Simulation

test description

Legend

• Description:A short description for Comprehension purposes

• Data Type: This specifies exactly what kind of information belongs in this field. Most simply, it could be a direct value, such as a number (float) or a piece of text (string). However, the Data Type can also point to another Class in the schema. When this happens, the field is not just a single value; it becomes a structured container. Designating a Class as the Data Type causes the field to contain a complete structured record, defined entirely by its own comprehensive collection of specific fields. Consequently, this allows for the systematic construction of complex data structures via organized, nested information layers within the broader schema architecture.

• Cardinality: This controls how many entries a specific data field must have. It defines if a field is required or optional, and whether it can accept a single value versus a list of multiple values.

• CURIE: A CURIE (Compact URI) is a short, easy-to-read reference that acts as a useful shortcut for a long, complex web address. Instead of seeing a full URL, you will see a two-part reference like gene:symbol, where the parts are separated by a colon. The first part is the prefix (a short code for the source website), and the second is the local identifier for the specific item. This structure is much easier to read and type, making the schema less cluttered and reducing errors. The full web link (URI) for the CURIE is always available if you click the provided link.

• Schema Reference: This link directs you to the complete, technical documentation for this part of the schema. This detailed view is generated automatically by LinkML’s documentation tool and provides all underlying rules, data types, and complex relationships for expert users and developers.

• Slots: A Slot represents an individual data field or attribute that belongs to a specific Class (entity type) within the schema. If a Class defines an entity like 'Book', the Slots define the individual pieces of information about that book, such as the 'title', 'author', and 'ISBN'. Essentially, Slots are the essential building blocks that define the characteristics and permissible data for every record in the schema.

• Enumerations: Often called an Enum, Enumerations are a predefined, fixed list of permissible values that a Slot can accept. It is used to strictly limit the available choices for a data field to ensure consistency and prevent errors. For example, a 'Status' field might be restricted to the Enumeration list of only 'Active', 'Inactive', or 'Pending'. Any data entered that is not on this fixed list is considered invalid by the schema.

Slots

software package (Required, Multivalued)

Description: Software or package used for simulation

Data Type: string

Cardinality: Required, Multivalued

CURIE: catcore:software_package

Schema Reference: software_package

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simulation method (Required, Multivalued)

Description: Simulation method used

Data Type: SimulationMethod

Cardinality: Required, Multivalued

CURIE: catcore:simulation_method

Schema Reference: simulation_method

Data Type Class Details:

SimulationMethod

Abstract Class

Description: Simulation method used

Schema Reference: SimulationMethod

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Possible Subclasses / Enumerations of SimulationMethod:

DFT

Description: Density functional theory

CURIE: catcore:DFT

Schema Reference: DFT

Slots

exchange correlation functional (Optional, Multivalued)

Description: Exchange-correlation functional used (e.g., PBE, B3LYP)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:exchange_correlation_functional

Schema Reference: exchange_correlation_functional

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energy cutoff (Optional, Multivalued)

Description: Energy cutoff for plane wave basis

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:energy_cutoff

Schema Reference: energy_cutoff

Unit: eV

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convergence criteria (Optional, Multivalued)

Description: Convergence criteria (e.g., energy, force)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:convergence_criteria

Schema Reference: convergence_criteria

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dft u parameters (Optional, Multivalued)

Description: DFT+U parameters used

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:dft_u_parameters

Schema Reference: dft_u_parameters

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spin polarization (Optional, Multivalued)

Description: Spin polarization setting

Data Type: boolean

Cardinality: Optional, Multivalued

CURIE: catcore:spin_polarization

Schema Reference: spin_polarization

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total energy per atom (Optional, Multivalued)

Description: Total energy per atom

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:total_energy_per_atom

Schema Reference: total_energy_per_atom

Unit: eV

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MolecularDynamics

Description: Molecular dynamics

CURIE: NCIT:C18097

Schema Reference: MolecularDynamics

Slots

force field (Optional, Multivalued)

Description: Force field used

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:force_field

Schema Reference: force_field

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simulation timestep (Optional, Multivalued)

Description: Time step for simulation

Data Type: float

Cardinality: Optional, Multivalued

CURIE: APOLLO_SV:00000012

Schema Reference: simulation_timestep

Unit: fs

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simulation time (Optional, Multivalued)

