Computational Material Sample Ontology (CMSO)

Cross-reference for Computational Material Sample Ontology (CMSO) classes, object properties and data properties back to ToC

This section provides details for each class and property defined by Computational Material Sample Ontology (CMSO).

Classes

Amorphous Material
Angle
Atom
Atom Attribute
Atomic Force
Atomic Position
Atomic Scale Sample
Atomic Velocity
Basis
Chemical Composition
Chemical Element
Chemical Species
Computational Sample
Coordination Number
Crystal Defect
Crystal Structure
Crystalline Material
Crystallographic Defect
Lattice Angle
Lattice Parameter
Lattice Plane
Lattice Vector
Macroscale Sample
Material
Material
Mesoscale Sample
Microscale Sample
Microstructure
Molecule
Nanoscale Sample
Normal Vector
Occupancy
Plane
Simulation Cell
Simulation Cell Angle
Simulation Cell Length
Simulation Cell Vector
Simulation Cell Volume
Space Group
Structure
Unit
Unit Cell
Vector

Amorphous Material^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/AmorphousMaterial

An amorphous material or solid is a material which has no defined long-range order.

has super-classes: Material ^c

Angle^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/Angle

An angle is a measure of the the space (usually in degrees) between two intersecting lines at the point where they meet or vertex.

has sub-classes: Lattice Angle ^c, Simulation Cell Angle ^c
is in domain of: has angle alpha ^dp, has angle beta ^dp, has angle gamma ^dp
is in range of: has angle ^op

Atom^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/Atom

Smallest particle still characterizing a chemical element. It consists of a nucleus of a positive charge (Z is the proton number and e the elementary charge) carrying almost all its mass (more than 99.9%) and Z electrons determining its size.

Source: https://goldbook.iupac.org/terms/view/A00493

has super-classes: Chemical Species ^c

Atom Attribute^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/AtomAttribute

Atom attribute refers to the features or quantities per atom of an atomic scale sample.

has sub-classes: Atomic Force ^c, Atomic Position ^c, Atomic Velocity ^c, Coordination Number ^c, Occupancy ^c
is in domain of: has path ^dp
is in range of: has attribute ^op

Atomic Force^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/AtomicForce

Atomic force refers to the vector that represents the force of each atom.

has super-classes: Atom Attribute ^c

Atomic Position^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/AtomicPosition

Atomic position refers to the vector that represents the position of each atom.

Cartesian coordinates are preferred over direct (or fractional) coordinates.

has super-classes: Atom Attribute ^c

Atomic Scale Sample^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/AtomicScaleSample

Atomic scale sample is a computational sample in the atomic length scale.

has super-classes: Computational Sample ^c
is in domain of: has attribute ^op, has number of atoms ^dp, has simulation cell ^op

Atomic Velocity^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/AtomicVelocity

Atomic velocity refers to the vector that represents the velocity of each atom.

has super-classes: Atom Attribute ^c

Basis^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/Basis

The basis of a crystal indicates the arrangement or position of atoms in the crystal lattice.

is in range of: has basis ^op

Chemical Composition^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/ChemicalComposition

Chemical composition refers to the type, arrangement and ratio of the chemical elements of a compound (or material).

Chemical Element^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/ChemicalElement

A species of atoms; all atoms with the same number of protons in the atomic nucleus.

Source: https://goldbook.iupac.org/terms/view/C01022

is in domain of: has atomic percent ^dp, has chemical symbol ^dp, has element ratio ^dp, has weight percent ^dp
is in range of: has element ^op

Chemical Species^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/ChemicalSpecies

A chemical species is an ensemble of chemically identical atomic or molecular structural units in a solid array. Comment: In this context, it refers to either an atom, ion or molecule.

In this context, it refers to either an atom, ion or molecule.

Source: https://goldbook.iupac.org/terms/view/CT01038

has sub-classes: Atom ^c, Molecule ^c
is in domain of: has element ^op
is in range of: has species ^op

Computational Sample^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/ComputationalSample

A computational sample is a representative system of a material for analysis through computational methods in the context of materials science.

has sub-classes: Atomic Scale Sample ^c, Macroscale Sample ^c, Mesoscale Sample ^c, Microscale Sample ^c, Nanoscale Sample ^c
is in domain of: has material ^op, has species ^op

Coordination Number^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/CoordinationNumber

Coordination number refers to the number of neighbors of each atom.

