Class: EquationsOfState

Equations of state property

classDiagram class EquationsOfState click EquationsOfState href "../EquationsOfState/" CalculatedProperty <|-- EquationsOfState click CalculatedProperty href "../CalculatedProperty/" EquationsOfState : bulk_modulus EquationsOfState : crystal_structure EquationsOfState : energy_cutoff EquationsOfState : fit_method EquationsOfState : fit_residuals EquationsOfState : identifier EquationsOfState : k_point_mesh EquationsOfState : material_composition EquationsOfState : pressure_derivative

Inheritance

CatCoreEntity
- CalculatedProperty
  - EquationsOfState

Slots

Name	Cardinality and Range	Description	Inheritance
material_composition	* String	Material composition	direct
crystal_structure	* String	Crystal structure (space group, lattice parameters)	direct
fit_method	* String	Fit method (e	direct
energy_cutoff	* Float	Energy cutoff for plane wave basis	direct
k_point_mesh	* String	k-point mesh for sampling	direct
bulk_modulus	* Float	Bulk modulus	direct
pressure_derivative	* Float	Pressure derivative of bulk modulus	direct
fit_residuals	* Float	Residuals of fit	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:EquationsOfState
native	catcore:EquationsOfState

LinkML Source

Direct

name: EquationsOfState
description: Equations of state property
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: CalculatedProperty
slots:
- material_composition
- crystal_structure
- fit_method
- energy_cutoff
- k_point_mesh
- bulk_modulus
- pressure_derivative
- fit_residuals
class_uri: catcore:EquationsOfState

Induced

name: EquationsOfState
description: Equations of state 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: EquationsOfState
    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: EquationsOfState
    domain_of:
    - DielectricTensors
    - PhononDispersion
    - EquationsOfState
    - AqueousStability
    - ElectronicStructure
    - Ferroelectrics
    range: string
    multivalued: true
  fit_method:
    name: fit_method
    description: Fit method (e.g., Birch-Murnaghan, Vinet)
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:fit_method
    alias: fit_method
    owner: EquationsOfState
    domain_of:
    - EquationsOfState
    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: EquationsOfState
    domain_of:
    - DFT
    - DielectricTensors
    - EquationsOfState
    - ElectronicStructure
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  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: EquationsOfState
    domain_of:
    - DielectricTensors
    - EquationsOfState
    - ElectronicStructure
    - BandGap
    range: string
    multivalued: true
  bulk_modulus:
    name: bulk_modulus
    description: Bulk modulus
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:bulk_modulus
    alias: bulk_modulus
    owner: EquationsOfState
    domain_of:
    - ElasticConstants
    - EquationsOfState
    range: float
    multivalued: true
    unit:
      ucum_code: GPa
  pressure_derivative:
    name: pressure_derivative
    description: Pressure derivative of bulk modulus
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:pressure_derivative
    alias: pressure_derivative
    owner: EquationsOfState
    domain_of:
    - EquationsOfState
    range: float
    multivalued: true
  fit_residuals:
    name: fit_residuals
    description: Residuals of fit
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:fit_residuals
    alias: fit_residuals
    owner: EquationsOfState
    domain_of:
    - EquationsOfState
    range: float
    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: EquationsOfState
    domain_of:
    - CatCoreEntity
    range: string
class_uri: catcore:EquationsOfState