Description: Total simulation time

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:simulation_time

Schema Reference: simulation_time

Unit: ps

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ensemble type (Optional, Multivalued)

Description: Ensemble type (e.g., NVT, NPT)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:ensemble_type

Schema Reference: ensemble_type

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number of atoms (Optional, Multivalued)

Description: Number of atoms in simulation

Data Type: integer

Cardinality: Optional, Multivalued

CURIE: catcore:number_of_atoms

Schema Reference: number_of_atoms

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Microkinetics

Description: Microkinetics simulation

CURIE: catcore:Microkinetics

Schema Reference: Microkinetics

Slots

rate constants (Optional, Multivalued)

Description: Rate constants or Arrhenius parameters

Data Type: string

Cardinality: Optional, Multivalued

CURIE: NCIT:C94967

Schema Reference: rate_constants

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solver type (Optional, Multivalued)

Description: Type of solver used

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:solver_type

Schema Reference: solver_type

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temperature (Optional, Multivalued)

Description: Temperature

Data Type: float

Cardinality: Optional, Multivalued

CURIE: AFR:0001584

Schema Reference: temperature

Unit: Cel

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pressure (Optional, Multivalued)

Description: Pressure in simulation

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:pressure

Schema Reference: pressure

Unit: bar

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surface coverage (Optional, Multivalued)

Description: Surface coverage of species

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:surface_coverage

Schema Reference: surface_coverage

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activation energy (Optional, Multivalued)

Description: Activation energy for each step

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:activation_energy

Schema Reference: activation_energy

Unit: eV

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MonteCarlo

Description: Monte Carlo simulation

CURIE: catcore:MonteCarlo

Schema Reference: MonteCarlo

Slots

interaction potential (Optional, Multivalued)

Description: Interaction potential used

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:interaction_potential

Schema Reference: interaction_potential

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number of steps (Optional, Multivalued)

Description: Number of Monte Carlo steps

Data Type: integer

Cardinality: Optional, Multivalued

CURIE: catcore:number_of_steps

Schema Reference: number_of_steps

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temperature (Optional, Multivalued)

Description: Temperature

Data Type: float

Cardinality: Optional, Multivalued

CURIE: AFR:0001584

Schema Reference: temperature

Unit: Cel

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lattice size type (Optional, Multivalued)

Description: Lattice size and type

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:lattice_size_type

Schema Reference: lattice_size_type

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acceptance criteria (Optional, Multivalued)

Description: Acceptance criteria for Monte Carlo moves

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:acceptance_criteria

Schema Reference: acceptance_criteria

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equilibration steps (Optional, Multivalued)

Description: Number of equilibration steps

Data Type: integer

Cardinality: Optional, Multivalued

CURIE: catcore:equilibration_steps

Schema Reference: equilibration_steps

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sampling interval (Optional, Multivalued)

Description: Sampling interval for data collection

Data Type: integer

Cardinality: Optional, Multivalued

CURIE: catcore:sampling_interval

Schema Reference: sampling_interval

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calculated property (Required, Multivalued)

Description: Property calculated from simulation

Data Type: CalculatedProperty

Cardinality: Required, Multivalued

CURIE: catcore:calculated_property

Schema Reference: calculated_property

Data Type Class Details:

CalculatedProperty

Abstract Class

Description: Property calculated from simulation

Schema Reference: CalculatedProperty

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Possible Subclasses / Enumerations of CalculatedProperty:

ThermodynamicStability

Description: Thermodynamic stability property

CURIE: catcore:ThermodynamicStability

Schema Reference: ThermodynamicStability

Slots

formation energy (Optional, Multivalued)

Description: Formation energy per atom

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:formation_energy

Schema Reference: formation_energy

Unit: eV

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reference energies (Optional, Multivalued)

Description: Reference elemental energies

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:reference_energies

Schema Reference: reference_energies

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energy above hull (Optional, Multivalued)

Description: Energy above convex hull

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:energy_above_hull

Schema Reference: energy_above_hull

Unit: eV

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phase diagram type (Optional, Multivalued)

Description: Phase diagram type (e.g., binary, ternary)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:phase_diagram_type

