mat3ra-esse 2025.5.17.post0__py3-none-any.whl → 2025.5.17.post1__py3-none-any.whl

mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py

@@ -19,115 +19,115 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name162(Enum):
+class Name178(Enum):
     harris_foulkes = "harris_foulkes"
 
 
-class ScalarSchema17(BaseModel):
-    name: Optional[Name162] = None
+class ScalarSchema19(BaseModel):
+    name: Optional[Name178] = None
     value: float
 
 
-class Name163(Enum):
+class Name179(Enum):
     one_electron = "one_electron"
 
 
-class ScalarSchema18(BaseModel):
-    name: Optional[Name163] = None
+class ScalarSchema20(BaseModel):
+    name: Optional[Name179] = None
     value: float
 
 
-class Name164(Enum):
+class Name180(Enum):
     hartree = "hartree"
 
 
-class ScalarSchema19(BaseModel):
-    name: Optional[Name164] = None
+class ScalarSchema21(BaseModel):
+    name: Optional[Name180] = None
     value: float
 
 
-class Name165(Enum):
+class Name181(Enum):
     exchange = "exchange"
 
 
-class ScalarSchema20(BaseModel):
-    name: Optional[Name165] = None
+class ScalarSchema22(BaseModel):
+    name: Optional[Name181] = None
     value: float
 
 
-class Name166(Enum):
+class Name182(Enum):
     exchange_correlation = "exchange_correlation"
 
 
-class ScalarSchema21(BaseModel):
-    name: Optional[Name166] = None
+class ScalarSchema23(BaseModel):
+    name: Optional[Name182] = None
     value: float
 
 
-class Name167(Enum):
+class Name183(Enum):
     ewald = "ewald"
 
 
-class ScalarSchema22(BaseModel):
-    name: Optional[Name167] = None
+class ScalarSchema24(BaseModel):
+    name: Optional[Name183] = None
     value: float
 
 
-class Name168(Enum):
+class Name184(Enum):
     alphaZ = "alphaZ"
 
 
-class ScalarSchema23(BaseModel):
-    name: Optional[Name168] = None
+class ScalarSchema25(BaseModel):
+    name: Optional[Name184] = None
     value: float
 
 
-class Name169(Enum):
+class Name185(Enum):
     atomic_energy = "atomic_energy"
 
 
-class ScalarSchema24(BaseModel):
-    name: Optional[Name169] = None
+class ScalarSchema26(BaseModel):
+    name: Optional[Name185] = None
     value: float
 
 
-class Name170(Enum):
+class Name186(Enum):
     eigenvalues = "eigenvalues"
 
 
-class ScalarSchema25(BaseModel):
-    name: Optional[Name170] = None
+class ScalarSchema27(BaseModel):
+    name: Optional[Name186] = None
     value: float
 
 
-class Name171(Enum):
+class Name187(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
-class ScalarSchema26(BaseModel):
-    name: Optional[Name171] = None
+class ScalarSchema28(BaseModel):
+    name: Optional[Name187] = None
     value: float
 
 
-class Name172(Enum):
+class Name188(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
-class ScalarSchema27(BaseModel):
-    name: Optional[Name172] = None
+class ScalarSchema29(BaseModel):
+    name: Optional[Name188] = None
     value: float
 
 
-class Name173(Enum):
+class Name189(Enum):
     hartree_fock = "hartree_fock"
 
 
-class ScalarSchema28(BaseModel):
-    name: Optional[Name173] = None
+class ScalarSchema30(BaseModel):
+    name: Optional[Name189] = None
     value: float
 
