error=True):
+    """
+    Find a suitable filename, taking account of possible use of compression
+    software.
+    """
+    if os.path.exists(fname):
+        return fname
+    # Check for archive files
+    for ext in [".gz", ".xz", ".bz", ".lzma"]:
+        if os.path.exists(fname + ext):
+            return fname + ext
+    if raise_error:
+        raise FileNotFoundError
+    return None
+
+
 def get_vasprun(vasprun_path, **kwargs):
     """
     Read the vasprun.xml(.gz) file as a pymatgen Vasprun object.
@@ -18,15 +34,16 @@ def get_vasprun(vasprun_path, **kwargs):
     vasprun_path = str(vasprun_path)  # convert to string if Path object
     warnings.filterwarnings(
         "ignore", category=UnknownPotcarWarning
-    )  # Ignore POTCAR warnings when loading vasprun.xml
+    )  # Ignore unknown POTCAR warnings when loading vasprun.xml
     # pymatgen assumes the default PBE with no way of changing this within get_vasprun())
     warnings.filterwarnings("ignore", message="No POTCAR file with matching TITEL fields")
-    if os.path.exists(vasprun_path) and os.path.isfile(vasprun_path):
-        vasprun = Vasprun(vasprun_path, **kwargs)
-    else:
+    try:
+        vasprun = Vasprun(find_archived_fname(vasprun_path), **kwargs)
+    except FileNotFoundError:
         raise FileNotFoundError(
-            f"vasprun.xml file not found at {vasprun_path}. Needed for parsing calculation output."
-        )
+            f"vasprun.xml or compressed version (.gz/.xz/.bz/.lzma) not found at {vasprun_path}("
+            f".gz/.xz/.bz/.lzma). Needed for parsing calculation output!"
+        ) from None
     return vasprun
 
 
@@ -35,13 +52,13 @@ def get_locpot(locpot_path):
     Read the LOCPOT(.gz) file as a pymatgen Locpot object.
     """
     locpot_path = str(locpot_path)  # convert to string if Path object
-    if os.path.exists(locpot_path) and os.path.isfile(locpot_path):
-        locpot = Locpot.from_file(locpot_path)
-    else:
+    try:
+        locpot = Locpot.from_file(find_archived_fname(locpot_path))
+    except FileNotFoundError:
         raise FileNotFoundError(
-            f"LOCPOT file not found at {locpot_path}. Needed for calculating the Freysoldt (FNV) "
-            f"image charge correction."
-        )
+            f"LOCPOT or compressed version not found at (.gz/.xz/.bz/.lzma) not found at {locpot_path}("
+            f".gz/.xz/.bz/.lzma). Needed for calculating the Freysoldt (FNV) image charge correction!"
+        ) from None
     return locpot
 
 
@@ -87,7 +104,7 @@ def get_defect_type_and_composition_diff(bulk, defect):
     structure.
 
     Contributed by Dr. Alex Ganose (@ Imperial Chemistry) and refactored for
-    extrinsic species.
+    extrinsic species and code efficiency/robustness improvements.
     """
     bulk_comp = bulk.composition.get_el_amt_dict()
     defect_comp = defect.composition.get_el_amt_dict()
@@ -116,10 +133,13 @@ def get_defect_site_idxs_and_unrelaxed_structure(
     bulk, defect, defect_type, composition_diff, unique_tolerance=1
 ):
     """
-    Get the defect site and unrelaxed structure.
+    Get the defect site and unrelaxed structure, where "unrelaxed structure"
+    corresponds to the pristine defect supercell structure for
+    vacancies/substitutions, and the pristine bulk structure with the _final_
+    relaxed interstitial site for interstitials.
 
     Contributed by Dr. Alex Ganose (@ Imperial Chemistry) and refactored for
-    extrinsic species.
+    extrinsic species and code efficiency/robustness improvements.
     """
 
     def get_species_from_composition_diff(composition_diff, el_change):
@@ -364,24 +384,20 @@ def get_site_mapping_indices(structure_a: Structure, structure_b: Structure, thr
     return min_dist_with_index
 
 
-def reorder_unrelaxed_structure(
-    unrelaxed_structure: Structure, initial_relax_structure: Structure, threshold=2.0
-):
+def reorder_s1_like_s2(s1_structure: Structure, s2_structure: Structure, threshold=2.0):
     """
-    Reset the position of a partially relaxed structure to its unrelaxed
-    positions.
+    Reorder the atoms of a (relaxed) structure, s1, to match the ordering of
+    the atoms in s2_structure.
 
-    The template structure may have a different species ordering to the
-    `input_structure`.
+    s1/s2 structures may have a different species orderings.
     """
     # Obtain site mapping between the initial_relax_structure and the unrelaxed structure
-    mapping = get_site_mapping_indices(initial_relax_structure, unrelaxed_structure, threshold=threshold)
+    mapping = get_site_mapping_indices(s2_structure, s1_structure, threshold=threshold)
 
-    # Reorder the unrelaxed_structure so it matches the ordering of the initial_relax_structure (
-    # from the actual calculation)
-    reordered_sites = [unrelaxed_structure[tmp[2]] for tmp in mapping]
+    # Reorder s1_structure so that it matches the ordering of s2_structure
+    reordered_sites = [s1_structure[tmp[2]] for tmp in mapping]
     new_structure = Structure.from_sites(reordered_sites)
 
-    assert len(new_structure) == len(unrelaxed_structure)
+    assert len(new_structure) == len(s1_structure)
 
     return new_structure
diff --git a/doped/utils/wyckoff.py b/doped/utils/wyckoff.py
index d0df1d9c1..c0e436e92 100644
--- a/doped/utils/wyckoff.py
+++ b/doped/utils/wyckoff.py
@@ -8,28 +8,242 @@
 """
 
 import os
+from typing import Optional
 
 import numpy as np
 from pymatgen.analysis.structure_matcher import ElementComparator, StructureMatcher
+from pymatgen.core.operations import SymmOp
 from pymatgen.core.structure import PeriodicSite, Structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.transformations.standard_transformations import SupercellTransformation
+from pymatgen.util.coord import pbc_diff
 from sympy import Eq, simplify, solve, symbols
 
 
-def _round_floats(obj):
+def _round_floats(obj, places=5):
     """
-    Recursively round floats in a dictionary to 5 decimal places.
+    Recursively round floats in a dictionary to `places` decimal places.
     """
     if isinstance(obj, float):
-        return round(obj, 5) + 0.0
+        return _custom_round(obj, places) + 0.0
     if isinstance(obj, dict):
-        return {k: _round_floats(v) for k, v in obj.items()}
+        return {k: _round_floats(v, places) for k, v in obj.items()}
     if isinstance(obj, (list, tuple)):
-        return [_round_floats(x) for x in obj]
+        return [_round_floats(x, places) for x in obj]
     return obj
 
 
+def _custom_round(number: float, decimals: int = 3):
+    """
+    Custom rounding function that rounds numbers to a specified number of
+    decimals, if that rounded number is within 0.15*10^(-decimals) of the
+    original number, else rounds to [decimals+1] decimals.
+
+    Primarily because float rounding with pymatgen/numpy
+    can give cell coordinates of 0.5001 instead of 0.5
+    etc, but also can have coordinates of e.g. 0.6125
+    that should not be rounded to 0.613.
+
+    Args:
+        number (float): The number to round
+        decimals (int):
+            The number of decimals to round to (default: 3)
+
+    Returns:
+        float: The rounded number
+    """
+    rounded_number = round(number, decimals)
+    if abs(rounded_number - number) < 0.15 * float(10) ** (-decimals):
+        return rounded_number
+
+    return round(number, decimals + 1)
+
+
+_vectorized_custom_round = np.vectorize(_custom_round)
+
+
+def _frac_coords_sort_func(coords):
+    """
+    Sorting function to apply on an iterable of fractional coordinates, where
+    entries are sorted by the number of x, y, z that are (almost) equal (i.e.
+    between 0 and 3), then by the magnitude of x+y+z, then by the magnitudes of
+    x, y and z.
+    """
+    coords_for_sorting = _vectorized_custom_round(
+        np.mod(_vectorized_custom_round(coords), 1)
+    )  # to unit cell
+    num_equals = sum(
+        np.isclose(coords_for_sorting[i], coords_for_sorting[j], atol=1e-3)
+        for i in range(len(coords_for_sorting))
+        for j in range(i + 1, len(coords_for_sorting))
+    )
+    magnitude = _custom_round(np.linalg.norm(coords_for_sorting))
+    return (-num_equals, magnitude, *np.abs(coords_for_sorting))
+
+
+def _get_sga(struct, symprec=0.01):
+    """
+    Get a SpacegroupAnalyzer object of the input structure, dynamically
+    adjusting symprec if needs be.
+    """
+    sga = SpacegroupAnalyzer(struct, symprec)  # default symprec of 0.01
+    if sga.get_symmetry_dataset() is not None:
+        return sga
+
+    for trial_symprec in [0.1, 0.001, 1, 0.0001]:  # go one up first, then down, then criss-cross (cha cha)
+        sga = SpacegroupAnalyzer(struct, symprec=trial_symprec)  # go one up first
+        if sga.get_symmetry_dataset() is not None:
+            return sga
+
+    raise ValueError("Could not get SpacegroupAnalyzer object of input structure!")  # well shiiii...
+
+
+def _get_all_equiv_sites(frac_coords, struct, symm_ops=None):
+    """
+    Get all equivalent sites of the input fractional coordinates in struct.
+    """
+    if symm_ops is None:
+        sga = _get_sga(struct)
+        symm_ops = sga.get_symmetry_operations()
+
+    dummy_site = PeriodicSite("X", frac_coords, struct.lattice)
+    struct_with_x = struct.copy()
+    struct_with_x.sites += [dummy_site]
+
+    x_sites = []
+    for symm_op in symm_ops:
+        transformed_struct = struct_with_x.copy()
+        transformed_struct.apply_operation(symm_op, fractional=True)
+        x_site = transformed_struct[-1].to_unit_cell()
+        # if pbc_diff norm is >0.01 for all other sites in x_sites, add x_site to x_sites:
+        if (
+            all(
+                np.linalg.norm(pbc_diff(x_site.frac_coords, other_x_site.frac_coords)) > 0.01
+                for other_x_site in x_sites
+            )
+            or not x_sites
+        ):
+            x_sites.append(x_site)
+
+    return x_sites
+
+
+def _get_symm_dataset_of_struc_with_all_equiv_sites(frac_coords, struct, symm_ops=None):
+    unique_sites = _get_all_equiv_sites(frac_coords, struct, symm_ops)
+    sga_with_all_X = _get_sga_with_all_X(struct, unique_sites)
+    return sga_with_all_X.get_symmetry_dataset(), unique_sites
+
+
+def _get_sga_with_all_X(struct, unique_sites):
+    """
+    Add all sites in unique_sites to a _copy_ of struct and return
+    SpacegroupAnalyzer of this new structure.
+    """
+    struct_with_all_X = struct.copy()
+    struct_with_all_X.sites += unique_sites
+    return _get_sga(struct_with_all_X)
+
+
+def _get_equiv_frac_coords_in_primitive(
+    frac_coords, supercell, primitive, symm_ops=None, equiv_coords=True
+):
+    """
+    Get an equivalent fractional coordinates of frac_coords in supercell, in
+    the primitive cell.
+
+    Also returns a list of equivalent fractional coords in the primitive cell
+    if equiv_coords is True.
+    """
+    unique_sites = _get_all_equiv_sites(frac_coords, supercell, symm_ops)
+    sga_with_all_X = _get_sga_with_all_X(supercell, unique_sites)
+
+    prim_with_all_X = get_primitive_structure(sga_with_all_X, ignored_species=["X"])
+
+    # ensure matched to primitive structure:
+    rotated_struct, matrix = _rotate_and_get_supercell_matrix(prim_with_all_X, primitive)
+    primitive_with_all_X = rotated_struct * matrix
+
+    sm = StructureMatcher(primitive_cell=False, ignored_species=["X"], comparator=ElementComparator())
+    s2_like_s1 = sm.get_s2_like_s1(primitive, primitive_with_all_X)
+    s2_really_like_s1 = Structure.from_sites(
+        [  # sometimes this get_s2_like_s1 doesn't work properly due to different (but equivalent) lattice
+            PeriodicSite(  # vectors (e.g. a=(010) instead of (100) etc.), so do this to be sure
+                site.specie,
+                site.frac_coords,
+                primitive.lattice,
+                to_unit_cell=True,
+            )
+            for site in s2_like_s1.sites
+        ]
+    )
+
+    prim_coord_list = [
+        _vectorized_custom_round(np.mod(_vectorized_custom_round(site.frac_coords), 1))
+        for site in s2_really_like_s1.sites
+        if site.specie.symbol == "X"
+    ]
+
+    return (  # sort with _frac_coords_sort_func
+        sorted(prim_coord_list, key=_frac_coords_sort_func)[0]
+        if equiv_coords
+        else sorted(prim_coord_list, key=_frac_coords_sort_func)[0],
+        prim_coord_list,
+    )
+
+
+def _rotate_and_get_supercell_matrix(prim_struct, target_struct):
+    """
+    Rotates the input prim_struct to match the target_struct orientation, and
+    returns the supercell matrix to convert from the rotated prim_struct to the
+    target_struct.
+    """
+    # first rotate primitive structure to match target structure:
+    mapping = prim_struct.lattice.find_mapping(target_struct.lattice)
+    rotation_matrix = mapping[1]
+    if np.allclose(rotation_matrix, -1 * np.eye(3)):
+        # pymatgen sometimes gives a rotation matrix of -1 * identity matrix, which is
+        # equivalent to no rotation. Just use the identity matrix instead.
+        rotation_matrix = np.eye(3)
+        supercell_matrix = -1 * mapping[2]
+    else:
+        supercell_matrix = mapping[2]
+    rotation_symmop = SymmOp.from_rotation_and_translation(
+        rotation_matrix=rotation_matrix.T
+    )  # Transpose = inverse of rotation matrices (orthogonal matrices), better numerical
+    # stability
+    output_prim_struct = prim_struct.copy()
+    output_prim_struct.apply_operation(rotation_symmop)
+    clean_prim_struct_dict = _round_floats(output_prim_struct.as_dict())
+    return Structure.from_dict(clean_prim_struct_dict), supercell_matrix
+
+
+def get_wyckoff(frac_coords, struct, symm_ops: Optional[list] = None, equiv_sites=False):
+    """
+    Get the Wyckoff label of the input fractional coordinates in the input
+    structure. If the symmetry operations of the structure have already been
+    computed, these can be input as a list to speed up the calculation.
+
+    Args:
+        frac_coords:
+            Fractional coordinates of the site to get the Wyckoff label of.
+        struct:
+            pymatgen Structure object for which frac_coords corresponds to.
+        symm_ops:
+            List of pymatgen SymmOps of the structure. If None (default),
+            will recompute these from the input struct.
+        equiv_sites:
+            If True, also returns a list of equivalent sites in struct.
+    """
+    symm_dataset, unique_sites = _get_symm_dataset_of_struc_with_all_equiv_sites(
+        frac_coords, struct, symm_ops
+    )
+    conv_cell_factor = len(symm_dataset["std_positions"]) / len(symm_dataset["wyckoffs"])
+    multiplicity = int(conv_cell_factor * len(unique_sites))
+    wyckoff_label = f"{multiplicity}{symm_dataset['wyckoffs'][-1]}"
+
+    return wyckoff_label, unique_sites if equiv_sites else wyckoff_label
+
+
 def _struc_sorting_func(struct):
     """
     Sort by the sum of the fractional coordinates, then by the magnitudes of
@@ -37,32 +251,34 @@ def _struc_sorting_func(struct):
     summed magnitude of all x coordinates, then y coordinates, then z
     coordinates.
     """
+    struct_for_sorting = Structure.from_dict(_round_floats(struct.as_dict(), 3))
+
     # get summed magnitudes of x=y=z coords:
-    matching_coords = struct.frac_coords[  # Find the coordinates where x = y = z:
-        (struct.frac_coords[:, 0] == struct.frac_coords[:, 1])
-        & (struct.frac_coords[:, 1] == struct.frac_coords[:, 2])
+    matching_coords = struct_for_sorting.frac_coords[  # Find the coordinates where x = y = z:
+        (struct_for_sorting.frac_coords[:, 0] == struct_for_sorting.frac_coords[:, 1])
+        & (struct_for_sorting.frac_coords[:, 1] == struct_for_sorting.frac_coords[:, 2])
     ]
     xyz_sum_magnitudes = np.sum(np.linalg.norm(matching_coords, axis=1))
 