Schema Reference: phase_diagram_type

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competing phases (Optional, Multivalued)

Description: Competing phase list

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:competing_phases

Schema Reference: competing_phases

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Piezoelectricity

Description: Piezoelectricity property

CURIE: catcore:Piezoelectricity

Schema Reference: Piezoelectricity

Slots

piezoelectric tensor (Optional, Multivalued)

Description: Piezoelectric tensor components

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:piezoelectric_tensor

Schema Reference: piezoelectric_tensor

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crystal symmetry (Optional, Multivalued)

Description: Crystal symmetry

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:crystal_symmetry

Schema Reference: crystal_symmetry

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strain applied (Optional, Multivalued)

Description: Strain applied

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:strain_applied

Schema Reference: strain_applied

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ionic electronic contributions (Optional, Multivalued)

Description: Ionic and electronic contributions

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:ionic_electronic_contributions

Schema Reference: ionic_electronic_contributions

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ElasticConstants

Description: Elastic constants property

CURIE: catcore:ElasticConstants

Schema Reference: ElasticConstants

Slots

elastic tensor (Optional, Multivalued)

Description: Elastic tensor components

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:elastic_tensor

Schema Reference: elastic_tensor

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bulk modulus (Optional, Multivalued)

Description: Bulk modulus

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:bulk_modulus

Schema Reference: bulk_modulus

Unit: GPa

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shear modulus (Optional, Multivalued)

Description: Shear modulus

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:shear_modulus

Schema Reference: shear_modulus

Unit: GPa

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poisson ratio (Optional, Multivalued)

Description: Poisson's ratio

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:poisson_ratio

Schema Reference: poisson_ratio

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young modulus (Optional, Multivalued)

Description: Young's modulus

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:young_modulus

Schema Reference: young_modulus

Unit: GPa

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Surfaces

Description: Surface property

CURIE: catcore:Surfaces

Schema Reference: Surfaces

Slots

surface energy (Optional, Multivalued)

Description: Surface energy

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:surface_energy

Schema Reference: surface_energy

Unit: J/m2

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miller indices (Optional, Multivalued)

Description: Miller indices of surface

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:miller_indices

Schema Reference: miller_indices

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slab thickness (Optional, Multivalued)

Description: Slab thickness

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:slab_thickness

Schema Reference: slab_thickness

Unit: angstrom

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vacuum spacing (Optional, Multivalued)

Description: Vacuum spacing

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:vacuum_spacing

Schema Reference: vacuum_spacing

Unit: angstrom

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surface termination method (Optional, Multivalued)

Description: Surface termination method

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:surface_termination_method

Schema Reference: surface_termination_method

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DielectricTensors

Description: Dielectric tensors property

CURIE: catcore:DielectricTensors

Schema Reference: DielectricTensors

Slots

material composition (Optional, Multivalued)

Description: Material composition

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:material_composition

Schema Reference: material_composition

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crystal structure (Optional, Multivalued)

Description: Crystal structure (space group, lattice parameters)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: SIO:001100

Schema Reference: crystal_structure

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energy cutoff (Optional, Multivalued)

Description: Energy cutoff for plane wave basis

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:energy_cutoff

Schema Reference: energy_cutoff

Unit: eV

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convergence criteria (Optional, Multivalued)

Description: Convergence criteria (e.g., energy, force)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:convergence_criteria

Schema Reference: convergence_criteria

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k point mesh (Optional, Multivalued)

Description: k-point mesh for sampling

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:k_point_mesh

Schema Reference: k_point_mesh

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PhononDispersion

Description: Phonon dispersion property

CURIE: catcore:PhononDispersion

Schema Reference: PhononDispersion

Slots

material composition (Optional, Multivalued)

Description: Material composition

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:material_composition

Schema Reference: material_composition

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crystal structure (Optional, Multivalued)

Description: Crystal structure (space group, lattice parameters)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: SIO:001100

Schema Reference: crystal_structure

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force constant method (Optional, Multivalued)

Description: Force constant calculation method

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:force_constant_method

Schema Reference: force_constant_method

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kq point mesh (Optional, Multivalued)