 
-class Name174(Enum):
+class Name190(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -146,53 +146,53 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     product of temperature and configurational entropy
     """
-    harrisFoulkes: Optional[ScalarSchema17] = Field(None, title="scalar schema")
+    harrisFoulkes: Optional[ScalarSchema19] = Field(None, title="scalar schema")
     """
     non self-consitent energy based on an input charge density
     """
-    oneElectron: Optional[ScalarSchema18] = Field(None, title="scalar schema")
+    oneElectron: Optional[ScalarSchema20] = Field(None, title="scalar schema")
     """
     kinetic + pseudopotential energy
     """
-    hartree: Optional[ScalarSchema19] = Field(None, title="scalar schema")
+    hartree: Optional[ScalarSchema21] = Field(None, title="scalar schema")
     """
     energy due to coulomb potential
     """
-    exchange: Optional[ScalarSchema20] = Field(None, title="scalar schema")
+    exchange: Optional[ScalarSchema22] = Field(None, title="scalar schema")
     """
     exchange energy
     """
-    exchangeCorrelation: Optional[ScalarSchema21] = Field(None, title="scalar schema")
+    exchangeCorrelation: Optional[ScalarSchema23] = Field(None, title="scalar schema")
     """
     exchange and correlation energy per particle
     """
-    ewald: Optional[ScalarSchema22] = Field(None, title="scalar schema")
+    ewald: Optional[ScalarSchema24] = Field(None, title="scalar schema")
     """
     summation of interaction energies at long length scales due to coloumbic interactions
     """
-    alphaZ: Optional[ScalarSchema23] = Field(None, title="scalar schema")
+    alphaZ: Optional[ScalarSchema25] = Field(None, title="scalar schema")
     """
     divergent electrostatic ion interaction in compensating electron gas
     """
-    atomicEnergy: Optional[ScalarSchema24] = Field(None, title="scalar schema")
+    atomicEnergy: Optional[ScalarSchema26] = Field(None, title="scalar schema")
     """
     kinetic energy of wavefunctions in the atomic limit
     """
-    eigenvalues: Optional[ScalarSchema25] = Field(None, title="scalar schema")
+    eigenvalues: Optional[ScalarSchema27] = Field(None, title="scalar schema")
     """
     sum of one electron energies of kinetic, electrostatic, and exchange correlation
     """
-    PAWDoubleCounting2: Optional[ScalarSchema26] = Field(None, title="scalar schema")
+    PAWDoubleCounting2: Optional[ScalarSchema28] = Field(None, title="scalar schema")
     """
     double counting correction 2
     """
-    PAWDoubleCounting3: Optional[ScalarSchema27] = Field(None, title="scalar schema")
+    PAWDoubleCounting3: Optional[ScalarSchema29] = Field(None, title="scalar schema")
     """
     double counting correction 3
     """
-    hartreeFock: Optional[ScalarSchema28] = Field(None, title="scalar schema")
+    hartreeFock: Optional[ScalarSchema30] = Field(None, title="scalar schema")
     """
     hartree-fock contribution
     """
-    name: Optional[Name174] = None
+    name: Optional[Name190] = None
     units: Optional[Units] = None

mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py

@@ -38,7 +38,7 @@ class Label17(Enum):
     Absorption_coefficient = "Absorption coefficient"
 
 
-class Units91(Enum):
+class Units97(Enum):
     field_debye_angstrom__2 = "(debye/angstrom)^2"
     km_mol = "km/mol"
     m_mol = "m/mol"
@@ -50,7 +50,7 @@ class AxisSchema20(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units91] = None
+    units: Optional[Units97] = None
     """
     units for an axis
     """

mat3ra/esse/models/properties_directory/scalar/electron_affinity.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units40(Enum):
+class Units55(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ElectronAffinitySchema(BaseModel):
     name: Name
-    units: Union[Units, Units40]
+    units: Union[Units, Units55]
     value: float

mat3ra/esse/models/properties_directory/scalar/fermi_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units47(Enum):
+class Units62(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FermiEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units47]
+    units: Union[Units, Units62]
     value: float

mat3ra/esse/models/properties_directory/scalar/formation_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units49(Enum):
+class Units64(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FormationEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units49]
+    units: Union[Units, Units64]
     value: float

mat3ra/esse/models/properties_directory/scalar/ionization_potential.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units57(Enum):
+class Units72(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class IonizationPotentialSchema(BaseModel):
     name: Name
-    units: Union[Units, Units57]
+    units: Union[Units, Units72]
     value: float

mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units78(Enum):
+class Units84(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ReactionEnergyBarrierSchema(BaseModel):
     name: Name
-    units: Union[Units, Units78]
+    units: Union[Units, Units84]
     value: float

mat3ra/esse/models/properties_directory/scalar/surface_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units82(Enum):
+class Units88(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units82]
+    units: Union[Units, Units88]
     value: float

mat3ra/esse/models/properties_directory/scalar/total_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units85(Enum):
+class Units91(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class TotalEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units85]
+    units: Union[Units, Units91]
     value: float

mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units89(Enum):
+class Units95(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units89]
+    units: Union[Units, Units95]
     value: float

mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units94(Enum):
+class Units100(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units94]
+    units: Union[Units, Units100]
     value: float

mat3ra/esse/models/properties_directory/structural/molecular_pattern.py

@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name118(Enum):
+class Name158(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name118] = None
+    name: Optional[Name158] = None
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each
@@ -50,12 +50,12 @@ class RingPatternSchema(BaseModel):
     isAromatic: Optional[bool] = None
 
 
-class Name119(Enum):
+class Name159(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name119] = None
+    name: Optional[Name159] = None
     atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
     """
     array of objects containing integer id each

mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py

@@ -18,14 +18,14 @@ class Units(Enum):
     eV = "eV"
 
 
-class Units54(Enum):
+class Units69(Enum):
     eV = "eV"
     Ry = "Ry"
     hartree = "hartree"
 
 
 class Electronic(BaseModel):
-    units: Optional[Units54] = None
+    units: Optional[Units69] = None
     """
     units for force tolerance
     """

{mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.5.17.post0
+Version: 2025.5.17.post1
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE

{mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post1.dist-info}/RECORD

@@ -2,17 +2,17 @@ mat3ra/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 mat3ra/esse/__init__.py,sha256=nN0dOkxbOK6sWOTNr8aBGi9bQsI9sy6B2nn0UP29-sI,1244
 mat3ra/esse/utils.py,sha256=-FexdtkOYGEWmwJUwWDuJferibc7M1YzUH738Bffuxo,1727
 mat3ra/esse/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-mat3ra/esse/data/examples.py,sha256=ThOlaFxBZCJs3v8fSBP0XQZw0HL4JTi6KloWdIqx7hI,54800
+mat3ra/esse/data/examples.py,sha256=Xrc5rv2MmkX-pJnUGs-go_WdFNQAcjgfpubdvszADv0,65467
 mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
-mat3ra/esse/data/schemas.py,sha256=dLxU-CGYrq0TTfJOwpnd5ghhDKZqwp8I-vl6VLIGY8U,1779407
+mat3ra/esse/data/schemas.py,sha256=IaDggGQIugdoSwGXOQlIxdzJTmuIZc7CZqZUT8Y1J-s,1813142
 mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/element.py,sha256=BkbJnlxQ9b1uE9p9C4RfmTc5xCQ0Jzue66lSNHrHohw,2944
+mat3ra/esse/models/element.py,sha256=Hms1a2wxd4AOI3b6ht2bjl5KLRZR9W_lk_vaUWhdcv0,2948
 mat3ra/esse/models/project.py,sha256=fqUckRBLyCzVc_77-EtQUg_zFDV_zTYfnLmOoE77zPE,1148
 mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/atoms.py,sha256=KJoqkT9hV3J_xJmaHCLx7bAEBxvGxz0_ZC76b9Auu2k,1451
 mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/db_entry.py,sha256=U1u7lcPwZCymrEfiOrkjT0nbvDDaiz83LiVUGKtx18s,1909
 mat3ra/esse/models/apse/file/applications/espresso/7.2/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=Tz5Mz5r9W1qKZCoV-9NDsMMzzXWxzPBoA00kDFVeJis,74723
+mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=fxXOA1ddYqYwOJIZxYUjIJVgSH8FGlllqsyvi5qYrh8,74723
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_positions.py,sha256=mnHklX-WdQl7yHBykTvnpid3zOzOVv6fr9kLCIhK85c,1271
 mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_species.py,sha256=DEYl0xPnsY2XIyRIJhvny8BmaKLASkdBbIN1Xc-o--c,1180
@@ -94,7 +94,7 @@ mat3ra/esse/models/core/reusable/band_gap.py,sha256=_L79BKX80sAH7ZuyxFSdomJLS2dq
 mat3ra/esse/models/core/reusable/categories.py,sha256=Z90c6gdSMUdEYwoThEyusMXb5ufqoQh-tISYafPWwME,1350
 mat3ra/esse/models/core/reusable/category_path.py,sha256=SFyMHOXwrIewKkr4lCZRfSO-oszEx29XEK6TuLJrBtQ,359
 mat3ra/esse/models/core/reusable/dielectric_tensor_component.py,sha256=_rr6oeTSxUp9iIwaDNt84oeu32_EMXB2vb-MeuxosjY,623
-mat3ra/esse/models/core/reusable/energy.py,sha256=qGAgrXgJrZWyt70pptomMlvLrSt8d6_DD7lWfI_FndQ,512
+mat3ra/esse/models/core/reusable/energy.py,sha256=DFRgaD8fgL5g47nsFpr2dInji_VKkFEQXlYAGiH-_xk,512
 mat3ra/esse/models/core/reusable/energy_accuracy_levels.py,sha256=ndCRZOzYZZ-Ok-mjANEKtvOuMSQvE2WzCXqXvrJrNtA,655
 mat3ra/esse/models/core/reusable/file_metadata.py,sha256=DyPL1zQJR3HTyOGgvQzE7BxasTCkVRffeG_4WKfxf-8,520
 mat3ra/esse/models/core/reusable/frequency_function_matrix.py,sha256=I4B-ukMJ_aGpP_PHDd63bW8Jav1mreGeMiLqtrElIno,429
@@ -126,7 +126,7 @@ mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py,sha256=g7
 mat3ra/esse/models/job/__init__.py,sha256=tQXT9GQRHDoVyW9AmI_Sjkqg78fkKSb4tL6TmWn--m4,64815
 mat3ra/esse/models/job/base.py,sha256=QZzYedxsoGbqQvIgLhBsCQDWvTlTgXM64-Jcy-Z4umc,8088
 mat3ra/esse/models/job/compute.py,sha256=strKlGY8VnnnFij3KxxZr2Hozf2_zhujhTb4cQxP5KU,5501
-mat3ra/esse/models/material/__init__.py,sha256=Jg6TeT-SA-lLUwfWHlnMkwVqLziik-r3isPxtjXT_ns,11681
+mat3ra/esse/models/material/__init__.py,sha256=sghqE-Le2uLd6CMHeQs3Yyh-aqnab61msLCxCT0Vprw,11681