     # get summed magnitudes of x=y / y=z / x=z coords:
-    matching_coords = struct.frac_coords[
-        (struct.frac_coords[:, 0] == struct.frac_coords[:, 1])
-        | (struct.frac_coords[:, 1] == struct.frac_coords[:, 2])
-        | (struct.frac_coords[:, 0] == struct.frac_coords[:, 2])
+    matching_coords = struct_for_sorting.frac_coords[
+        (struct_for_sorting.frac_coords[:, 0] == struct_for_sorting.frac_coords[:, 1])
+        | (struct_for_sorting.frac_coords[:, 1] == struct_for_sorting.frac_coords[:, 2])
+        | (struct_for_sorting.frac_coords[:, 0] == struct_for_sorting.frac_coords[:, 2])
     ]
     xy_sum_magnitudes = np.sum(np.linalg.norm(matching_coords, axis=1))
 
     return (
-        np.sum(struct.frac_coords),
+        np.sum(struct_for_sorting.frac_coords),
         xyz_sum_magnitudes,
         xy_sum_magnitudes,
-        np.sum(struct.frac_coords[:, 0]),
-        np.sum(struct.frac_coords[:, 1]),
-        np.sum(struct.frac_coords[:, 2]),
+        np.sum(struct_for_sorting.frac_coords[:, 0]),
+        np.sum(struct_for_sorting.frac_coords[:, 1]),
+        np.sum(struct_for_sorting.frac_coords[:, 2]),
     )
 
 
-def get_primitive_structure(sga):
+def get_primitive_structure(sga, ignored_species: Optional[list] = None):
     """
     Get a consistent/deterministic primitive structure from a
     SpacegroupAnalyzer object.
@@ -72,15 +288,32 @@ def get_primitive_structure(sga):
     conventions/definitions, take the one with the lowest summed norm of the
     fractional coordinates of the sites (i.e. favour Cd (0,0,0) and Te
     (0.25,0.25,0.25) over Cd (0,0,0) and Te (0.75,0.75,0.75) for F-43m CdTe).
+
+    If ignored_species is set, then the sorting function used to determine the
+    ideal primitive structure will ignore sites with species in
+    ignored_species.
     """
     possible_prim_structs = []
     for _i in range(4):
         struct = sga.get_primitive_standard_structure()
         possible_prim_structs.append(struct)
-        sga = SpacegroupAnalyzer(struct, symprec=1e-2)
+        sga = _get_sga(struct, sga._symprec)  # use same symprec
+
+    if ignored_species is not None:
+        pruned_possible_prim_structs = [
+            Structure.from_sites([site for site in struct if site.specie.symbol not in ignored_species])
+            for struct in possible_prim_structs
+        ]
+    else:
+        pruned_possible_prim_structs = possible_prim_structs
+
+    # sort and return indices:
+    sorted_indices = sorted(
+        range(len(pruned_possible_prim_structs)),
+        key=lambda i: _struc_sorting_func(pruned_possible_prim_structs[i]),
+    )
 
-    possible_prim_structs = sorted(possible_prim_structs, key=_struc_sorting_func)
-    return Structure.from_dict(_round_floats(possible_prim_structs[0].as_dict()))
+    return Structure.from_dict(_round_floats(possible_prim_structs[sorted_indices[0]].as_dict()))
 
 
 def get_spglib_conv_structure(sga):
@@ -101,7 +334,7 @@ def get_spglib_conv_structure(sga):
     for _i in range(4):
         struct = sga.get_conventional_standard_structure()
         possible_conv_structs_and_sgas.append((struct, sga))
-        sga = SpacegroupAnalyzer(sga.get_primitive_standard_structure(), symprec=1e-2)
+        sga = _get_sga(sga.get_primitive_standard_structure(), symprec=sga._symprec)
 
     possible_conv_structs_and_sgas = sorted(
         possible_conv_structs_and_sgas, key=lambda x: _struc_sorting_func(x[0])
@@ -132,7 +365,7 @@ def get_BCS_conventional_structure(structure, pbar=None, return_wyckoff_dict=Fal
     """
     struc_wout_oxi = structure.copy()
     struc_wout_oxi.remove_oxidation_states()
-    sga = SpacegroupAnalyzer(struc_wout_oxi, symprec=1e-2)
+    sga = _get_sga(struc_wout_oxi)
     conventional_structure, conv_sga = get_spglib_conv_structure(sga)
 
     wyckoff_label_dict = get_wyckoff_dict_from_sgn(conv_sga.get_space_group_number())
@@ -200,7 +433,7 @@ def get_conv_cell_site(defect_entry):
     prim_struct_with_X.remove_oxidation_states()
     prim_struct_with_X.append("X", defect_entry.defect.site.frac_coords, coords_are_cartesian=False)
 
-    sga = SpacegroupAnalyzer(bulk_prim_structure)
+    sga = _get_sga(bulk_prim_structure)
     # convert to match sga primitive structure first:
     sm = StructureMatcher(primitive_cell=False, ignored_species=["X"], comparator=ElementComparator())
     sga_prim_struct = sga.get_primitive_standard_structure()
@@ -240,7 +473,7 @@ def get_conv_cell_site(defect_entry):
     # Wyckoff dict and choose the conventional site based on that anyway (in the DefectsGenerator
     # initialisation)
     conv_cell_site.to_unit_cell()
-    conv_cell_site.frac_coords = np.round(conv_cell_site.frac_coords, 5)
+    conv_cell_site.frac_coords = _vectorized_custom_round(conv_cell_site.frac_coords)
 
     return conv_cell_site
 
@@ -268,7 +501,7 @@ def get_wyckoff_dict_from_sgn(sgn):
     number.
     """
     datafile = _get_wyckoff_datafile()
-    with open(datafile) as f:
+    with open(datafile, encoding="utf-8") as f:
         wyckoff = _read_wyckoff_datafile(sgn, f)
 
     wyckoff_label_coords_dict = {}
@@ -323,7 +556,7 @@ def get_wyckoff_label_and_equiv_coord_list(
                     "must be provided."
                 )
             # get sgn from primitive unit cell of bulk structure:
-            sgn = SpacegroupAnalyzer(defect_entry.defect.structure).get_space_group_number()
+            sgn = _get_sga(defect_entry.defect.structure).get_space_group_number()
 
         wyckoff_dict = get_wyckoff_dict_from_sgn(sgn)
 
@@ -364,7 +597,8 @@ def find_closest_match(defect_site, wyckoff_label_coords_dict):
                 # convert coords in subbed_coord_list to unit cell, by rounding to 5 decimal places and
                 # then modding by 1:
                 subbed_coord_list = [
-                    np.mod(np.round(coord_array, 4), 1) for coord_array in subbed_coord_list
+                    _vectorized_custom_round(np.mod(_vectorized_custom_round(coord_array, 5), 1))
+                    for coord_array in subbed_coord_list
                 ]
                 return label, subbed_coord_list
 
diff --git a/doped/utils/wyckpos.dat b/doped/utils/wyckpos.dat
index cf523d1bb..98661c456 100644
--- a/doped/utils/wyckpos.dat
+++ b/doped/utils/wyckpos.dat
@@ -1,11 +1,11 @@
 ! Database for the Wyckoff positions.
 ! Find the details in http://www.cryst.ehu.es/cryst/
-!                                         !         additional positions
-! For example:                            !        ↙      ↙
-! 21 (0,0,0)(1/2,1/2,0)      spacegroup → ! 21 (0,0,0)(1/2,1/2,0)
-! a 2 222 (0,0,0)        Wyckoff letter → ! a 2 222 (0,0,0) ← Wyckoff position
-! b 2 222 (0,1/2,0)                       ! b ↑   ↖ site symmetry
-! c 2 222 (1/2,0,1/2)                     ! c Multiplicity
+!                                         !
+! For example:                            !    Additional positions:
+! 21 (0,0,0)(1/2,1/2,0)       Spacegroup: ! 21 (0,0,0)(1/2,1/2,0)
+! a 2 222 (0,0,0)         Wyckoff letter: ! a 2 222 (0,0,0)
+! b 2 222 (0,1/2,0)                       ! Letter, Multiplicity, Site symmetry, Wyckoff position
+! c 2 222 (1/2,0,1/2)                     ! c
 ! d 2 222 (0,0,1/2)                       ! d ...
 ! e 4 2.. (x,0,0)(-x,0,0)                 ! ..
 ! f 4 2.. (x,0,1/2)(-x,0,1/2)
diff --git a/doped/vasp.py b/doped/vasp.py
index c4f7e2cd2..63269d59d 100644
--- a/doped/vasp.py
+++ b/doped/vasp.py
@@ -244,13 +244,6 @@ def poscar(self) -> Poscar:
         """
         return Poscar(self.structure, comment=self.poscar_comment)
 
