Class: DielectricTensors

Dielectric tensors property

classDiagram class DielectricTensors click DielectricTensors href "../DielectricTensors/" CalculatedProperty <|-- DielectricTensors click CalculatedProperty href "../CalculatedProperty/" DielectricTensors : convergence_criteria DielectricTensors : crystal_structure DielectricTensors : energy_cutoff DielectricTensors : identifier DielectricTensors : k_point_mesh DielectricTensors : material_composition

Inheritance

CatCoreEntity
- CalculatedProperty
  - DielectricTensors

Slots

Name	Cardinality and Range	Description	Inheritance
material_composition	* String	Material composition	direct
crystal_structure	* String	Crystal structure (space group, lattice parameters)	direct
energy_cutoff	* Float	Energy cutoff for plane wave basis	direct
convergence_criteria	* String	Convergence criteria (e	direct
k_point_mesh	* String	k-point mesh for sampling	direct
identifier	0..1 String	Unique identifier for the entity	CatCoreEntity

Identifier and Mapping Information

Schema Source

from schema: https://w3id.org/nfdi4cat/catcore

Mappings

Mapping Type	Mapped Value
self	catcore:DielectricTensors
native	catcore:DielectricTensors

LinkML Source

Direct

name: DielectricTensors
description: Dielectric tensors property
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: CalculatedProperty
slots:
- material_composition
- crystal_structure
- energy_cutoff
- convergence_criteria
- k_point_mesh
class_uri: catcore:DielectricTensors

Induced

name: DielectricTensors
description: Dielectric tensors property
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: CalculatedProperty
attributes:
  material_composition:
    name: material_composition
    description: Material composition
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:material_composition
    alias: material_composition
    owner: DielectricTensors
    domain_of:
    - DielectricTensors
    - PhononDispersion
    - EquationsOfState
    - AqueousStability
    - GrainBoundaries
    - ElectronicStructure
    - Ferroelectrics
    range: string
    multivalued: true
  crystal_structure:
    name: crystal_structure
    description: Crystal structure (space group, lattice parameters)
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: SIO:001100
    alias: crystal_structure
    owner: DielectricTensors
    domain_of:
    - DielectricTensors
    - PhononDispersion
    - EquationsOfState
    - AqueousStability
    - ElectronicStructure
    - Ferroelectrics
    range: string
    multivalued: true
  energy_cutoff:
    name: energy_cutoff
    description: Energy cutoff for plane wave basis
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:energy_cutoff
    alias: energy_cutoff
    owner: DielectricTensors
    domain_of:
    - DFT
    - DielectricTensors
    - EquationsOfState
    - ElectronicStructure
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  convergence_criteria:
    name: convergence_criteria
    description: Convergence criteria (e.g., energy, force)
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:convergence_criteria
    alias: convergence_criteria
    owner: DielectricTensors
    domain_of:
    - DFT
    - DielectricTensors
    range: string
    multivalued: true
  k_point_mesh:
    name: k_point_mesh
    description: k-point mesh for sampling
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:k_point_mesh
    alias: k_point_mesh
    owner: DielectricTensors
    domain_of:
    - DielectricTensors
    - EquationsOfState
    - ElectronicStructure
    - BandGap
    range: string
    multivalued: true
  identifier:
    name: identifier
    description: Unique identifier for the entity
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:identifier
    alias: identifier
    owner: DielectricTensors
    domain_of:
    - CatCoreEntity
    range: string
class_uri: catcore:DielectricTensors