 mat3ra/esse/models/material/consistency_check.py,sha256=6fF96LF_xOwT4k47Ez3ADx3-yVnREgwY95N5aA12o0c,934
 mat3ra/esse/models/material/conventional.py,sha256=y6PGJsMs4ktea-q9LGZnRIYscFjfWjdZFmeyehAJdBE,303
 mat3ra/esse/models/material/builders/base/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
@@ -147,12 +147,16 @@ mat3ra/esse/models/material/reusable/slab/vacuum.py,sha256=GlJFBUUYc8JP-zqdLXaUf
 mat3ra/esse/models/material/reusable/slab/enums/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/material/reusable/slab/enums/exposed_face.py,sha256=-MUlEELT-ec-0XtmZrsrs2HVviP-ITmhxJYiR_1ab5M,268
 mat3ra/esse/models/materials_category/defects/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/configuration.py,sha256=Dv9ik3_Q2yDp5Re_MNrXyr_dpJ9SPqyofBrKn2QWvGg,11953
+mat3ra/esse/models/materials_category/defects/configuration.py,sha256=_tkMnpsyQ1YggJXHIXUiNGRO8bUzIu0E8Ff5S72eFp8,12064
 mat3ra/esse/models/materials_category/defects/enums.py,sha256=mRxMaTANr1UiHyO2zBN2j5OchPCCf8FGOTKV1Ja6cSQ,245
 mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/configuration.py,sha256=KOgTM-Nf5dDcWd3jeaXRQqXMWSZUsWWBk1Rw4ZNXepk,12191
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/configuration.py,sha256=e2ktSVdRIeVqA0t1qn2OPR60DUvvtTOeCUvrvJ0Tgjw,12302
 mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py,sha256=fqCDslDtu05vFxoxoAHkdZK3pQeLTzhGY5MtMlpjWlA,14018
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py,sha256=wo9ul3W33KXnPFaC7jCrXZ8C6ZqBR5FawAiNeq7J2Sc,14018
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/configuration.py,sha256=3tnsqhI-MkC6rtLgmAWlZJCTMFVUgU1z-vkRokFaB2M,12282
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/configuration.py,sha256=aHvKbUTrwCBx4wPsqjcwygwLtt-EiiaF1HT-pKPCe2Y,12308
 mat3ra/esse/models/materials_category/defects/enums/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defects/enums/atom_placement_method.py,sha256=r2_0uqfUU5oq8EYwX9DJ387FkliyMI7g3ys1DmvdxKs,555
 mat3ra/esse/models/materials_category/defects/enums/complex_defect_type.py,sha256=v9IU5XENca1s9-dezzmRxAQT-rtcUdBnHAU0DBkQJAY,399
@@ -160,7 +164,7 @@ mat3ra/esse/models/materials_category/defects/enums/coordinates_shape.py,sha256=
 mat3ra/esse/models/materials_category/defects/enums/point_defect_type.py,sha256=Wsg5UOsO9cvpuATN0RMPIwuo8DsEBCQDa2X4pez22Ho,313
 mat3ra/esse/models/materials_category/defects/enums/slab_defect_type.py,sha256=zbxuqPNU-KCFelxM1iLHNvKGpq0Dhb9fKxfIbf85lvc,412
 mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/configuration.py,sha256=XX3KzkupsXZ66Lcogy2oBG4jYKQzTv4wb14el07sEjk,10832
+mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/configuration.py,sha256=U4faSoWiNE22Dh11pRUdbVsyebPOqbreclG0QzhHXmc,12794
 mat3ra/esse/models/materials_category/defects/slab/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defects/slab/configuration.py,sha256=6yZFhYuWyfuYj8Y-VpDf0o52MMbzbf-o_gVrEIZXZhQ,10258
 mat3ra/esse/models/materials_category/defects/two_dimensional/island/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
@@ -172,21 +176,23 @@ mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom/base_confi
 mat3ra/esse/models/materials_category/defects/zero_dimensional/adatom/configuration.py,sha256=gr70EtIa9rnmFuoEh2mmm6m_Jj3o1QTExS8u2pu9rOU,10431
 mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair.py,sha256=FqxYnlPdufEQPg4wnMKgZKBCX8pc660uffyu0OF0JKo,33469
+mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
+mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/configuration.py,sha256=nqk56wI5KdWhLOTchXqYSjDLC4QvjJcZo4ch4Ijteds,33488
 mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair/configuration.py,sha256=P1pZbjMW3spvK0YHUrl3IJP_VojjHYmtgSUTiU7Mzhc,26775
 mat3ra/esse/models/materials_category/defects/zero_dimensional/point/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defects/zero_dimensional/point/base_configuration.py,sha256=v9wGMjyrHcAl1TVuDl-aMWP-QIsfzM1lczo-dE8MeaY,870
-mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py,sha256=Gy7sWvQSWUNwlhlcDQ7TAfbyJdvBU5_Dq0PPtWZcnCA,13995
+mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py,sha256=DVj-c-pjGHC0IHeJV_LtDr6DY2KDwju82YSHPy7gNjw,13995
 mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py,sha256=lDrwc13UQpnWr4wNwR0nEN17JFUqYxRKLp1hnERtjxI,14040
+mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py,sha256=wVZXQ95fl1SqGdG8IZ_XsapK0F_stpisAHsE1xIwvd8,14040
 mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/configuration.py,sha256=lNZcty5QMn2kCbz6ZbYCUFT3t3ZASSTqiqePF8W9tMk,14040
+mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/configuration.py,sha256=b9wb3ItMViWAOtJfzjgyXNIOo6uejjzDdMO2II-rqCA,14040
 mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py,sha256=rwe0oJhuRiRHmJux5fwAmHMNtcmfizgiiAbwQC_nraM,14025
+mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py,sha256=D59m3KrC70p3fsGfs4aptWlGakwkwdqb-Fhrpw3tiBc,14025
 mat3ra/esse/models/materials_category/defects/zero_dimensional/slab/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/materials_category/defects/zero_dimensional/slab/configuration.py,sha256=a-ib5sO9Sjn1PlbK0_kYBBonzJtbfnK6aaCeh0jOWlE,11018
 mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py,sha256=5DURmT0rsZe_ZV31G4SkLUEzXkpWWru49m2tE63TV8w,13161
+mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py,sha256=0QVJSyJiOQ7q2s3K5xpySZixALHonNIcqEPsyGMWVNw,13169
 mat3ra/esse/models/method/__init__.py,sha256=KErSMWtloFyYMkQVa8lWT-fox0LgnDD3395K9aLbNNY,668
 mat3ra/esse/models/method/categorized_method.py,sha256=f2dQIPERDoY61WL-KR_6dmAftRyPv_d_J6XSaV5yjqE,2479
 mat3ra/esse/models/method/method_parameters.py,sha256=CH4qkchLAsq_L0iaet5dESnbTePbQYfXK47U8MemrxQ,1086
@@ -366,7 +372,7 @@ mat3ra/esse/models/models_directory/legacy/dft.py,sha256=4S3t0S0Mbj1Vo2QqfZMJO3S
 mat3ra/esse/models/models_directory/legacy/ml.py,sha256=QRKfPsxElrbdDBLMCzcKtQ8dMqwes3IqiI4udyKGjJ0,1112
 mat3ra/esse/models/models_directory/legacy/unknown.py,sha256=GxE6kGWW1vv_gRNbatQcvgt0V5RVayroQVLclPs19Lk,1134
 mat3ra/esse/models/properties_directory/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/properties_directory/derived_properties.py,sha256=nu8IuB33ClDt8G-Su1zrJX80_MsVX3FTYrkE5An_-kw,3010
+mat3ra/esse/models/properties_directory/derived_properties.py,sha256=h0ciA1j-gYv5NmMgkS_jUPwWEjP2aGTWaAUCKxZ8YxY,3017
 mat3ra/esse/models/properties_directory/electronic_configuration.py,sha256=B0BdTCuUf25tXd2w2kJyLtnfNJwWUnl6tYhXeZvwFjQ,480
 mat3ra/esse/models/properties_directory/elemental/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/properties_directory/elemental/atomic_radius.py,sha256=VsSKIbLYl9GseztXyzggDAMyMH0qJ3s_9IS8lxYKz88,591
@@ -377,31 +383,31 @@ mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py,
 mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py,sha256=7ypgPAH8RgGlntishJctQeAFDsjBUbSoZ0GfRwue85I,1817