-    @property
-    def structure(self):
-        """
-        :return: pymatgen Structure.
-        """
-        return self._structure
-
     @property
     def kpoints(self):
         """
diff --git a/pyproject.toml b/pyproject.toml
index efbebccda..53f5a6ec6 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,6 @@
 [project]
 name = "doped"
-version = "2.0.3"
+version = "2.0.4"
 description = "Python package to setup, process and analyse solid-state defect calculations with VASP"
 authors = [{name = "Seán Kavanagh", email = "sean.kavanagh.19@ucl.ac.uk"}]
 readme = "README.md"
diff --git a/tests/data/agcu_defect_gen.json b/tests/data/agcu_defect_gen.json
index 6b4e86f3b..3bdc16fac 100644
--- a/tests/data/agcu_defect_gen.json
+++ b/tests/data/agcu_defect_gen.json
@@ -1 +1 @@
-{"@module": "doped.generation", "@class": "DefectsGenerator", "defects": {"vacancies": [{"@module": "doped.core", "@class": "Vacancy", "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.2331, -1.27633, 0.0], [4.2331, 1.27633, 0.0], [3.84827, 0.0, 2.17691]], "pbc": [true, true, true], "a": 4.421329424381314, "b": 4.421329424381314, "c": 4.421325495934449, "alpha": 33.55732047957441, "beta": 33.55732047957441, "gamma": 33.55736751190186, "volume": 23.52296029528786}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [6.157235, 0.0, 1.088455], "properties": {}, "label": "Ag"}], "@version": null}, "site": {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[4.2331, -1.27633, 0.0], [4.2331, 1.27633, 0.0], [3.84827, 0.0, 2.17691]], "pbc": [true, true, true]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}, "label": "Cu", "@version": null}, "symprec": 0.01, "angle_tolerance": 5, "multiplicity": 1, "equivalent_sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[4.2331, -1.27633, 0.0], [4.2331, 1.27633, 0.0], [3.84827, 0.0, 2.17691]], "pbc": [true, true, true]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}, "label": "Cu", "@version": null}], "user_charges": [], "oxi_state": 0, "conventional_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.27633, -2.21067, 0.0], [1.27633, 2.21067, 0.0], [0.0, 0.0, 12.5054]], "pbc": [true, true, true], "a": 2.552661379384269, "b": 2.552661379384269, "c": 12.5054, "alpha": 90.0, "beta": 90.0, "gamma": 120.00003575065664, "volume": 70.56908370746388}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.33333000000000007], "xyz": [1.27633, -0.7369047377999999, 4.168424982000001], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.33333, 0.66667, 0.6666700000000001], "xyz": [1.27633, 0.7369047378, 8.336975018], "properties": {}, "label": "Cu"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.33333, 0.66667, 0.16667], "xyz": [1.27633, 0.7369047378, 2.084275018], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 6.2527], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.8333300000000001], "xyz": [1.27633, -0.7369047377999999, 10.421124982000002], "properties": {}, "label": "Ag"}], "@version": null}, "conv_cell_frac_coords": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.0, 0.0, 0.0]}, "equiv_conv_cell_frac_coords": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[0.0, 0.0, 0.0], [0.6667, 0.3333, 0.3333], [0.3333, 0.6667, 0.6667]]}, "_BilbaoCS_conv_cell_vector_mapping": [0, 1, 2], "wyckoff": "3a", "@version": null}, {"@module": "doped.core", "@class": "Vacancy", "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.2331, -1.27633, 0.0], [4.2331, 1.27633, 0.0], [3.84827, 0.0, 2.17691]], "pbc": [true, true, true], "a": 4.421329424381314, "b": 4.421329424381314, "c": 4.421325495934449, "alpha": 33.55732047957441, "beta": 33.55732047957441, "gamma": 33.55736751190186, "volume": 23.52296029528786}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [6.157235, 0.0, 1.088455], "properties": {}, "label": "Ag"}], "@version": null}, "site": {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[4.2331, -1.27633, 0.0], [4.2331, 1.27633, 0.0], [3.84827, 0.0, 2.17691]], "pbc": [true, true, true]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}, "label": "Ag", "@version": null}, "symprec": 0.01, "angle_tolerance": 5, "multiplicity": 1, "equivalent_sites": [{"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[4.2331, -1.27633, 0.0], [4.2331, 1.27633, 0.0], [3.84827, 0.0, 2.17691]], "pbc": [true, true, true]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}, "label": "Ag", "@version": null}], "user_charges": [], "oxi_state": 0, "conventional_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.27633, -2.21067, 0.0], [1.27633, 2.21067, 0.0], [0.0, 0.0, 12.5054]], "pbc": [true, true, true], "a": 2.552661379384269, "b": 2.552661379384269, "c": 12.5054, "alpha": 90.0, "beta": 90.0, "gamma": 120.00003575065664, "volume": 70.56908370746388}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.33333000000000007], "xyz": [1.27633, -0.7369047377999999, 4.168424982000001], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.33333, 0.66667, 0.6666700000000001], "xyz": [1.27633, 0.7369047378, 8.336975018], "properties": {}, "label": "Cu"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.33333, 0.66667, 0.16667], "xyz": [1.27633, 0.7369047378, 2.084275018], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 6.2527], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.8333300000000001], "xyz": [1.27633, -0.7369047377999999, 10.421124982000002], "properties": {}, "label": "Ag"}], "@version": null}, "conv_cell_frac_coords": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.0, 0.0, 0.5]}, "equiv_conv_cell_frac_coords": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[0.0, 0.0, 0.5], [0.3333, 0.6667, 0.1667], [0.6667, 0.3333, 0.8333]]}, "_BilbaoCS_conv_cell_vector_mapping": [0, 1, 2], "wyckoff": "3b", "@version": null}], "substitutions": [{"@module": "doped.core", "@class": "Substitution", "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.2331, -1.27633, 0.0], [4.2331, 1.27633, 0.0], [3.84827, 0.0, 2.17691]], "pbc": [true, true, true], "a": 4.421329424381314, "b": 4.421329424381314, "c": 4.421325495934449, "alpha": 33.55732047957441, "beta": 33.55732047957441, "gamma": 33.55736751190186, "volume": 23.52296029528786}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [6.157235, 0.0, 1.088455], "properties": {}, "label": "Ag"}], "@version": null}, "site": {"species": [{"element": "Cu", "oxidation_state": null, "spin": null, "properties": {"spin": null}, "occu": 1}], "abc": [0.5, 0.5, 0.5], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[4.2331, -1.27633, 0.0], [4.2331, 1.27633, 0.0], [3.84827, 0.0, 2.17691]], "pbc": [true, true, true]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}, "label": "Cu", "@version": null}, 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\ No newline at end of file
diff --git a/tests/data/cd_i_supercell_defect_gen.json.REMOVED.git-id b/tests/data/cd_i_supercell_defect_gen.json.REMOVED.git-id
index d44049499..5e663561a 100644
--- a/tests/data/cd_i_supercell_defect_gen.json.REMOVED.git-id
+++ b/tests/data/cd_i_supercell_defect_gen.json.REMOVED.git-id
@@ -1 +1 @@
-cd327295eb0f146015d17a08c1e7005e66305890
\ No newline at end of file
+89368a7cf0f03f062a64854f6a34c4fec4e69979
\ No newline at end of file
diff --git a/tests/data/cdte_defect_gen.json b/tests/data/cdte_defect_gen.json
index 9e1497929..a41df160b 100644
--- a/tests/data/cdte_defect_gen.json
+++ b/tests/data/cdte_defect_gen.json
@@ -1 +1 @@
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"properties": {}, "label": "Cd"}, {"species": [{"element": "Te", "occu": 1}], "abc": [1.25, 0.25, 0.25], "xyz": [1.635163, 4.905489, 4.905489], "properties": {}, "label": "Te"}], "@version": null}, "extrinsic": [], "interstitial_coords": [], "prim_interstitial_coords": null, "generate_supercell": true, "charge_state_gen_kwargs": {}, "supercell_gen_kwargs": {}, "interstitial_gen_kwargs": {}, "target_frac_coords": [0.5, 0.5, 0.5], "primitive_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[0.0, 3.270326, 3.270326], [3.270326, 0.0, 3.270326], [3.270326, 3.270326, 0.0]], "pbc": [true, true, true], "a": 4.6249393825813545, "b": 4.6249393825813545, "c": 4.6249393825813545, "alpha": 60.00000000000001, "beta": 60.00000000000001, "gamma": 60.00000000000001, "volume": 69.9524833976044}, "properties": {}, "sites": [{"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.25, 0.25, 0.25], "xyz": [1.635163, 1.635163, 1.635163], "properties": {}, "label": "Te"}], "@version": null}, "supercell_matrix": {"@module": "numpy", "@class": "array", "dtype": "int64", "data": [[-2, 2, 2], [2, -2, 2], [2, 2, -2]]}, "bulk_supercell": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[13.081304, 0.0, 0.0], [0.0, 13.081304, 0.0], [0.0, 0.0, 13.081304]], "pbc": [true, true, true], "a": 13.081304, "b": 13.081304, "c": 13.081304, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 2238.4794687233407}, "properties": {}, "sites": [{"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [6.540652, 0.0, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.7499999999999999, 0.25, 0.0], "xyz": [9.810977999999999, 3.270326, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.7499999999999999, 0.0, 0.25], "xyz": [9.810977999999999, 0.0, 3.270326], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.25, 0.25, 0.0], "xyz": [3.270326, 3.270326, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [6.540652, 6.540652, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.7499999999999999, 0.7499999999999999, 0.0], "xyz": [9.810977999999999, 9.810977999999999, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.25, 0.0, 0.25], "xyz": [3.270326, 0.0, 3.270326], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.25, 0.25], "xyz": [6.540652, 3.270326, 3.270326], "properties": {}, "label": "Cd"}, {"species": 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0.25], "xyz": [0.0, 3.270326, 3.270326], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.25, 0.5, 0.25], "xyz": [3.270326, 6.540652, 3.270326], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.7499999999999999, 0.25], "xyz": [6.540652, 9.810977999999999, 3.270326], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 6.540652], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.25, 0.25, 0.5], "xyz": [3.270326, 3.270326, 6.540652], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [6.540652, 6.540652, 6.540652], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.7499999999999999, 0.7499999999999999, 0.5], "xyz": [9.810977999999999, 9.810977999999999, 6.540652], "properties": {}, "label": "Cd"}, {"species": 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"occu": 1}], "abc": [0.0, 0.25, 0.7499999999999999], "xyz": [0.0, 3.270326, 9.810977999999999], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.25, 0.5, 0.7499999999999999], "xyz": [3.270326, 6.540652, 9.810977999999999], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.7499999999999999, 0.7499999999999999], "xyz": [6.540652, 9.810977999999999, 9.810977999999999], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.7499999999999999, 0.7499999999999999], "xyz": [0.0, 9.810977999999999, 9.810977999999999], "properties": {}, "label": "Cd"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.625, 0.125, 0.125], "xyz": [8.175815, 1.635163, 1.635163], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.875, 0.37499999999999994, 0.125], "xyz": [11.446140999999999, 4.905488999999999, 1.635163], "properties": {}, "label": "Te"}, 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"properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.125, 0.875, 0.875], "xyz": [1.635163, 11.446140999999999, 11.446140999999999], "properties": {}, "label": "Te"}], "@version": null}, "_element_list": ["Cd", "Te"], "conventional_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.540652, 0.0, 0.0], [0.0, 6.540652, 0.0], [0.0, 0.0, 6.540652]], "pbc": [true, true, true], "a": 6.540652, "b": 6.540652, "c": 6.540652, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 279.8099335904176}, "properties": {}, "sites": [{"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.270326, 3.270326], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.270326, 0.0, 3.270326], "properties": {}, "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.270326, 3.270326, 0.0], "properties": {}, "label": "Cd"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.635163, 1.635163, 1.635163], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.25, 0.7499999999999999, 0.7499999999999999], "xyz": [1.635163, 4.905488999999999, 4.905488999999999], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.7499999999999999, 0.25, 0.7499999999999999], "xyz": [4.905488999999999, 1.635163, 4.905488999999999], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.7499999999999999, 0.7499999999999999, 0.25], "xyz": [4.905488999999999, 4.905488999999999, 1.635163], "properties": {}, "label": "Te"}], "@version": null}, "_BilbaoCS_conv_cell_vector_mapping": [0, 1, 2], "@version": null}
\ No newline at end of file
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/INCAR b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/INCAR
new file mode 100644
index 000000000..520d31d3c
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/INCAR
@@ -0,0 +1,25 @@
+AEXX = 0.25
+ALGO = Normal # change to all if zhegv, fexcp/f or zbrent errors encountered
+EDIFF = 1e-05
+EDIFFG = -0.01
+ENCUT = 350
+GGA = Pe
+HFSCREEN = 0.208
+IBRION = 1
+ICORELEVEL = 0  # needed if using the kumagai-oba (efnv) anisotropic charge correction scheme
+ISIF = 2
+ISMEAR = 0
+ISPIN = 2
+ISYM = 0  # symmetry breaking extremely likely for defects
+LASPH = True
+LHFCALC = True
+LMAXMIX = 4
+LORBIT = 14
+LVHAR = True
+NCORE = 16
+NEDOS = 2000
+NSW = 1
+POTIM = 0.2
+PREC = Accurate
+PRECFOCK = Fast
+SIGMA = 0.05
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/KPOINTS b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/KPOINTS
new file mode 100644
index 000000000..b9a10fced
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/KPOINTS
@@ -0,0 +1,4 @@
+kpoints from doped.vasp_gam_files()
+0
+Gamma
+1 1 1
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/LOCPOT.gz.REMOVED.git-id b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/LOCPOT.gz.REMOVED.git-id
new file mode 100644
index 000000000..44d239e43
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/LOCPOT.gz.REMOVED.git-id
@@ -0,0 +1 @@
+f158abb475af2703abd2cf314aef846d2585a2bd
\ No newline at end of file
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/OUTCAR.gz b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/OUTCAR.gz
new file mode 100644
index 000000000..73844533a
Binary files /dev/null and b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/OUTCAR.gz differ
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/POSCAR b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/POSCAR
new file mode 100644
index 000000000..f638dbb57
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/POSCAR
@@ -0,0 +1,72 @@
+Cd32 Te32
+1.0
+13.086768 0.000000 0.000000
+0.000000 13.086768 0.000000
+0.000000 0.000000 13.086768
+Cd Te
+32 32
+direct
+0.000000 0.000000 0.000000 Cd
+0.000000 0.000000 0.500000 Cd
+0.000000 0.500000 0.000000 Cd
+0.000000 0.500000 0.500000 Cd
+0.500000 0.000000 0.000000 Cd
+0.500000 0.000000 0.500000 Cd
+0.500000 0.500000 0.000000 Cd
+0.500000 0.500000 0.500000 Cd
+0.000000 0.250000 0.250000 Cd
+0.000000 0.250000 0.750000 Cd
+0.000000 0.750000 0.250000 Cd
+0.000000 0.750000 0.750000 Cd
+0.500000 0.250000 0.250000 Cd
+0.500000 0.250000 0.750000 Cd
+0.500000 0.750000 0.250000 Cd
+0.500000 0.750000 0.750000 Cd
+0.250000 0.000000 0.250000 Cd
+0.250000 0.000000 0.750000 Cd
+0.250000 0.500000 0.250000 Cd
+0.250000 0.500000 0.750000 Cd
+0.750000 0.000000 0.250000 Cd
+0.750000 0.000000 0.750000 Cd
+0.750000 0.500000 0.250000 Cd
+0.750000 0.500000 0.750000 Cd
+0.250000 0.250000 0.000000 Cd
+0.250000 0.250000 0.500000 Cd
+0.250000 0.750000 0.000000 Cd
+0.250000 0.750000 0.500000 Cd
+0.750000 0.250000 0.000000 Cd
+0.750000 0.250000 0.500000 Cd
+0.750000 0.750000 0.000000 Cd
+0.750000 0.750000 0.500000 Cd
+0.125000 0.125000 0.375000 Te
+0.125000 0.125000 0.875000 Te
+0.125000 0.625000 0.375000 Te
+0.125000 0.625000 0.875000 Te
+0.625000 0.125000 0.375000 Te
+0.625000 0.125000 0.875000 Te
+0.625000 0.625000 0.375000 Te
+0.625000 0.625000 0.875000 Te
+0.125000 0.375000 0.125000 Te
+0.125000 0.375000 0.625000 Te
+0.125000 0.875000 0.125000 Te
+0.125000 0.875000 0.625000 Te
+0.625000 0.375000 0.125000 Te
+0.625000 0.375000 0.625000 Te
+0.625000 0.875000 0.125000 Te
+0.625000 0.875000 0.625000 Te
+0.375000 0.125000 0.125000 Te
+0.375000 0.125000 0.625000 Te
+0.375000 0.625000 0.125000 Te
+0.375000 0.625000 0.625000 Te
+0.875000 0.125000 0.125000 Te
+0.875000 0.125000 0.625000 Te
+0.875000 0.625000 0.125000 Te
+0.875000 0.625000 0.625000 Te
+0.375000 0.375000 0.375000 Te
+0.375000 0.375000 0.875000 Te
+0.375000 0.875000 0.375000 Te
+0.375000 0.875000 0.875000 Te
+0.875000 0.375000 0.375000 Te
+0.875000 0.375000 0.875000 Te
+0.875000 0.875000 0.375000 Te
+0.875000 0.875000 0.875000 Te
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/vasprun.xml.gz b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/vasprun.xml.gz
new file mode 100644
index 000000000..9939cb6b0
Binary files /dev/null and b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam/vasprun.xml.gz differ
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/INCAR b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/INCAR
new file mode 100644
index 000000000..520d31d3c
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/INCAR
@@ -0,0 +1,25 @@
+AEXX = 0.25