Description: k/q-point mesh for phonons

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:kq_point_mesh

Schema Reference: kq_point_mesh

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smearing parameter (Optional, Multivalued)

Description: Smearing/broadening parameter

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:smearing_parameter

Schema Reference: smearing_parameter

Unit: eV

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imaginary modes (Optional, Multivalued)

Description: Imaginary modes present

Data Type: boolean

Cardinality: Optional, Multivalued

CURIE: catcore:imaginary_modes

Schema Reference: imaginary_modes

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EquationsOfState

Description: Equations of state property

CURIE: catcore:EquationsOfState

Schema Reference: EquationsOfState

Slots

material composition (Optional, Multivalued)

Description: Material composition

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:material_composition

Schema Reference: material_composition

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crystal structure (Optional, Multivalued)

Description: Crystal structure (space group, lattice parameters)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: SIO:001100

Schema Reference: crystal_structure

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fit method (Optional, Multivalued)

Description: Fit method (e.g., Birch-Murnaghan, Vinet)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:fit_method

Schema Reference: fit_method

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energy cutoff (Optional, Multivalued)

Description: Energy cutoff for plane wave basis

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:energy_cutoff

Schema Reference: energy_cutoff

Unit: eV

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k point mesh (Optional, Multivalued)

Description: k-point mesh for sampling

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:k_point_mesh

Schema Reference: k_point_mesh

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bulk modulus (Optional, Multivalued)

Description: Bulk modulus

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:bulk_modulus

Schema Reference: bulk_modulus

Unit: GPa

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pressure derivative (Optional, Multivalued)

Description: Pressure derivative of bulk modulus

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:pressure_derivative

Schema Reference: pressure_derivative

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fit residuals (Optional, Multivalued)

Description: Residuals of fit

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:fit_residuals

Schema Reference: fit_residuals

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AqueousStability

Description: Aqueous stability property

CURIE: catcore:AqueousStability

Schema Reference: AqueousStability

Slots

material composition (Optional, Multivalued)

Description: Material composition

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:material_composition

Schema Reference: material_composition

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crystal structure (Optional, Multivalued)

Description: Crystal structure (space group, lattice parameters)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: SIO:001100

Schema Reference: crystal_structure

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ph range (Optional, Multivalued)

Description: pH range considered

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:ph_range

Schema Reference: ph_range

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potential range (Optional, Multivalued)

Description: Potential range considered

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:potential_range

Schema Reference: potential_range

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solvation model (Optional, Multivalued)

Description: Solvation model used

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:solvation_model

Schema Reference: solvation_model

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ionic strength (Optional, Multivalued)

Description: Ionic strength of solution

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:ionic_strength

Schema Reference: ionic_strength

Unit: mol/L

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temperature (Optional, Multivalued)

Description: Temperature

Data Type: float

Cardinality: Optional, Multivalued

CURIE: AFR:0001584

Schema Reference: temperature

Unit: Cel

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GrainBoundaries

Description: Grain boundaries property

CURIE: catcore:GrainBoundaries

Schema Reference: GrainBoundaries

Slots

material composition (Optional, Multivalued)

Description: Material composition

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:material_composition

Schema Reference: material_composition

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grain boundary plane (Optional, Multivalued)

Description: Grain boundary plane

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:grain_boundary_plane

Schema Reference: grain_boundary_plane

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misorientation angle (Optional, Multivalued)

Description: Misorientation angle

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:misorientation_angle

Schema Reference: misorientation_angle

Unit: deg

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grain boundary energy (Optional, Multivalued)

Description: Grain boundary energy

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:grain_boundary_energy

Schema Reference: grain_boundary_energy

Unit: J/m2

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simulation cell size (Optional, Multivalued)

Description: Simulation cell size

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:simulation_cell_size

Schema Reference: simulation_cell_size

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gb excess volume (Optional, Multivalued)

Description: GB excess volume

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:gb_excess_volume

Schema Reference: gb_excess_volume

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gb structural units (Optional, Multivalued)

Description: GB structural units description

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:gb_structural_units

Schema Reference: gb_structural_units

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charge defect segregation (Optional, Multivalued)

Description: Charge or defect segregation data

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:charge_defect_segregation

Schema Reference: charge_defect_segregation

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ElectronicStructure

Description: Electronic structure property

CURIE: catcore:ElectronicStructure

Schema Reference: ElectronicStructure

Slots

material composition (Optional, Multivalued)