 mat3ra/esse/models/properties_directory/non_scalar/band_structure.py,sha256=W7-ZbbqDqEC42glSrpzvR__UvKeEA7rWEM5kDrp97BY,1588
 mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py,sha256=PSA9V0WCP0Zur_OmzFPLD_3X8Ovttl1z4yzMeWBDOy8,1295
-mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py,sha256=1Skq2pXK1rwpQDNXmumfFuF8pGltE11mCX4O_nsstiA,2010
+mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py,sha256=lIhWo5nqYhFC0UPUJiZAgibJd7til8Pnkg-458EnB_I,2010
 mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py,sha256=_1KlHVqxzjgh9Z36kpsjeHRi-SsjxhmLWt8wMYi_6rc,807
 mat3ra/esse/models/properties_directory/non_scalar/file_content.py,sha256=4sLUkzH_EQ-aViO7aCxhPgNDXIAr2MqfF6vQfZaC6pc,1429
 mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py,sha256=D54t-aVR681xVuXUsaHboyrOPWWuamNrpEEFrLDCT5g,851
 mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py,sha256=cPf7FiOgOUi1ozzirTq4tomjqWxAlk6zybuhsYrba1w,1256
 mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py,sha256=xDW1U9JsHKdoPZlTPmm-mDepEqHoOEomQNFDc1pPtbk,1278
-mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py,sha256=tp77uuAKFfHR6WSTePBYjZzeVQvPhb35nlw_MdoEspA,1382
-mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py,sha256=1spxI8O-zHQbsyd5Rd7TWl3s9VP2Bu1aQWVmURqS8_Q,1403
+mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py,sha256=rHBAGj-_5A9_J6vQtVTWz52iC-A26yxHPfqLYsX97cA,1382
+mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py,sha256=lY4ZBIIsT9S2b1ZN1WrHDjwghlOEA4hchFyG94zWOIY,1403
 mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py,sha256=4_U9JxGoTN6O81IhdZU3O8QMjNLdpXTw8O-ueTvEIj8,1384
 mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py,sha256=-vSlIz6eI38cijkRYXCoCP5L55f9zM9Z3VLICdpzbi8,1421
 mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py,sha256=dFsa5qUQo8PDiZG_tZ-DQX7YiXflvb_gcGQHm9NXmMc,758
-mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=adCWQ6kk7P9OzLbl69UA6Xn1dDa3yN2aarZLEg_k_l4,4464
-mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=HxQzNK9nTg-Ry1chN4hkJknDi-YZzCXlBRFCHQf2D1Q,1562
+mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=DbXdDplNDkUphZRCtdaiW3RCFzqOqEMmFsmUJ24gbP4,4464
+mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=hqavnipM00I40hCxjKcm4JvwKJcrNcjx2dYrS38ZDiY,1562
 mat3ra/esse/models/properties_directory/scalar/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
-mat3ra/esse/models/properties_directory/scalar/electron_affinity.py,sha256=4qE8A7FOkee3-P3pYsHxQ0fFYy_Z1uLS2Nxjqc2nX04,612
-mat3ra/esse/models/properties_directory/scalar/fermi_energy.py,sha256=7FzkZGoAmO-NZsFTa-bt1PexLg2SgpmU1T5OgnmKvEg,592
-mat3ra/esse/models/properties_directory/scalar/formation_energy.py,sha256=Hau0IGtPnMYkz5iBt7Gs06EqTOQgXX4iU7Nc3SZtOQ8,608
-mat3ra/esse/models/properties_directory/scalar/ionization_potential.py,sha256=A4zXxYMyLmskW-Io3ufvclzsyk6UUonxlmkLKNn9ieo,624
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 mat3ra/esse/models/properties_directory/scalar/pressure.py,sha256=I6OrUOgvCUmXr1dD7Gfn17wAObEWVJW5vy6bdHf5qYE,443
-mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py,sha256=8VDAWeE8Q4Paj96mq3YTRoV6hGBUVbyR3lQBFashds8,635
-mat3ra/esse/models/properties_directory/scalar/surface_energy.py,sha256=nXwX95qA8ON06D_OCn6KVMsgB5EZyuNZdezACp49upA,600
-mat3ra/esse/models/properties_directory/scalar/total_energy.py,sha256=86ImesKD5rSsnOKGUywQM9HyrdUtTiOWBgbfIe2YK_I,592