+ALGO = Normal # change to all if zhegv, fexcp/f or zbrent errors encountered
+EDIFF = 1e-05
+EDIFFG = -0.01
+ENCUT = 350
+GGA = Pe
+HFSCREEN = 0.208
+IBRION = 1
+ICORELEVEL = 0  # needed if using the kumagai-oba (efnv) anisotropic charge correction scheme
+ISIF = 2
+ISMEAR = 0
+ISPIN = 2
+ISYM = 0  # symmetry breaking extremely likely for defects
+LASPH = True
+LHFCALC = True
+LMAXMIX = 4
+LORBIT = 14
+LVHAR = True
+NCORE = 16
+NEDOS = 2000
+NSW = 1
+POTIM = 0.2
+PREC = Accurate
+PRECFOCK = Fast
+SIGMA = 0.05
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/KPOINTS b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/KPOINTS
new file mode 100644
index 000000000..b9a10fced
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/KPOINTS
@@ -0,0 +1,4 @@
+kpoints from doped.vasp_gam_files()
+0
+Gamma
+1 1 1
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/LOCPOT.gz.REMOVED.git-id b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/LOCPOT.gz.REMOVED.git-id
new file mode 100644
index 000000000..233308150
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/LOCPOT.gz.REMOVED.git-id
@@ -0,0 +1 @@
+338a0a0fa925e581cc3c777528f3a7c8b0375b3a
\ No newline at end of file
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/OUTCAR.gz b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/OUTCAR.gz
new file mode 100644
index 000000000..4eac968db
Binary files /dev/null and b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/OUTCAR.gz differ
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/POSCAR b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/POSCAR
new file mode 100644
index 000000000..d67417d59
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/POSCAR
@@ -0,0 +1,72 @@
+Te32 Cd32
+1.0
+13.086768 0.000000 0.000000
+0.000000 13.086768 0.000000
+0.000000 0.000000 13.086768
+Te Cd
+32 32
+direct
+0.125000 0.125000 0.375000 Te
+0.125000 0.125000 0.875000 Te
+0.125000 0.625000 0.375000 Te
+0.125000 0.625000 0.875000 Te
+0.625000 0.125000 0.375000 Te
+0.625000 0.125000 0.875000 Te
+0.625000 0.625000 0.375000 Te
+0.625000 0.625000 0.875000 Te
+0.125000 0.375000 0.125000 Te
+0.125000 0.375000 0.625000 Te
+0.125000 0.875000 0.125000 Te
+0.125000 0.875000 0.625000 Te
+0.625000 0.375000 0.125000 Te
+0.625000 0.375000 0.625000 Te
+0.625000 0.875000 0.125000 Te
+0.625000 0.875000 0.625000 Te
+0.375000 0.125000 0.125000 Te
+0.375000 0.125000 0.625000 Te
+0.375000 0.625000 0.125000 Te
+0.375000 0.625000 0.625000 Te
+0.875000 0.125000 0.125000 Te
+0.875000 0.125000 0.625000 Te
+0.875000 0.625000 0.125000 Te
+0.875000 0.625000 0.625000 Te
+0.375000 0.375000 0.375000 Te
+0.375000 0.375000 0.875000 Te
+0.375000 0.875000 0.375000 Te
+0.375000 0.875000 0.875000 Te
+0.875000 0.375000 0.375000 Te
+0.875000 0.375000 0.875000 Te
+0.875000 0.875000 0.375000 Te
+0.875000 0.875000 0.875000 Te
+0.000000 0.000000 0.000000 Cd
+0.000000 0.000000 0.500000 Cd
+0.000000 0.500000 0.000000 Cd
+0.000000 0.500000 0.500000 Cd
+0.500000 0.000000 0.000000 Cd
+0.500000 0.000000 0.500000 Cd
+0.500000 0.500000 0.000000 Cd
+0.500000 0.500000 0.500000 Cd
+0.000000 0.250000 0.250000 Cd
+0.000000 0.250000 0.750000 Cd
+0.000000 0.750000 0.250000 Cd
+0.000000 0.750000 0.750000 Cd
+0.500000 0.250000 0.250000 Cd
+0.500000 0.250000 0.750000 Cd
+0.500000 0.750000 0.250000 Cd
+0.500000 0.750000 0.750000 Cd
+0.250000 0.000000 0.250000 Cd
+0.250000 0.000000 0.750000 Cd
+0.250000 0.500000 0.250000 Cd
+0.250000 0.500000 0.750000 Cd
+0.750000 0.000000 0.250000 Cd
+0.750000 0.000000 0.750000 Cd
+0.750000 0.500000 0.250000 Cd
+0.750000 0.500000 0.750000 Cd
+0.250000 0.250000 0.000000 Cd
+0.250000 0.250000 0.500000 Cd
+0.250000 0.750000 0.000000 Cd
+0.250000 0.750000 0.500000 Cd
+0.750000 0.250000 0.000000 Cd
+0.750000 0.250000 0.500000 Cd
+0.750000 0.750000 0.000000 Cd
+0.750000 0.750000 0.500000 Cd
diff --git a/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/vasprun.xml.gz b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/vasprun.xml.gz
new file mode 100644
index 000000000..88cad9244
Binary files /dev/null and b/tests/data/charge_correction_tests/CdTe/bulk_vasp_gam_alt/vasprun.xml.gz differ
diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/INCAR b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/INCAR
new file mode 100644
index 000000000..44231939d
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/INCAR
@@ -0,0 +1,25 @@
+AEXX = 0.25
+ALGO = Normal # change to all if zhegv, fexcp/f or zbrent errors encountered
+EDIFF = 1e-05
+EDIFFG = -0.01
+ENCUT = 350
+GGA = Pe
+HFSCREEN = 0.208
+IBRION = -1
+ICORELEVEL = 0  # needed if using the kumagai-oba (efnv) anisotropic charge correction scheme
+ISIF = 2
+ISMEAR = 0
+ISPIN = 2
+ISYM = 0  # symmetry breaking extremely likely for defects
+LASPH = True
+LHFCALC = True
+LMAXMIX = 4
+LORBIT = 12
+LVHAR = True
+NCORE = 16
+NEDOS = 2000
+NELECT = 566.0
+NSW = 0
+PREC = Accurate
+PRECFOCK = Fast
+SIGMA = 0.05
diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/KPOINTS b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/KPOINTS
new file mode 100644
index 000000000..b9a10fced
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/KPOINTS
@@ -0,0 +1,4 @@
+kpoints from doped.vasp_gam_files()
+0
+Gamma
+1 1 1
diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/LOCPOT.gz.REMOVED.git-id b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/LOCPOT.gz.REMOVED.git-id
new file mode 100644
index 000000000..f0881e03f
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/LOCPOT.gz.REMOVED.git-id
@@ -0,0 +1 @@
+88087f14dd223b35ac08d76624be4c0cc3c76043
\ No newline at end of file
diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/OUTCAR.gz b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/OUTCAR.gz
new file mode 100644
index 000000000..0e87870c3
Binary files /dev/null and b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/OUTCAR.gz differ
diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/POSCAR b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/POSCAR
new file mode 100644
index 000000000..9c4a51207
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/POSCAR
@@ -0,0 +1,70 @@
+Te Cd Te 
+ 1.0000000000000000
+    13.0867679999999993    0.0000000000000000    0.0000000000000000
+     0.0000000000000000   13.0867679999999993    0.0000000000000000
+     0.0000000000000000    0.0000000000000000   13.0867679999999993
+  1 31  31
+Cartesian
+  8.2021454542387193 11.4545527929139190  1.6322145527476799
+  0.0000002617353600  6.5433839999999996  0.0000001308676800
+  0.0000011778091200  6.5433836073969598  6.5433839999999996
+  6.5433829530585594 13.0867678691323182 13.0867677382646388
+  6.5433839999999996 13.0867673456615989  6.5433846543384000
+ 12.9955131815299190  3.1957246204367999  3.1957244895691197
+  6.5433841308676799  6.5433841308676799 13.0867679999999993
+  6.5433841308676799  6.5433836073969598  6.5433839999999996
+  0.0912532480579200  3.1957242278337596  9.8910432486955191
+  0.0912536406609600  9.8910435104308796  3.1957255365105599
+  0.0000001308676800 13.0867677382646388  6.5433833456616002
+ 12.9955143593390403  9.8910435104308796  9.8910424634894394
+  6.5359223174894403  3.2547180693009596  3.2547176766979198
+  6.5508455516428796  3.2547180693009596  9.8320500615667186
+  6.5508460751135988  9.8320497998313598  3.2547187236393600
+  6.5359217940187193  9.8320501924343997  9.8320507159051189
+  3.1957240969660798  0.0912540332640000  9.8910429869601586
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+  3.1957238352307198  3.1957226574215998 12.9955130506622396
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+  9.8320508467728001  9.8320501924343997  6.5359228409601595
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+  1.6317122825918400  8.1841077001689602  4.9026608233017592
+  1.6322150762184000  8.2021459777094403 11.4545533163846400
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+  8.1815612768515198  8.1815607533807988  4.9052077700899197
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+  1.6317124134595200  4.9026596454926397  8.1841078310366395
+  1.5088569762998401 11.5779111545678397  1.5088581541089598
+  8.1841082236396794  4.9026602998310400  1.6317126751948798
+  8.1815612768515198  4.9052069848838400  8.1815610151161593
+  8.1841075693012808 11.4550558482758404  8.1841083545073605
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+  4.9026606924340799  8.1841077001689602  1.6317128060625599
+  4.9052080318252802  8.1815606225131194  8.1815608842484799
+ 11.5779119397739194  1.5088557984907198  1.5088574997705599
+ 11.4545527929139190  8.2021462394447990  1.6322146836153599
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+  4.9052073774868798  4.9052069848838400  4.9052069848838400
+  4.9026602998310400  4.9026606924340799 11.4550550630697590
+ 11.4545526620462397  4.8846217605551994 11.4545538398553592
+ 11.4545525311785585  1.6322150762184000  8.2021447999003190
+  4.9026609541694395 11.4550561100111992  4.9026602998310400
+  4.8846217605551994 11.4545534472523194 11.4545531855169589
+ 11.4550555865404782  4.9026606924340799  4.9026608233017592
+ 11.4545520077078393 11.4545534472523194  4.8846226766289602
+ 11.5779110237001603 11.5779112854355191 11.5779097150233596
diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/vasprun.xml.gz b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/vasprun.xml.gz
new file mode 100644
index 000000000..e89c3a911
Binary files /dev/null and b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_choppy_changy_vasp_gam/vasprun.xml.gz differ
diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/INCAR b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/INCAR
new file mode 100644
index 000000000..44231939d
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/INCAR
@@ -0,0 +1,25 @@
+AEXX = 0.25
+ALGO = Normal # change to all if zhegv, fexcp/f or zbrent errors encountered
+EDIFF = 1e-05
+EDIFFG = -0.01
+ENCUT = 350
+GGA = Pe
+HFSCREEN = 0.208
+IBRION = -1
+ICORELEVEL = 0  # needed if using the kumagai-oba (efnv) anisotropic charge correction scheme
+ISIF = 2
+ISMEAR = 0
+ISPIN = 2
+ISYM = 0  # symmetry breaking extremely likely for defects
+LASPH = True
+LHFCALC = True
+LMAXMIX = 4
+LORBIT = 12
+LVHAR = True
+NCORE = 16
+NEDOS = 2000
+NELECT = 566.0
+NSW = 0
+PREC = Accurate
+PRECFOCK = Fast
+SIGMA = 0.05
diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/KPOINTS b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/KPOINTS
new file mode 100644
index 000000000..b9a10fced
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/KPOINTS
@@ -0,0 +1,4 @@
+kpoints from doped.vasp_gam_files()
+0
+Gamma
+1 1 1
diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/LOCPOT.gz.REMOVED.git-id b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/LOCPOT.gz.REMOVED.git-id
new file mode 100644
index 000000000..3e3b181e0
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/LOCPOT.gz.REMOVED.git-id
@@ -0,0 +1 @@
+5d02f22fd5725201e87f242209fe7f9fb53424ee
\ No newline at end of file
diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/OUTCAR.gz b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/OUTCAR.gz
new file mode 100644
index 000000000..c54e7a5fe
Binary files /dev/null and b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/OUTCAR.gz differ
diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/POSCAR b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/POSCAR
new file mode 100644
index 000000000..9a7bda08e
--- /dev/null
+++ b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/POSCAR
@@ -0,0 +1,70 @@
+Cd Te 
+ 1.0000000000000000
+    13.0867679999999993    0.0000000000000000    0.0000000000000000
+     0.0000000000000000   13.0867679999999993    0.0000000000000000
+     0.0000000000000000    0.0000000000000000   13.0867679999999993
+  31  32
+Cartesian
+  0.0000001308676800 13.0867677382646388  6.5433833456616002
+  0.0000002617353600  6.5433839999999996  0.0000001308676800
+  0.0000011778091200  6.5433836073969598  6.5433839999999996
+  6.5433829530585594 13.0867678691323182 13.0867677382646388
+  6.5433839999999996 13.0867673456615989  6.5433846543384000
+  6.5433841308676799  6.5433841308676799 13.0867679999999993
+  6.5433841308676799  6.5433836073969598  6.5433839999999996
+ 12.9955131815299190  3.1957246204367999  3.1957244895691197
+  0.0912532480579200  3.1957242278337596  9.8910432486955191
+  0.0912536406609600  9.8910435104308796  3.1957255365105599
+ 12.9955143593390403  9.8910435104308796  9.8910424634894394
+  6.5359223174894403  3.2547180693009596  3.2547176766979198
+  6.5508455516428796  3.2547180693009596  9.8320500615667186
+  6.5508460751135988  9.8320497998313598  3.2547187236393600
+  6.5359217940187193  9.8320501924343997  9.8320507159051189
+  3.1957248821721596 12.9955140976036798  3.1957244895691197
+  3.1957240969660798  0.0912540332640000  9.8910429869601586
+  3.2547182001686399  6.5359223174894403  3.2547185927716797
+  3.2547178075656000  6.5508465985843207  9.8320492763606389
+  9.8910420708863995  0.0912542949993600  3.1957246204367999
+  9.8910429869601586 12.9955143593390403  9.8910433795632002
+  9.8320503233020791  6.5508469911873597  3.2547182001686399
+  9.8320504541697602  6.5359216631510400  9.8320497998313598
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diff --git a/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/vasprun.xml.gz b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/vasprun.xml.gz
new file mode 100644
index 000000000..ee80911da
Binary files /dev/null and b/tests/data/charge_correction_tests/CdTe/v_Cd_-2_vasp_gam/vasprun.xml.gz differ
diff --git a/tests/data/corrections_test_files/bLOCPOT.gz.REMOVED.git-id b/tests/data/charge_correction_tests/bulk_LOCPOT.gz.REMOVED.git-id
similarity index 100%
rename from tests/data/corrections_test_files/bLOCPOT.gz.REMOVED.git-id
rename to tests/data/charge_correction_tests/bulk_LOCPOT.gz.REMOVED.git-id
diff --git a/tests/data/corrections_test_files/dLOCPOT.gz.REMOVED.git-id b/tests/data/charge_correction_tests/defect_LOCPOT.gz.REMOVED.git-id
similarity index 100%
rename from tests/data/corrections_test_files/dLOCPOT.gz.REMOVED.git-id
rename to tests/data/charge_correction_tests/defect_LOCPOT.gz.REMOVED.git-id
diff --git a/tests/data/corrections_test_files/test_path_files.tar.gz b/tests/data/charge_correction_tests/test_path_files.tar.gz
similarity index 100%
rename from tests/data/corrections_test_files/test_path_files.tar.gz
rename to tests/data/charge_correction_tests/test_path_files.tar.gz
diff --git a/tests/data/cu_defect_gen.json b/tests/data/cu_defect_gen.json
index 668dc27ad..79de23bcd 100644
--- a/tests/data/cu_defect_gen.json
+++ b/tests/data/cu_defect_gen.json
@@ -1 +1 @@
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{"species": [{"element": "Cu", "occu": 1}], "abc": [0.16666666666666663, 0.6666666666666666, 0.8333333333333331], "xyz": [1.7887149999999998, 7.15486, 8.943575], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.3333333333333333, 0.8333333333333331, 0.8333333333333331], "xyz": [3.57743, 8.943575, 8.943575], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [1.0, 0.8333333333333331, 0.8333333333333331], "xyz": [10.73229, 8.943575, 8.943575], "properties": {}, "label": "Cu"}], "@version": null}, "_element_list": ["Cu"], "conventional_structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.57743, 0.0, 0.0], [0.0, 3.57743, 0.0], [0.0, 0.0, 3.57743]], "pbc": [true, true, true], "a": 3.57743, "b": 3.57743, "c": 3.57743, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 45.78396847565141}, "properties": {}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.49999999999999994, 0.49999999999999994], "xyz": [0.0, 1.7887149999999998, 1.7887149999999998], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.49999999999999994, 0.0, 0.49999999999999994], "xyz": [1.7887149999999998, 0.0, 1.7887149999999998], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.49999999999999994, 0.49999999999999994, 0.0], "xyz": [1.7887149999999998, 1.7887149999999998, 0.0], "properties": {}, "label": "Cu"}], "@version": null}, "_BilbaoCS_conv_cell_vector_mapping": [0, 1, 2], "@version": null}
\ No newline at end of file
diff --git a/tests/data/lmno_defect_gen.json.REMOVED.git-id b/tests/data/lmno_defect_gen.json.REMOVED.git-id
index 624d29d5e..215bfc605 100644
--- a/tests/data/lmno_defect_gen.json.REMOVED.git-id
+++ b/tests/data/lmno_defect_gen.json.REMOVED.git-id
@@ -1 +1 @@
-1a4789f34ab8670441a6d4f5531f4333d76452dc
\ No newline at end of file
+e49d21b5e3ba89d64a82f5f8919ac412d6abf392
\ No newline at end of file
diff --git a/tests/data/ytos_defect_gen.json.REMOVED.git-id b/tests/data/ytos_defect_gen.json.REMOVED.git-id
index 6ccea8288..919ffa553 100644
--- a/tests/data/ytos_defect_gen.json.REMOVED.git-id
+++ b/tests/data/ytos_defect_gen.json.REMOVED.git-id
@@ -1 +1 @@
-6bb2deed3ed186abf22d385ad18e8f6a703e2654
\ No newline at end of file
+93f5f5457469f07d7b576dccfdbab7eb290266c4
\ No newline at end of file
diff --git a/tests/data/ytos_defect_gen_supercell.json.REMOVED.git-id b/tests/data/ytos_defect_gen_supercell.json.REMOVED.git-id
index 3ea21e795..6d31b3891 100644
--- a/tests/data/ytos_defect_gen_supercell.json.REMOVED.git-id
+++ b/tests/data/ytos_defect_gen_supercell.json.REMOVED.git-id
@@ -1 +1 @@
-03119cc304901c42f9263866ba5cb54f1bee4931
\ No newline at end of file
+18362fc02f9710b76a89b9a6425daf675294023c
\ No newline at end of file
diff --git a/tests/test_analysis.py b/tests/test_analysis.py
index 44fe9fe3e..22c905df1 100644
--- a/tests/test_analysis.py
+++ b/tests/test_analysis.py
@@ -231,7 +231,7 @@ def test_auto_charge_correction_behaviour(self):
             assert self.general_delocalization_warning in str(w[2].message)
 