Description: Material composition

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:material_composition

Schema Reference: material_composition

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crystal structure (Optional, Multivalued)

Description: Crystal structure (space group, lattice parameters)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: SIO:001100

Schema Reference: crystal_structure

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k point mesh (Optional, Multivalued)

Description: k-point mesh for sampling

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:k_point_mesh

Schema Reference: k_point_mesh

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energy cutoff (Optional, Multivalued)

Description: Energy cutoff for plane wave basis

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:energy_cutoff

Schema Reference: energy_cutoff

Unit: eV

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smearing method (Optional, Multivalued)

Description: Smearing method and width

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:smearing_method

Schema Reference: smearing_method

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spin polarized (Optional, Multivalued)

Description: Spin-polarized calculation

Data Type: boolean

Cardinality: Optional, Multivalued

CURIE: catcore:spin_polarized

Schema Reference: spin_polarized

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band path (Optional, Multivalued)

Description: Band path used

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:band_path

Schema Reference: band_path

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fermi energy (Optional, Multivalued)

Description: Fermi energy

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:fermi_energy

Schema Reference: fermi_energy

Unit: eV

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Ferroelectrics

Description: Ferroelectric property

CURIE: catcore:Ferroelectrics

Schema Reference: Ferroelectrics

Slots

material composition (Optional, Multivalued)

Description: Material composition

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:material_composition

Schema Reference: material_composition

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crystal structure (Optional, Multivalued)

Description: Crystal structure (space group, lattice parameters)

Data Type: string

Cardinality: Optional, Multivalued

CURIE: SIO:001100

Schema Reference: crystal_structure

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polarization direction (Optional, Multivalued)

Description: Polarization direction

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:polarization_direction

Schema Reference: polarization_direction

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spontaneous polarization (Optional, Multivalued)

Description: Spontaneous polarization magnitude

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:spontaneous_polarization

Schema Reference: spontaneous_polarization

Unit: uC/cm2

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reference structure (Optional, Multivalued)

Description: Reference paraelectric structure

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:reference_structure

Schema Reference: reference_structure

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switching barrier (Optional, Multivalued)

Description: Switching barrier

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:switching_barrier

Schema Reference: switching_barrier

Unit: eV

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coercive field (Optional, Multivalued)

Description: Coercive field

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:coercive_field

Schema Reference: coercive_field

Unit: kV/cm

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temperature dependence (Optional, Multivalued)

Description: Temperature dependence

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:temperature_dependence

Schema Reference: temperature_dependence

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BandGap

Description: Band gap property

CURIE: catcore:BandGap

Schema Reference: BandGap

Slots

material sample (Optional, Multivalued)

Description: Material sample

Data Type: string

Cardinality: Optional, Multivalued

CURIE: voc4cat:0005056

Schema Reference: material_sample

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structure model (Optional, Multivalued)

Description: Structure or model used

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:structure_model

Schema Reference: structure_model

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k point mesh (Optional, Multivalued)

Description: k-point mesh for sampling

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:k_point_mesh

Schema Reference: k_point_mesh

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smearing broadening (Optional, Multivalued)

Description: Smearing or broadening parameter

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:smearing_broadening

Schema Reference: smearing_broadening

Unit: eV

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direct indirect (Optional, Multivalued)

Description: Direct or indirect band gap

Data Type: string

Cardinality: Optional, Multivalued

CURIE: catcore:direct_indirect

Schema Reference: direct_indirect

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experimental reference (Optional, Multivalued)

Description: Experimental reference value

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:experimental_reference

Schema Reference: experimental_reference

Unit: eV

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gw hybrid correction (Optional, Multivalued)

Description: GW or hybrid correction used

Data Type: boolean

Cardinality: Optional, Multivalued

CURIE: catcore:gw_hybrid_correction

Schema Reference: gw_hybrid_correction

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excitonic correction (Optional, Multivalued)

Description: Excitonic correction applied

Data Type: float

Cardinality: Optional, Multivalued

CURIE: catcore:excitonic_correction

Schema Reference: excitonic_correction

Unit: eV

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