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 mat3ra/esse/models/properties_directory/scalar/total_force.py,sha256=l8X_eaNZNgm5rT_vEsNm5uaxBhAs3zGAcY-3MQHKLss,581
-mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py,sha256=uLA6zm2S-AXiupOTHObJmdpP4PPMl5rBgKR_wMxJZ8o,619
-mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=CTHmszzH5cSpMhTMAFMpnCcFy7IU35FjHo8DX6wwX5g,611
+mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py,sha256=-qmHf70tn52t9YFTRaUxUYj1ZQbmBCxuN8-14VZPFps,619
+mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=67Sykp-GWQ7BqzBM-eAIWI8OEww71hx6Iy-yw-pDjmg,613
 mat3ra/esse/models/properties_directory/structural/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/properties_directory/structural/atomic_forces.py,sha256=yPM70FgjTSditbp9BweIRO6eqIPjUyLn0lZfK7c2iDw,900
 mat3ra/esse/models/properties_directory/structural/density.py,sha256=5DnHGdXovz-hGHM8EZBzeWM5s8_oaTZ16V1_p-UfvNw,439
@@ -409,7 +415,7 @@ mat3ra/esse/models/properties_directory/structural/elemental_ratio.py,sha256=wgP
 mat3ra/esse/models/properties_directory/structural/inchi.py,sha256=xCi4OEhXn8ie3zzA2W8fIM3lXNMxgk75tiZYFoQs1us,366
 mat3ra/esse/models/properties_directory/structural/inchi_key.py,sha256=bxthmbu3SOeuloWXgFnIOdKtf4cokXVIP_y8Ya9Pe08,381
 mat3ra/esse/models/properties_directory/structural/magnetic_moments.py,sha256=sgvKUcrr5iVhWTbalWt_-aGxUo9MFU9qLivCfmbr-nI,774
-mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=A0rzbku9mEXMt6HY-x1rz0UPTifBLzo0lW9JiOLWbMA,1793
+mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=PMD6kvbyBnmulByWpV-CnpjUZaAadAhVqbEFST_97Eo,1793
 mat3ra/esse/models/properties_directory/structural/p_norm.py,sha256=A6EJUYY6dzGH7Uq1jTCLj42ePRPSsg7pE4dOL3bxQmA,445
 mat3ra/esse/models/properties_directory/structural/symmetry.py,sha256=aJLmfkhOBRXsJRUacU49465EEa0P_rRU8Dq8lDRFjO8,840
 mat3ra/esse/models/properties_directory/structural/volume.py,sha256=nxXXQKaknwfKp43tslUza_lpa2BPpLrrIvwoq4C1ca8,443
@@ -441,7 +447,7 @@ mat3ra/esse/models/properties_directory/structural/patterns/ring.py,sha256=vZ7ts
 mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py,sha256=KnVmYAti3CfLIds1wVM8qW_cN75VGGdWQ7Ew3VFPpSE,742
 mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py,sha256=MuMgO1Gq1285cvnjASCcFsHOD2ArcSjrV2OOWISF-M4,558
-mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=1fl3oDEDH4jnT_CtBAqY-HwUnJMi1OYUjrZhqfWqVaQ,1306
+mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=ZJB2Kf-3McB_u_4hktv0eIS-iWPnk8nP5K_fEXTcp7M,1306
 mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py,sha256=zQi62_9dhbhFfN-iaqvzftnuYWG8-iVKmVYIDID0v8w,915
 mat3ra/esse/models/property/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
 mat3ra/esse/models/property/base.py,sha256=mb5Q1XgYt7WrFhUir0O99ufQNzhiJog0yfoqECokquA,5003
@@ -578,8 +584,8 @@ mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py,sha256=CIb
 mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py,sha256=VouM6ETdIKTiktSTeEpP2pdHZuYHwHrir4W5TLoO_sE,354
 mat3ra/esse/models/workflow/unit/runtime/runtime_item.py,sha256=PujG7jcL8RDok9RSJiEKEB85-uGLoimVnK2k7gqyf2I,471
 mat3ra/esse/models/workflow/unit/runtime/runtime_items.py,sha256=Yi53LFKBWqx8oGA1Po38ulfSy-QaBP38VwWk45Q7ZJQ,943
-mat3ra_esse-2025.5.17.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
-mat3ra_esse-2025.5.17.post0.dist-info/METADATA,sha256=JqIBHiIdcnXYnWG4CANlAg0tozd3PXhklQLuei6CDZI,9000
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