         # assert np.isclose(parsed_int_Te_2_fake_aniso.uncorrected_energy, -7.105, atol=1e-3)
-        assert np.isclose(parsed_int_Te_2_fake_aniso.get_ediff(), -5.022, atol=1e-3)
+        assert np.isclose(parsed_int_Te_2_fake_aniso.get_ediff(), -4.926, atol=1e-3)
 
         # test isotropic dielectric but only OUTCAR present:
         with warnings.catch_warnings(record=True) as w:
@@ -246,7 +246,7 @@ def test_auto_charge_correction_behaviour(self):
         )  # no charge correction warning with iso dielectric, parsing from OUTCARs, but multiple
         # OUTCARs present -> warning
         # assert np.isclose(parsed_int_Te_2.uncorrected_energy, -7.105, atol=1e-3)
-        assert np.isclose(parsed_int_Te_2.get_ediff(), -6.221, atol=1e-3)
+        assert np.isclose(parsed_int_Te_2.get_ediff(), -6.2009, atol=1e-3)
 
         # test warning when only OUTCAR present but no core level info (ICORELEVEL != 0)
         shutil.move(
@@ -283,7 +283,10 @@ def test_auto_charge_correction_behaviour(self):
                 "relatively small supercells!",
             )
         # assert np.isclose(parsed_int_Te_2_fake_aniso.uncorrected_energy, -7.105, atol=1e-3)
-        assert np.isclose(parsed_int_Te_2_fake_aniso.get_ediff(), -4.734, atol=1e-3)
+        assert np.isclose(
+            parsed_int_Te_2_fake_aniso.get_ediff(), -4.771092998459437, atol=1e-3
+        )  # -4.734 with old
+        # voronoi frac coords
 
         if_present_rm(f"{self.CDTE_EXAMPLE_DIR}/Int_Te_3_2/vasp_ncl/LOCPOT.gz")
 
@@ -659,18 +662,16 @@ def test_interstitial_parsing_and_kumagai(self):
             "to bulk_voronoi_sites.json to speed up future parsing."
         )
 
-        assert np.isclose(te_i_2_ent.get_ediff(), -6.221, atol=1e-3)
+        assert np.isclose(te_i_2_ent.get_ediff(), -6.2009, atol=1e-3)
         # assert np.isclose(te_i_2_ent.uncorrected_energy, -7.105, atol=1e-3)
-        correction_dict = {
-            "kumagai_charge_correction": 0.8834518111049584,
-        }
+        correction_dict = {"kumagai_charge_correction": 0.9038318161163628}
         for correction_name, correction_energy in correction_dict.items():
             assert np.isclose(te_i_2_ent.corrections[correction_name], correction_energy, atol=1e-3)
 
         # assert auto-determined interstitial site is correct
-        # should be: PeriodicSite: Te (12.2688, 12.2688, 8.9972) [0.9375, 0.9375, 0.6875]
+        # initial position is: PeriodicSite: Te (12.2688, 12.2688, 8.9972) [0.9375, 0.9375, 0.6875]
         np.testing.assert_array_almost_equal(
-            te_i_2_ent.defect_supercell_site.frac_coords, [0.9375, 0.9375, 0.6875]
+            te_i_2_ent.defect_supercell_site.frac_coords, [0.834511, 0.943944, 0.69776]
         )
 
         # run again to check parsing of previous Voronoi sites
@@ -706,17 +707,17 @@ def test_substitution_parsing_and_kumagai(self):
                     charge_state=defect_charge,
                 )
 
-        assert np.isclose(te_cd_1_ent.get_ediff(), -2.665996, atol=1e-3)
+        assert np.isclose(te_cd_1_ent.get_ediff(), -2.6676, atol=1e-3)
         # assert np.isclose(te_cd_1_ent.uncorrected_energy, -2.906, atol=1e-3)
         correction_dict = {
-            "kumagai_charge_correction": 0.24005014473002428,
+            "kumagai_charge_correction": 0.23840982963691623,
         }
         for correction_name, correction_energy in correction_dict.items():
             assert np.isclose(te_cd_1_ent.corrections[correction_name], correction_energy, atol=1e-3)
         # assert auto-determined substitution site is correct
         # should be: PeriodicSite: Te (6.5434, 6.5434, 6.5434) [0.5000, 0.5000, 0.5000]
         np.testing.assert_array_almost_equal(
-            te_cd_1_ent.defect_supercell_site.frac_coords, [0.5000, 0.5000, 0.5000]
+            te_cd_1_ent.defect_supercell_site.frac_coords, [0.475139, 0.475137, 0.524856]
         )
 
     def test_extrinsic_interstitial_defect_ID(self):
@@ -809,7 +810,11 @@ def test_extrinsic_interstitial_parsing_and_kumagai(self):
 
         # assert auto-determined interstitial site is correct
         assert np.isclose(
-            int_F_minus1_ent.defect_supercell_site.distance_and_image_from_frac_coords([0, 0, 0.4847])[0],
+            int_F_minus1_ent.defect_supercell_site.distance_and_image_from_frac_coords(
+                [-0.0005726049122470, -0.0001544430438804, 0.4780073657801472]
+            )[
+                0
+            ],  # relaxed site
             0.0,
             atol=1e-2,
         )  # approx match, not exact because relaxed bulk supercell
@@ -914,5 +919,122 @@ def test_voronoi_structure_mismatch_and_reparse(self):
         os.remove("bulk_voronoi_nodes.json")
 
