Index

A

AlignedPhaseDataset (class in surface_pd.thermodynamics) analyze() (surface_pd.core.EnumerationSlab method)

apply_enumeration() (surface_pd.core.SurfaceEnumerator method) atomic_fraction() (surface_pd.plot.CompositionColoring class method)

B

bulk_unit_count (surface_pd.thermodynamics.DatasetAlignment property)

C

calculation_method (surface_pd.configuration.PhaseDiagramConfiguration property) (surface_pd.thermodynamics.AlignedPhaseDataset property) chemical_potentials() (surface_pd.thermodynamics.GrandPotentialModel method) ChemicalPotentialModel (class in surface_pd.thermodynamics) component_ratio() (surface_pd.plot.CompositionColoring class method) components (surface_pd.configuration.PhaseDiagramConfiguration property) (surface_pd.thermodynamics.AlignedPhaseDataset property)

CompositionColoring (class in surface_pd.plot) ConstantChemicalPotential (class in surface_pd.thermodynamics) coordinate (surface_pd.core.SlabLayer attribute) create_aligned_dataset() (surface_pd.thermodynamics.DatasetAlignment method) create_diagram_specification() (surface_pd.configuration.PhaseDiagramConfiguration method)

D

dataset_id (surface_pd.thermodynamics.AlignedPhaseDataset property) DatasetAlignment (class in surface_pd.thermodynamics) dependent_components (surface_pd.thermodynamics.GrandPotentialModel property)

DiagramAxis (class in surface_pd.thermodynamics) DirectChemicalPotential (class in surface_pd.thermodynamics) direction (surface_pd.core.EnumerationSlab property)

E

energy_offset_ev (surface_pd.thermodynamics.AlignedPhaseDataset property) (surface_pd.thermodynamics.DatasetAlignment property) enumerated_site_indices (surface_pd.core.SlabAnalysis attribute) enumerated_species (surface_pd.core.EnumerationSlab property) enumeration_metadata (surface_pd.core.EnumerationSlab property) EnumerationSlab (class in surface_pd.core)

evaluate() (surface_pd.thermodynamics.ChemicalPotentialModel method) (surface_pd.thermodynamics.ConstantChemicalPotential method) (surface_pd.thermodynamics.DirectChemicalPotential method) (surface_pd.thermodynamics.FixedPressureOxygenChemicalPotential method) (surface_pd.thermodynamics.GrandPotentialModel method) (surface_pd.thermodynamics.IntercalationChemicalPotential method) (surface_pd.thermodynamics.PhaseDiagramSpecification method)

F

fixed_region_bounds_angstrom (surface_pd.core.SlabAnalysis attribute) fixed_site_indices (surface_pd.core.SlabAnalysis attribute)

FixedPressureOxygenChemicalPotential (class in surface_pd.thermodynamics) from_file() (surface_pd.core.EnumerationSlab class method) from_structure() (surface_pd.core.EnumerationSlab class method)

G

get_phase() (surface_pd.thermodynamics.AlignedPhaseDataset method) (surface_pd.thermodynamics.PhaseDataset method)

GrandPotentialModel (class in surface_pd.thermodynamics) GrandPotentialResult (class in surface_pd.thermodynamics)

H

has_inversion_symmetry() (surface_pd.core.EnumerationSlab method)

I

IncompatibleSymmError (class in surface_pd.error) IntercalationChemicalPotential (class in surface_pd.thermodynamics)

InvalidCompositionError (class in surface_pd.error) InvalidInputFormatError (class in surface_pd.error)

L

layer_tolerance_angstrom (surface_pd.core.EnumerationSlab property)

layers (surface_pd.core.SlabAnalysis attribute) load_datasets() (surface_pd.configuration.PhaseDiagramConfiguration method)

M

mesh_shape (surface_pd.thermodynamics.PhaseDiagramResult property)

model (surface_pd.configuration.PhaseDiagramConfiguration property)

N

NoInversionSymmetryError (class in surface_pd.error) NonCentralInversionSymmetryError (class in surface_pd.error) NonDefinedSelectiveDynamicsError (class in surface_pd.error)

NonIntegerError (class in surface_pd.error) NonSlabError (class in surface_pd.error) num_enumerated_layers (surface_pd.core.EnumerationSlab property)

P

Phase (class in surface_pd.thermodynamics) phase_values() (surface_pd.plot.CompositionColoring method) PhaseDataset (class in surface_pd.thermodynamics) PhaseDiagramConfiguration (class in surface_pd.configuration)

PhaseDiagramResult (class in surface_pd.thermodynamics) PhaseDiagramSpecification (class in surface_pd.thermodynamics) phases (surface_pd.thermodynamics.AlignedPhaseDataset property) plot_phase_diagram() (in module surface_pd.plot) PrimitiveStructureFinderError (class in surface_pd.error)

Q

qualified_phase_id() (surface_pd.thermodynamics.AlignedPhaseDataset method) (surface_pd.thermodynamics.PhaseDataset method)

qualified_phase_ids (surface_pd.thermodynamics.AlignedPhaseDataset property) (surface_pd.thermodynamics.PhaseDataset property)

R

read_json() (surface_pd.configuration.PhaseDiagramConfiguration class method) reference_anchor_id (surface_pd.thermodynamics.DatasetAlignment property) reference_dataset_id (surface_pd.thermodynamics.AlignedPhaseDataset property) ReferencePhase (class in surface_pd.thermodynamics) required_state_variables (surface_pd.thermodynamics.ChemicalPotentialModel property) (surface_pd.thermodynamics.ConstantChemicalPotential property) (surface_pd.thermodynamics.DirectChemicalPotential property) (surface_pd.thermodynamics.FixedPressureOxygenChemicalPotential property) (surface_pd.thermodynamics.GrandPotentialModel property) (surface_pd.thermodynamics.IntercalationChemicalPotential property)

S

schema_version (surface_pd.configuration.PhaseDiagramConfiguration property) shape (surface_pd.thermodynamics.ThermodynamicState property) site_indices (surface_pd.core.SlabLayer attribute) SlabAnalysis (class in surface_pd.core) SlabLayer (class in surface_pd.core) SlabOrientationError (class in surface_pd.error)

source_dataset (surface_pd.thermodynamics.AlignedPhaseDataset property) source_path (surface_pd.configuration.PhaseDiagramConfiguration property) species_counts (surface_pd.core.SlabLayer attribute) stable_phase_ids_at() (surface_pd.thermodynamics.PhaseDiagramResult method) SurfaceEnumerationMetadata (class in surface_pd.core) SurfaceEnumerator (class in surface_pd.core) symmetric (surface_pd.core.EnumerationSlab property)

T

target_anchor_id (surface_pd.thermodynamics.DatasetAlignment property) ThermodynamicState (class in surface_pd.thermodynamics)

to_dict() (surface_pd.configuration.PhaseDiagramConfiguration method) TooLargeSlabError (class in surface_pd.error)

W

write_json() (surface_pd.configuration.PhaseDiagramConfiguration method)