 
+class ReorderedParsingTestCase(unittest.TestCase):
+    """
+    Test cases where the atoms bulk and defect supercells have been reordered
+    with respect to each other, but that site-matching and charge corrections
+    are still correctly performed.
+    """
+
+    def setUp(self):
+        self.module_path = os.path.dirname(os.path.abspath(__file__))
+        self.cdte_corrections_dir = os.path.join(self.module_path, "data/charge_correction_tests/CdTe")
+        self.v_Cd_m2_path = f"{self.cdte_corrections_dir}/v_Cd_-2_vasp_gam"
+        self.cdte_dielectric = np.array([[9.13, 0, 0], [0.0, 9.13, 0], [0, 0, 9.13]])  # CdTe
+
+    def test_parsing_cdte(self):
+        """
+        Test parsing CdTe bulk vasp_gam example.
+        """
+        parsed_v_cd_m2 = defect_entry_from_paths(
+            defect_path=self.v_Cd_m2_path,
+            bulk_path=f"{self.cdte_corrections_dir}/bulk_vasp_gam",
+            dielectric=self.cdte_dielectric,
+            charge_state=-2,
+        )
+        uncorrected_energy = 7.4475896
+        assert np.isclose(
+            parsed_v_cd_m2.get_ediff() - sum(parsed_v_cd_m2.corrections.values()),
+            uncorrected_energy,
+            atol=1e-3,
+        )
+
+    def test_kumagai_order(self):
+        """
+        Test Kumagai defect correction parser can handle mismatched atomic
+        orders.
+        """
+        parsed_v_cd_m2_orig = defect_entry_from_paths(
+            defect_path=self.v_Cd_m2_path,
+            bulk_path=f"{self.cdte_corrections_dir}/bulk_vasp_gam",
+            dielectric=self.cdte_dielectric,
+            charge_state=-2,
+        )
+        parsed_v_cd_m2_alt = defect_entry_from_paths(
+            defect_path=self.v_Cd_m2_path,
+            bulk_path=f"{self.cdte_corrections_dir}/bulk_vasp_gam_alt",
+            dielectric=self.cdte_dielectric,
+            charge_state=-2,
+        )
+        # should use Kumagai correction by default when OUTCARs available
+        assert np.isclose(parsed_v_cd_m2_orig.get_ediff(), parsed_v_cd_m2_alt.get_ediff())
+        assert np.isclose(
+            sum(parsed_v_cd_m2_orig.corrections.values()), sum(parsed_v_cd_m2_alt.corrections.values())
+        )
+
+        # test where the ordering is all over the shop; v_Cd_-2 POSCAR with a Te atom, then 31 randomly
+        # ordered Cd atoms, then 31 randomly ordered Te atoms:
+        parsed_v_cd_m2_alt2 = defect_entry_from_paths(
+            defect_path=f"{self.cdte_corrections_dir}/v_Cd_-2_choppy_changy_vasp_gam",
+            bulk_path=f"{self.cdte_corrections_dir}/bulk_vasp_gam_alt",
+            dielectric=self.cdte_dielectric,
+            charge_state=-2,
+        )
+        # should use Kumagai correction by default when OUTCARs available
+        assert np.isclose(parsed_v_cd_m2_orig.get_ediff(), parsed_v_cd_m2_alt2.get_ediff())
+        assert np.isclose(
+            sum(parsed_v_cd_m2_orig.corrections.values()), sum(parsed_v_cd_m2_alt2.corrections.values())
+        )
+
+    def test_freysoldt_order(self):
+        """
+        Test Freysoldt defect correction parser can handle mismatched atomic
+        orders.
+        """
+        shutil.move(f"{self.v_Cd_m2_path}/OUTCAR.gz", f"{self.v_Cd_m2_path}/hidden_otcr.gz")  # use FNV
+        parsed_v_cd_m2_orig = defect_entry_from_paths(
+            defect_path=self.v_Cd_m2_path,
+            bulk_path=f"{self.cdte_corrections_dir}/bulk_vasp_gam",
+            dielectric=self.cdte_dielectric,
+            charge_state=-2,
+        )
+        parsed_v_cd_m2_alt = defect_entry_from_paths(
+            defect_path=self.v_Cd_m2_path,
+            bulk_path=f"{self.cdte_corrections_dir}/bulk_vasp_gam_alt",
+            dielectric=self.cdte_dielectric,
+            charge_state=-2,
+        )
+        shutil.move(f"{self.v_Cd_m2_path}/hidden_otcr.gz", f"{self.v_Cd_m2_path}/OUTCAR.gz")  # move back
+
+        # should use Freysoldt correction by default when OUTCARs not available
+        assert np.isclose(parsed_v_cd_m2_orig.get_ediff(), parsed_v_cd_m2_alt.get_ediff())
+        assert np.isclose(
+            sum(parsed_v_cd_m2_orig.corrections.values()), sum(parsed_v_cd_m2_alt.corrections.values())
+        )
+
+        # test where the ordering is all over the shop; v_Cd_-2 POSCAR with a Te atom, then 31 randomly
+        # ordered Cd atoms, then 31 randomly ordered Te atoms:
+        shutil.move(
+            f"{self.cdte_corrections_dir}/v_Cd_-2_choppy_changy_vasp_gam/OUTCAR.gz",
+            f"{self.cdte_corrections_dir}/v_Cd_-2_choppy_changy_vasp_gam/hidden_otcr.gz",
+        )  # use FNV
+        parsed_v_cd_m2_alt2 = defect_entry_from_paths(
+            defect_path=f"{self.cdte_corrections_dir}/v_Cd_-2_choppy_changy_vasp_gam",
+            bulk_path=f"{self.cdte_corrections_dir}/bulk_vasp_gam",
+            dielectric=self.cdte_dielectric,
+            charge_state=-2,
+        )
+        shutil.move(
+            f"{self.cdte_corrections_dir}/v_Cd_-2_choppy_changy_vasp_gam/hidden_otcr.gz",
+            f"{self.cdte_corrections_dir}/v_Cd_-2_choppy_changy_vasp_gam/OUTCAR.gz",
+        )  # move back
+
+        # should use Freysoldt correction by default when OUTCARs not available
+        assert np.isclose(parsed_v_cd_m2_orig.get_ediff(), parsed_v_cd_m2_alt2.get_ediff())
+        assert np.isclose(
+            sum(parsed_v_cd_m2_orig.corrections.values()), sum(parsed_v_cd_m2_alt2.corrections.values())
+        )
+
+
 if __name__ == "__main__":
     unittest.main()
diff --git a/tests/test_chemical_potentials.py b/tests/test_chemical_potentials.py
index bcbd0dc70..55e824a82 100644
--- a/tests/test_chemical_potentials.py
+++ b/tests/test_chemical_potentials.py
@@ -198,7 +198,7 @@ def test_cplap_input(self):
 
         assert Path("input.dat").is_file()
 
-        with open("input.dat") as file:
+        with open("input.dat", encoding="utf-8") as file:
             contents = file.readlines()
 
         # assert these lines are in the file:
@@ -485,15 +485,15 @@ def test_convergence_setup(self):
         # test if it writes out the files correctly
         path1 = "competing_phases/ZrO2_EaH_0.0088/kpoint_converge/k2,1,1/"
         assert Path(path1).is_dir()
-        with open(f"{path1}/KPOINTS") as file:
+        with open(f"{path1}/KPOINTS", encoding="utf-8") as file:
             contents = file.readlines()
             assert contents[3] == "2 1 1\n"
 
-        with open(f"{path1}/POTCAR.spec") as file:
+        with open(f"{path1}/POTCAR.spec", encoding="utf-8") as file:
             contents = file.readlines()
             assert contents[0] == "Zr_sv\n"
 
-        with open(f"{path1}/INCAR") as file:
+        with open(f"{path1}/INCAR", encoding="utf-8") as file:
             contents = file.readlines()
             assert any(line == "GGA = Ps\n" for line in contents)
             assert any(line == "NSW = 0\n" for line in contents)
@@ -510,22 +510,22 @@ def test_vasp_std_setup(self):
 
         path1 = "competing_phases/ZrO2_EaH_0/vasp_std/"
         assert Path(path1).is_dir()
-        with open(f"{path1}/KPOINTS") as file:
+        with open(f"{path1}/KPOINTS", encoding="utf-8") as file:
             contents = file.readlines()
             assert contents[0] == "pymatgen with grid density = 911 / number of atoms\n"
             assert contents[3] == "4 4 4\n"
 
-        with open(f"{path1}/POTCAR.spec") as file:
+        with open(f"{path1}/POTCAR.spec", encoding="utf-8") as file:
             contents = file.readlines()
             assert contents == ["Zr_sv\n", "O"]
 
-        with open(f"{path1}/INCAR") as file:
+        with open(f"{path1}/INCAR", encoding="utf-8") as file:
             contents = file.readlines()
             assert all(x in contents for x in ["AEXX = 0.25\n", "ISIF = 3\n", "GGA = Pe\n"])
 
         path2 = "competing_phases/O2_EaH_0/vasp_std"
         assert Path(path2).is_dir()
-        with open(f"{path2}/KPOINTS") as file:
+        with open(f"{path2}/KPOINTS", encoding="utf-8") as file:
             contents = file.readlines()
             assert contents[3] == "1 1 1\n"
 
diff --git a/tests/test_corrections.py b/tests/test_corrections.py
index 38796db5f..f548ec791 100644
--- a/tests/test_corrections.py
+++ b/tests/test_corrections.py
@@ -26,7 +26,7 @@
     kumagai_correction_from_paths,
 )
 
-test_files_dir = os.path.join(os.path.dirname(__file__), "data/corrections_test_files")
+test_files_dir = os.path.join(os.path.dirname(__file__), "data/charge_correction_tests")
 mpl.use("Agg")  # don't show interactive plots if testing from CLI locally
 
 
@@ -43,9 +43,9 @@ def test_freysoldt_and_kumagai(self):
             tar = tarfile.open("test_path_files.tar.gz")
             tar.extractall()
             tar.close()
-            blocpot = Locpot.from_file(os.path.join(test_files_dir, "bLOCPOT.gz"))
+            blocpot = Locpot.from_file(os.path.join(test_files_dir, "bulk_LOCPOT.gz"))
             blocpot.write_file("test_path_files/bulk/LOCPOT")
-            dlocpot = Locpot.from_file(os.path.join(test_files_dir, "dLOCPOT.gz"))
+            dlocpot = Locpot.from_file(os.path.join(test_files_dir, "defect_LOCPOT.gz"))
             dlocpot.write_file("test_path_files/sub_1_Sb_on_Ga/charge_2/LOCPOT")
 
             fcc = freysoldt_correction_from_paths(
@@ -98,7 +98,7 @@ def setUp(self):
             "axis_grid": axisdata,
             "bulk_planar_averages": bldata,
             "defect_planar_averages": dldata,
-            "initial_defect_structure": ids,
+            "defect_structure": ids,
             "defect_frac_sc_coords": struct.sites[0].frac_coords,
             "bulk_sc_structure": struct,
         }
diff --git a/tests/test_generation.py b/tests/test_generation.py
index 07cfa3195..c00eb6613 100644
--- a/tests/test_generation.py
+++ b/tests/test_generation.py
@@ -29,6 +29,7 @@
 
 from doped.core import Defect, DefectEntry
 from doped.generation import DefectsGenerator
+from doped.utils.wyckoff import get_BCS_conventional_structure
 
 
 def if_present_rm(path):
@@ -121,28 +122,28 @@ def setUp(self):
 Interstitials    Charge States          Conv. Cell Coords    Wyckoff
 ---------------  ---------------------  -------------------  ---------
 Y_i_C2v          [0,+1,+2,+3]           [0.000,0.500,0.184]  8g
-Y_i_C4v_O1.92    [0,+1,+2,+3]           [0.000,0.000,0.418]  4e
 Y_i_C4v_O2.68    [0,+1,+2,+3]           [0.000,0.000,0.485]  4e
-Y_i_Cs_O1.71     [0,+1,+2,+3]           [0.180,0.180,0.143]  16m
-Y_i_Cs_O1.95     [0,+1,+2,+3]           [0.325,0.325,0.039]  16m
+Y_i_C4v_Y1.92    [0,+1,+2,+3]           [0.000,0.000,0.418]  4e
+Y_i_Cs_S1.71     [0,+1,+2,+3]           [0.180,0.180,0.143]  16m
+Y_i_Cs_Ti1.95    [0,+1,+2,+3]           [0.325,0.325,0.039]  16m
 Y_i_D2d          [0,+1,+2,+3]           [0.000,0.500,0.250]  4d
 Ti_i_C2v         [0,+1,+2,+3,+4]        [0.000,0.500,0.184]  8g
-Ti_i_C4v_O1.92   [0,+1,+2,+3,+4]        [0.000,0.000,0.418]  4e
 Ti_i_C4v_O2.68   [0,+1,+2,+3,+4]        [0.000,0.000,0.485]  4e
-Ti_i_Cs_O1.71    [0,+1,+2,+3,+4]        [0.180,0.180,0.143]  16m
-Ti_i_Cs_O1.95    [0,+1,+2,+3,+4]        [0.325,0.325,0.039]  16m
+Ti_i_C4v_Y1.92   [0,+1,+2,+3,+4]        [0.000,0.000,0.418]  4e
+Ti_i_Cs_S1.71    [0,+1,+2,+3,+4]        [0.180,0.180,0.143]  16m
+Ti_i_Cs_Ti1.95   [0,+1,+2,+3,+4]        [0.325,0.325,0.039]  16m
 Ti_i_D2d         [0,+1,+2,+3,+4]        [0.000,0.500,0.250]  4d
 S_i_C2v          [-2,-1,0,+1,+2,+3,+4]  [0.000,0.500,0.184]  8g
-S_i_C4v_O1.92    [-2,-1,0,+1,+2,+3,+4]  [0.000,0.000,0.418]  4e
 S_i_C4v_O2.68    [-2,-1,0,+1,+2,+3,+4]  [0.000,0.000,0.485]  4e
-S_i_Cs_O1.71     [-2,-1,0,+1,+2,+3,+4]  [0.180,0.180,0.143]  16m
-S_i_Cs_O1.95     [-2,-1,0,+1,+2,+3,+4]  [0.325,0.325,0.039]  16m
+S_i_C4v_Y1.92    [-2,-1,0,+1,+2,+3,+4]  [0.000,0.000,0.418]  4e
+S_i_Cs_S1.71     [-2,-1,0,+1,+2,+3,+4]  [0.180,0.180,0.143]  16m
+S_i_Cs_Ti1.95    [-2,-1,0,+1,+2,+3,+4]  [0.325,0.325,0.039]  16m
 S_i_D2d          [-2,-1,0,+1,+2,+3,+4]  [0.000,0.500,0.250]  4d
 O_i_C2v          [-2,-1,0]              [0.000,0.500,0.184]  8g
-O_i_C4v_O1.92    [-2,-1,0]              [0.000,0.000,0.418]  4e
 O_i_C4v_O2.68    [-2,-1,0]              [0.000,0.000,0.485]  4e
-O_i_Cs_O1.71     [-2,-1,0]              [0.180,0.180,0.143]  16m
-O_i_Cs_O1.95     [-2,-1,0]              [0.325,0.325,0.039]  16m
+O_i_C4v_Y1.92    [-2,-1,0]              [0.000,0.000,0.418]  4e
+O_i_Cs_S1.71     [-2,-1,0]              [0.180,0.180,0.143]  16m
+O_i_Cs_Ti1.95    [-2,-1,0]              [0.325,0.325,0.039]  16m
 O_i_D2d          [-2,-1,0]              [0.000,0.500,0.250]  4d
 \n"""
             "The number in the Wyckoff label is the site multiplicity/degeneracy of that defect in the "
@@ -156,7 +157,8 @@ def setUp(self):
             "DefectsGenerator for input composition Li2Mn3NiO8, space group P4_332 with 197 defect "
             "entries created."
         )
-        self.lmno_defect_gen_info_pt1 = """Vacancies    Charge States       Conv. Cell Coords    Wyckoff
+        self.lmno_defect_gen_info = (
+            """Vacancies    Charge States       Conv. Cell Coords    Wyckoff
 -----------  ------------------  -------------------  ---------
 v_Li         [-1,0,+1]           [0.004,0.004,0.004]  8c
 v_Mn         [-4,-3,-2,-1,0,+1]  [0.121,0.129,0.625]  12d
@@ -181,47 +183,9 @@ def setUp(self):
 O_Li             [-3,-2,-1,0]           [0.004,0.004,0.004]  8c
 O_Mn             [-6,-5,-4,-3,-2,-1,0]  [0.121,0.129,0.625]  12d
 O_Ni             [-4,-3,-2,-1,0]        [0.625,0.625,0.625]  4b
-"""
-
-        self.lmno_defect_gen_info_interstitials = (
-            "Interstitials        Charge States    Conv. Cell "
-            "Coords    Wyckoff\n"
-            """-------------------  ---------------  -------------------  ---------
-Li_i_C1_Li1.75       [0,+1]           [0.199,0.303,0.444]  24e
-Li_i_C1_O1.72        [0,+1]           [0.248,0.480,0.249]  24e
-Li_i_C1_O1.78        [0,+1]           [0.017,0.261,0.250]  24e
-Li_i_C2_Li1.84O1.84  [0,+1]           [0.073,0.177,0.125]  12d
-Li_i_C2_Li1.84O1.94  [0,+1]           [0.151,0.375,0.401]  12d
-Li_i_C2_Li1.86       [0,+1]           [0.086,0.375,0.336]  12d
-Li_i_C3              [0,+1]           [0.497,0.497,0.497]  8c
-Mn_i_C1_Li1.75       [0,+1,+2,+3,+4]  [0.199,0.303,0.444]  24e
-Mn_i_C1_O1.72        [0,+1,+2,+3,+4]  [0.248,0.480,0.249]  24e
-Mn_i_C1_O1.78        [0,+1,+2,+3,+4]  [0.017,0.261,0.250]  24e
-Mn_i_C2_Li1.84O1.84  [0,+1,+2,+3,+4]  [0.073,0.177,0.125]  12d
-Mn_i_C2_Li1.84O1.94  [0,+1,+2,+3,+4]  [0.151,0.375,0.401]  12d
-Mn_i_C2_Li1.86       [0,+1,+2,+3,+4]  [0.086,0.375,0.336]  12d
-Mn_i_C3              [0,+1,+2,+3,+4]  [0.497,0.497,0.497]  8c
-Ni_i_C1_Li1.75       [0,+1,+2,+3,+4]  [0.199,0.303,0.444]  24e
-Ni_i_C1_O1.72        [0,+1,+2,+3,+4]  [0.248,0.480,0.249]  24e
-Ni_i_C1_O1.78        [0,+1,+2,+3,+4]  [0.017,0.261,0.250]  24e
-Ni_i_C2_Li1.84O1.84  [0,+1,+2,+3,+4]  [0.073,0.177,0.125]  12d
-Ni_i_C2_Li1.84O1.94  [0,+1,+2,+3,+4]  [0.151,0.375,0.401]  12d
-Ni_i_C2_Li1.86       [0,+1,+2,+3,+4]  [0.086,0.375,0.336]  12d
-Ni_i_C3              [0,+1,+2,+3,+4]  [0.497,0.497,0.497]  8c
-O_i_C1_Li1.75        [-2,-1,0]        [0.199,0.303,0.444]  24e
-O_i_C1_O1.72         [-2,-1,0]        [0.248,0.480,0.249]  24e
-O_i_C1_O1.78         [-2,-1,0]        [0.017,0.261,0.250]  24e
-O_i_C2_Li1.84O1.84   [-2,-1,0]        [0.073,0.177,0.125]  12d
-O_i_C2_Li1.84O1.94   [-2,-1,0]        [0.151,0.375,0.401]  12d
-O_i_C2_Li1.86        [-2,-1,0]        [0.086,0.375,0.336]  12d
-O_i_C3               [-2,-1,0]        [0.497,0.497,0.497]  8c
-\n"""
-        )
 
-        self.lmno_defect_gen_info_interstitials_GH = (
-            "Interstitials    Charge States    Conv. Cell "
-            "Coords    Wyckoff\n"
-            """---------------  ---------------  -------------------  ---------
+Interstitials    Charge States    Conv. Cell Coords    Wyckoff
+---------------  ---------------  -------------------  ---------
 Li_i_C1_Li1.75   [0,+1]           [0.199,0.303,0.444]  24e
 Li_i_C1_O1.72    [0,+1]           [0.248,0.480,0.249]  24e
 Li_i_C1_O1.78    [0,+1]           [0.017,0.261,0.250]  24e
@@ -251,9 +215,6 @@ def setUp(self):
 O_i_C2_Li1.86    [-2,-1,0]        [0.086,0.375,0.336]  12d
 O_i_C3           [-2,-1,0]        [0.497,0.497,0.497]  8c
 \n"""
-        )
-
-        self.lmno_defect_gen_info_final = (
             "The number in the Wyckoff label is the site multiplicity/degeneracy of that defect in the "
             "conventional ('conv.') unit cell, which comprises 4 formula unit(s) of Li2Mn3NiO8.\n"
             "Note that Wyckoff letters can depend on the ordering of elements in the conventional "
@@ -333,12 +294,12 @@ def setUp(self):
 
 Interstitials                 Charge States    Conv. Cell Coords    Wyckoff
 ----------------------------  ---------------  -------------------  ---------
-Cu_i_C3v_Ag1.56Cu1.56Ag2.99a  [0,+1,+2]        [0.000,0.000,0.125]  6c
-Cu_i_C3v_Ag1.56Cu1.56Ag2.99b  [0,+1,+2]        [0.000,0.000,0.375]  6c
-Cu_i_C3v_Ag1.80               [0,+1,+2]        [0.000,0.000,0.250]  6c
-Ag_i_C3v_Ag1.56Cu1.56Ag2.99a  [0,+1]           [0.000,0.000,0.125]  6c
-Ag_i_C3v_Ag1.56Cu1.56Ag2.99b  [0,+1]           [0.000,0.000,0.375]  6c
-Ag_i_C3v_Ag1.80               [0,+1]           [0.000,0.000,0.250]  6c
+Cu_i_C3v_Cu1.56Ag1.56Cu2.99a  [0,+1,+2]        [0.000,0.000,0.125]  6c
+Cu_i_C3v_Cu1.56Ag1.56Cu2.99b  [0,+1,+2]        [0.000,0.000,0.375]  6c
+Cu_i_C3v_Cu1.80               [0,+1,+2]        [0.000,0.000,0.250]  6c
+Ag_i_C3v_Cu1.56Ag1.56Cu2.99a  [0,+1]           [0.000,0.000,0.125]  6c
+Ag_i_C3v_Cu1.56Ag1.56Cu2.99b  [0,+1]           [0.000,0.000,0.375]  6c
+Ag_i_C3v_Cu1.80               [0,+1]           [0.000,0.000,0.250]  6c
 \n"""
             "The number in the Wyckoff label is the site multiplicity/degeneracy of that defect in the "
             "conventional ('conv.') unit cell, which comprises 3 formula unit(s) of AgCu.\n"
@@ -397,8 +358,8 @@ def setUp(self):
 
 Interstitials                Charge States    Conv. Cell Coords    Wyckoff
 ---------------------------  ---------------  -------------------  ---------
-Cd_i_C1_Cd2.71Te2.71Cd4.01a  [0,+1,+2]        [0.458,0.167,0.104]  18c
-Cd_i_C1_Cd2.71Te2.71Cd4.01b  [0,+1,+2]        [0.167,0.458,0.271]  18c
+Cd_i_C1_Cd2.71Te2.71Cd4.00a  [0,+1,+2]        [0.458,0.167,0.104]  18c
+Cd_i_C1_Cd2.71Te2.71Cd4.00b  [0,+1,+2]        [0.167,0.458,0.271]  18c
 Cd_i_C1_Cd2.71Te2.71Cd4.25a  [0,+1,+2]        [0.250,0.250,0.188]  18c
 Cd_i_C1_Cd2.71Te2.71Cd4.25b  [0,+1,+2]        [0.125,0.125,0.438]  18c
 Cd_i_C1_Cd2.71Te2.71Cd4.25c  [0,+1,+2]        [0.375,0.375,0.438]  18c
@@ -444,8 +405,8 @@ def setUp(self):
 Cd_i_Cs_Te2.83Cd3.27Te5.42c  [0,+1,+2]        [0.500,0.500,0.250]  9b
 Cd_i_Cs_Te2.83Cd3.27Te5.42d  [0,+1,+2]        [0.500,0.500,0.750]  9b
 Cd_i_Cs_Te2.83Cd3.27Te5.42e  [0,+1,+2]        [0.750,0.250,0.750]  9b
-Te_i_C1_Cd2.71Te2.71Cd4.01a  [-2,-1,0]        [0.458,0.167,0.104]  18c
-Te_i_C1_Cd2.71Te2.71Cd4.01b  [-2,-1,0]        [0.167,0.458,0.271]  18c
+Te_i_C1_Cd2.71Te2.71Cd4.00a  [-2,-1,0]        [0.458,0.167,0.104]  18c
+Te_i_C1_Cd2.71Te2.71Cd4.00b  [-2,-1,0]        [0.167,0.458,0.271]  18c
 Te_i_C1_Cd2.71Te2.71Cd4.25a  [-2,-1,0]        [0.250,0.250,0.188]  18c
 Te_i_C1_Cd2.71Te2.71Cd4.25b  [-2,-1,0]        [0.125,0.125,0.438]  18c
 Te_i_C1_Cd2.71Te2.71Cd4.25c  [-2,-1,0]        [0.375,0.375,0.438]  18c
@@ -498,8 +459,9 @@ def setUp(self):
             "standard structure, for which doped uses the spglib convention."
         )
 
-        # TODO: test all input parameters; extrinsic, interstitial_coords, interstitial/supercell gen
-        #  kwargs, target_frac_coords, charge_state_gen_kwargs setting... test all set as attributes
+        # TODO: test all input parameters set as attributes; extrinsic, interstitial_coords,
+        #  interstitial/supercell gen kwargs, target_frac_coords, charge_state_gen_kwargs setting...
+        # TODO: test charge_state_gen_kwargs, supercell_gen_kwargs
         # TODO: test Zn3P2 (and Sb2Se3)? Important test case(s) for charge state setting and Wyckoff
         #  handling (once charge state setting algorithm finalised a bit more)
 
@@ -625,7 +587,7 @@ def _check_defect_entry(self, defect_entry, defect_name, defect_gen, charge_stat
             axis=1,
         )
         min_dist = min(distance_matrix[distance_matrix > 0.01])
-        assert min_dist > 0.9  # default min_dist = 0.9
+        assert min_dist > defect_gen.interstitial_gen_kwargs.get("min_dist", 0.9)  # default min_dist = 0.9
         for conv_cell_frac_coords in defect_entry.equiv_conv_cell_frac_coords:
             distance_matrix = np.linalg.norm(
                 np.dot(
@@ -667,7 +629,10 @@ def _check_defect_entry(self, defect_entry, defect_name, defect_gen, charge_stat
         assert len(defect_entry.defect.equiv_conv_cell_frac_coords) == int(defect_entry.wyckoff[:-1])
         assert defect_entry.conv_cell_frac_coords in defect_entry.equiv_conv_cell_frac_coords
         for equiv_conv_cell_frac_coords in defect_entry.equiv_conv_cell_frac_coords:
-            assert equiv_conv_cell_frac_coords in defect_entry.defect.equiv_conv_cell_frac_coords
+            assert any(
+                np.array_equal(equiv_conv_cell_frac_coords, x)
+                for x in defect_entry.defect.equiv_conv_cell_frac_coords
+            )
         assert len(defect_entry.equivalent_supercell_sites) == int(defect_entry.wyckoff[:-1]) * (
             len(defect_entry.bulk_supercell) / len(defect_entry.conventional_structure)
         )
@@ -1048,6 +1013,32 @@ def _check_Se_Te(extrinsic_cdte_defect_gen, element="Se", idx=-1):
         # test defect entries
         assert len(cdte_se_defect_gen.defect_entries) == 72  # 22 more
 
+        # test warning when specifying an intrinsic element as extrinsic:
+        for extrinsic_arg in [
+            "Cd",
+            {"Te": "Cd"},
+            {
+                "Te": [
+                    "Cd",
+                ]
+            },
+            ["Cd"],
+        ]:
+            with warnings.catch_warnings(record=True) as w:
+                warnings.simplefilter("always")
+                cdte_defect_gen = DefectsGenerator(self.prim_cdte, extrinsic=extrinsic_arg)
+                non_ignored_warnings = [
+                    warning for warning in w if "get_magnetic_symmetry" not in str(warning.message)
+                ]  # pymatgen/spglib warning, ignored by default in doped but not here from setting
+                assert len(non_ignored_warnings) == 1
+                assert (
+                    "Specified 'extrinsic' elements ['Cd'] are present in the host structure, so do not "
+                    "need to be specified as 'extrinsic' in DefectsGenerator(). These will be ignored."
+                    in str(non_ignored_warnings[-1].message)
+                )
+
+        self.cdte_defect_gen_check(cdte_defect_gen)
+
     def test_processes(self):
         # first test setting processes with a small primitive cell (so it makes no difference):
         cdte_defect_gen, output = self._generate_and_test_no_warnings(self.prim_cdte, processes=4)
@@ -1061,6 +1052,133 @@ def test_processes(self):
         assert self.ytos_defect_gen_info in output
         self.ytos_defect_gen_check(ytos_defect_gen)
 
+    def test_interstitial_coords(self):
+        # first test that specifying the default interstitial coords for CdTe gives the same result as
+        # default:
+        cdte_interstitial_coords = [
+            [0.625, 0.625, 0.625],  # C3v
+            [0.750, 0.750, 0.750],  # Cd2.83
+            [0.500, 0.500, 0.500],  # Te2.83
+        ]
+        cdte_defect_gen, output = self._generate_and_test_no_warnings(
+            self.prim_cdte, interstitial_coords=cdte_interstitial_coords
+        )
+
+        assert self.cdte_defect_gen_info in output
+
+        # defect_gen_check changes defect_entries ordering, so save to json first:
+        self._save_defect_gen_jsons(cdte_defect_gen)
+        self.cdte_defect_gen_check(cdte_defect_gen)
+        self._load_and_test_defect_gen_jsons(cdte_defect_gen)
+
+        cdte_defect_gen, output = self._generate_and_test_no_warnings(
+            self.prim_cdte, interstitial_coords=[[0.5, 0.5, 0.5]], extrinsic={"Te": ["Se", "S"]}
+        )
+
+        assert self.cdte_defect_gen_info not in output
+
+        assert (
+            """Interstitials    Charge States          Conv. Cell Coords    Wyckoff
+---------------  ---------------------  -------------------  ---------
+Cd_i_Td          [0,+1,+2]              [0.500,0.500,0.500]  4b
+Te_i_Td          [-2,-1,0,+1,+2,+3,+4]  [0.500,0.500,0.500]  4b
+S_i_Td           [-2,-1,0]              [0.500,0.500,0.500]  4b
+Se_i_Td          [-2,-1,0]              [0.500,0.500,0.500]  4b"""
+            in output
+        )  # now only Td
+        self._general_defect_gen_check(cdte_defect_gen)
+
+        # test with YTOS conventional cell input
+        ytos_interstitial_coords = [  # in conventional structure! subset of Voronoi vertices
+            [0, 0.5, 0.18377232],  # C2v
+            [0, 0, 0.48467759],  # C4v_O2.68
+            [0, 0, 0.41783323],  # C4v_Y1.92
+            [0, 0.5, 0.25],  # D2d
+        ]
+        ytos_conv_struc, _swap_array = get_BCS_conventional_structure(self.ytos_bulk_supercell)
+        ytos_defect_gen, output = self._generate_and_test_no_warnings(
+            ytos_conv_struc, interstitial_coords=ytos_interstitial_coords
+        )
+
+        for line in output.splitlines():
+            assert line in self.ytos_defect_gen_info.splitlines()
+
+        self._general_defect_gen_check(ytos_defect_gen)
+        self._save_defect_gen_jsons(ytos_defect_gen)
+        self._load_and_test_defect_gen_jsons(ytos_defect_gen)
+
+        # test with CdTe supercell input:
+        cdte_supercell_interstitial_coords = [
+            [0.6875, 0.4375, 0.4375],  # C3v
+            [0.625, 0.375, 0.375],  # Cd2.83
+            [0.75, 0.5, 0.5],  # Te2.83
+        ]  # note that cdte_bulk_supercell has the slightly different orientation to
+        # defect_gen.bulk_supercell
+
+        cdte_defect_gen, output = self._generate_and_test_no_warnings(
+            self.cdte_bulk_supercell, interstitial_coords=cdte_supercell_interstitial_coords
+        )
+
+        assert self.cdte_defect_gen_info in output
+
+        self._save_defect_gen_jsons(cdte_defect_gen)
+        self.cdte_defect_gen_check(cdte_defect_gen)
+        self._load_and_test_defect_gen_jsons(cdte_defect_gen)
+
+        # with supercell input, single interstitial coord, within min_dist of host atom:
+        te_cd_1_metastable_c2v_antisite_supercell_frac_coords = [0.9999, 0.9999, 0.0313]
+
+        with warnings.catch_warnings(record=True) as w:
+            _cdte_defect_gen = DefectsGenerator(
+                self.cdte_bulk_supercell,
+                interstitial_coords=te_cd_1_metastable_c2v_antisite_supercell_frac_coords,
+            )
+            non_ignored_warnings = [
+                warning for warning in w if "get_magnetic_symmetry" not in str(warning.message)
+            ]  # pymatgen/spglib warning, ignored by default in doped but not here from setting
+            assert len(non_ignored_warnings) == 1
+            assert (
+                "Note that some manually-specified interstitial sites were skipped due to being too "
+                "close to host lattice sites (minimum distance = `min_dist` = 0.90 Å). If for some "
+                "reason you still want to include these sites, you can adjust `min_dist` (default = 0.9 "
+                "Å), or just use the default Voronoi tessellation algorithm for generating interstials ("
+                "by not setting the `interstitial_coords` argument)."
+                in str(non_ignored_warnings[-1].message)
+            )
+
+        cdte_defect_gen, output = self._generate_and_test_no_warnings(
+            self.cdte_bulk_supercell,
+            interstitial_coords=te_cd_1_metastable_c2v_antisite_supercell_frac_coords,
+            interstitial_gen_kwargs={"min_dist": 0.01},
+        )
+        assert "Cd_i_C2v         [0,+1,+2]              [0.000,0.000,0.063]  24f" in output
+        assert "Te_i_C2v         [-2,-1,0,+1,+2,+3,+4]  [0.000,0.000,0.063]  24f" in output
+
+        self._general_defect_gen_check(cdte_defect_gen)
+
+    def test_target_frac_coords(self):
+        defect_gen = DefectsGenerator(self.prim_cdte)
+        target_frac1_defect_gen = DefectsGenerator(self.prim_cdte, target_frac_coords=[0, 0, 0])
+        target_frac2_defect_gen = DefectsGenerator(self.prim_cdte, target_frac_coords=[0.15, 0.8, 0.777])
+
+        for i in [target_frac1_defect_gen, target_frac2_defect_gen]:
+            self._general_defect_gen_check(i)
+
+            for name, defect_entry in defect_gen.items():
+                # test equivalent supercell sites the same:
+                assert defect_entry.equivalent_supercell_sites == i[name].equivalent_supercell_sites
+
+                assert defect_entry.defect_supercell_site != i[name].defect_supercell_site
+
+                # test that the defect supercell site chosen is indeed the closest site to the target
+                # frac coords:
+                assert i[name].defect_supercell_site == min(
+                    i[name].equivalent_supercell_sites,
+                    key=lambda x: x.distance_and_image_from_frac_coords(
+                        i[name].defect_supercell_site.frac_coords
+                    )[0],
+                )
+
     def cdte_defect_gen_check(self, cdte_defect_gen):
         self._general_defect_gen_check(cdte_defect_gen)
 
@@ -1508,12 +1626,7 @@ def test_ytos_no_generate_supercell(self):
 
     def lmno_defect_gen_check(self, lmno_defect_gen, generate_supercell=True):
         self._general_defect_gen_check(lmno_defect_gen)
-        assert self.lmno_defect_gen_info_pt1 in lmno_defect_gen._defect_generator_info()
-        assert self.lmno_defect_gen_info_final in lmno_defect_gen._defect_generator_info()
-        assert (
-            self.lmno_defect_gen_info_interstitials in lmno_defect_gen._defect_generator_info()
-            or self.lmno_defect_gen_info_interstitials_GH in lmno_defect_gen._defect_generator_info()
-        )
+        assert self.lmno_defect_gen_info in lmno_defect_gen._defect_generator_info()
         assert lmno_defect_gen._BilbaoCS_conv_cell_vector_mapping == [0, 1, 2]
         # test attributes:
         assert self.structure_matcher.fit(  # reduces to primitive, but StructureMatcher still matches
@@ -1593,7 +1706,7 @@ def lmno_defect_gen_check(self, lmno_defect_gen, generate_supercell=True):
 
         np.testing.assert_allclose(
             lmno_defect_gen.defect_entries["Li_O_C3_+3"].conv_cell_frac_coords,
-            np.array([0.384, 0.384, 0.384]),
+            np.array([0.385, 0.385, 0.385]),
             atol=1e-3,
         )
         frac_coords = np.array(
@@ -1615,16 +1728,7 @@ def test_lmno(self):
         # used in this field). Tough to find suitable supercell, goes to 448-atom supercell.
         lmno_defect_gen, output = self._generate_and_test_no_warnings(self.lmno_primitive)
 
-        assert self.lmno_defect_gen_info_pt1 in output
-        assert self.lmno_defect_gen_info_final in output
-        assert (
-            self.lmno_defect_gen_info_interstitials in output
-            or self.lmno_defect_gen_info_interstitials_GH in output
-        )
-        if self.lmno_defect_gen_info_interstitials in output:
-            print("Original interstitials output printed")
-        else:  # for tracking purposes
-            print("GH-rounded interstitials output printed")
+        assert self.lmno_defect_gen_info in output
 
         self._save_defect_gen_jsons(lmno_defect_gen)
         self.lmno_defect_gen_check(lmno_defect_gen)
@@ -1639,17 +1743,7 @@ def test_lmno_no_generate_supercell(self):
             self.lmno_primitive, min_image_distance=8.28, generate_supercell=False
         )
 
-        assert self.lmno_defect_gen_info_pt1 in output
-        assert self.lmno_defect_gen_info_final in output
-        assert (
-            self.lmno_defect_gen_info_interstitials in output
-            or self.lmno_defect_gen_info_interstitials_GH in output
-        )
-
-        if self.lmno_defect_gen_info_interstitials in output:
-            print("Original interstitials output printed")
-        else:  # for tracking purposes
-            print("GH-rounded interstitials output printed")
+        assert self.lmno_defect_gen_info in output
 
         self._save_defect_gen_jsons(lmno_defect_gen)
         self.lmno_defect_gen_check(lmno_defect_gen, generate_supercell=False)
@@ -1926,32 +2020,32 @@ def agcu_defect_gen_check(self, agcu_defect_gen, generate_supercell=True):
 
         # explicitly test defect entry attributes
         assert (
-            agcu_defect_gen.defect_entries["Cu_i_C3v_Ag1.56Cu1.56Ag2.99b_+1"].defect.defect_type
+            agcu_defect_gen.defect_entries["Cu_i_C3v_Cu1.56Ag1.56Cu2.99b_+1"].defect.defect_type
             == DefectType.Interstitial
         )
-        assert agcu_defect_gen.defect_entries["Cu_i_C3v_Ag1.56Cu1.56Ag2.99b_+1"].wyckoff == "6c"
-        assert agcu_defect_gen.defect_entries["Cu_i_C3v_Ag1.56Cu1.56Ag2.99b_+1"].defect.multiplicity == 2
+        assert agcu_defect_gen.defect_entries["Cu_i_C3v_Cu1.56Ag1.56Cu2.99b_+1"].wyckoff == "6c"
+        assert agcu_defect_gen.defect_entries["Cu_i_C3v_Cu1.56Ag1.56Cu2.99b_+1"].defect.multiplicity == 2
         sc_frac_coords = np.array(
             [0.53125, 0.5, 0.395833] if generate_supercell else [0.375, 0.375, 0.375]
         )
         np.testing.assert_allclose(
-            agcu_defect_gen.defect_entries["Cu_i_C3v_Ag1.56Cu1.56Ag2.99b_+1"].sc_defect_frac_coords,
+            agcu_defect_gen.defect_entries["Cu_i_C3v_Cu1.56Ag1.56Cu2.99b_+1"].sc_defect_frac_coords,
             sc_frac_coords,  # closest to [0.5, 0.5, 0.5]
             rtol=1e-2,
         )
         assert (
             agcu_defect_gen.defect_entries[
-                "Cu_i_C3v_Ag1.56Cu1.56Ag2.99b_+1"
+                "Cu_i_C3v_Cu1.56Ag1.56Cu2.99b_+1"
             ].defect_supercell_site.specie.symbol
             == "Cu"
         )
         np.testing.assert_allclose(
-            agcu_defect_gen.defect_entries["Cu_i_C3v_Ag1.56Cu1.56Ag2.99b_+1"].conv_cell_frac_coords,
+            agcu_defect_gen.defect_entries["Cu_i_C3v_Cu1.56Ag1.56Cu2.99b_+1"].conv_cell_frac_coords,
             np.array([0.0, 0.0, 0.375]),
             rtol=1e-2,
         )
         np.testing.assert_allclose(
-            agcu_defect_gen.defect_entries["Cu_i_C3v_Ag1.56Cu1.56Ag2.99b_+1"].defect.site.frac_coords,
+            agcu_defect_gen.defect_entries["Cu_i_C3v_Cu1.56Ag1.56Cu2.99b_+1"].defect.site.frac_coords,
             np.array([0.375, 0.375, 0.375]),
             rtol=1e-2,
         )
@@ -1981,9 +2075,7 @@ def agcu_defect_gen_check(self, agcu_defect_gen, generate_supercell=True):
 
     def test_agcu(self):
         # test initialising with an intermetallic (where pymatgen oxidation state guessing fails)
-        agcu_defect_gen, output = self._generate_and_test_no_warnings(
-            self.agcu,
-        )
+        agcu_defect_gen, output = self._generate_and_test_no_warnings(self.agcu)
 
         assert self.agcu_defect_gen_info in output
 
diff --git a/tests/test_vasp.py b/tests/test_vasp.py
index a99cc52a2..b8241000c 100644
--- a/tests/test_vasp.py
+++ b/tests/test_vasp.py
@@ -270,7 +270,7 @@ def _check_single_vasp_dir(
                 assert test_poscar.structure == poscar.structure
 
             if check_potcar_spec:
-                with open(f"{generated_dir}/{folder}/{vasp_type}/POTCAR.spec") as file:
+                with open(f"{generated_dir}/{folder}/{vasp_type}/POTCAR.spec", encoding="utf-8") as file:
                     contents = file.readlines()
                     assert contents[0] in ["Cd", "Cd\n"]
                     assert contents[1] in ["Te", "Te\n"]
@@ -391,7 +391,7 @@ def test_cdte_files(self):
         defects_set.write_files(potcar_spec=True, vasp_gam=True)  # include vasp_gam to compare POTCAR.spec
         for folder in os.listdir("."):
             if os.path.isdir(f"{folder}/vasp_gam"):
-                with open(f"{folder}/vasp_gam/POTCAR.spec") as file:
+                with open(f"{folder}/vasp_gam/POTCAR.spec", encoding="utf-8") as file:
                     contents = file.readlines()
                     assert contents[0] in ["Cd_sv_GW", "Cd_sv_GW\n"]
                     assert contents[1] in ["Te_GW", "Te_GW\n"]