In the case of molecules, it refers to the number of atoms, molecules or ions bonded to a central atom of the molecule. Also known as ligancy.

has super-classes: Atom Attribute ^c

Crystal Defect^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/CrystalDefect

A crystal defect is an imperfection or irregularity in the atomic arrangement of a crystalline solid.

Crystal Structure^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/CrystalStructure

Crystal structure is the arrangement of atoms or molecules in the solid state. Crystal structure also involves consideration of defects, or abnormalities, in the idealized atomic/molecular arrangements.

In this context, the crystal structure refers to the idealized state, while the defect information is represented elsewhere (see Crystal Defect).

has super-classes: Structure ^c
is in domain of: has space group ^op, has space group number ^dp, has space group symbol ^dp, has unit cell ^op

Crystalline Material^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cdos/cdco/CrystallineMaterial

Crystalline material is material characterized by a periodic arrangement of the constituent atoms. The arrangement could be described its crystal structure.

has super-classes: Material ^c
is in domain of: has crystallographic defect ^op

Crystallographic Defect^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cdos/cdco/CrystallographicDefect

Lattice irregularity having one or more of its dimensions on the order of an atomic diameter.

is in range of: has crystallographic defect ^op

Lattice Angle^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/LatticeAngle

The lattice angle refers to the angles between the crystallographic axes.

has super-classes: Angle ^c

Lattice Parameter^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/LatticeParameter

The lattice parameter is the measurement of length of the unit cell of the crystal lattice.

The lattice angles can also be considered lattice parameters (see Lattice Angle)

is in range of: has lattice parameter ^op

Lattice Plane^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/LatticePlane

In crystallography, lattice planes are sets of parallel mathematical planes, where each lattice point is on a lattice plane. The lattice plane of a crystal is represented by three integers —h,k,l— which are referred to as the Miller indices.

has super-classes: Plane ^c

Lattice Vector^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/LatticeVector

A lattice vector is a vector that defines the lattice of the crystal structure.

Note that it differs from the simulation cell vector.

has super-classes: Vector ^c

Macroscale Sample^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/MacroscaleSample

Macroscale sample is a computational sample in the macroscale.

has super-classes: Computational Sample ^c

Material^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cdos/cdco/Material

Materials are substances in the condensed states (liquid, solid, colloidal) designed or manipulated for technological ends.

Source: https://web.archive.org/web/20100801234616/http://www.nature.com/nmat/authors/index.html

is equivalent to: Material ^c
has sub-classes: Amorphous Material ^c, Crystalline Material ^c
is in domain of: has structure ^op
is in range of: has material ^op

Material^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/Material

Materials are substances in the condensed states (liquid, solid, colloidal) designed or manipulated for technological ends.

In the CMSO context, 'Material' refers to a theoretical entity and not necessarily a tangible object.

Mesoscale Sample^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/MesoscaleSample

Mesoscale sample is a computational sample in the mesoscale.

has super-classes: Computational Sample ^c

Microscale Sample^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/MicroscaleSample

Microscale sample is a computational sample in the microscale.

has super-classes: Computational Sample ^c

Microstructure^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/Microstructure

The microstructure is the structure or arrangement of all components (atomic arrangement, defects, phases, etc.) of the material at the microscale.

has super-classes: Structure ^c

Molecule^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/Molecule

An electrically neutral entity consisting of more than one atom (n>1). Rigorously, a molecule, in which n>1 must correspond to a depression on the potential energy surface that is deep enough to confine at least one vibrational state.

Source: https://goldbook.iupac.org/terms/view/M04002

has super-classes: Chemical Species ^c

Nanoscale Sample^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/NanoscaleSample

Nanoscale sample is a computational sample in the nanoscale.

has super-classes: Computational Sample ^c

Normal Vector^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/NormalVector

The normal vector is a vector perpendicular to a given object.

has super-classes: Vector ^c
is in range of: has normal vector ^op

Occupancy^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/Occupancy

Occupancy refers to the atom type at each lattice site.

Note the difference from a total ratio or percentage of the occupancy of a site in the crystal structure (as defined in CIF)

has super-classes: Atom Attribute ^c

Plane^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/Plane

In mathematics, a plane is a two-dimensional space or flat surface that extends indefinitely.

The equation of a plane is 𝑎 𝑥 + 𝑏 𝑦 + 𝑐 𝑧 + 𝑑 = 0 , where 𝑎 , 𝑏 , and 𝑐 are the components of the normal vector ⃑ 𝑛 = ( 𝑎 , 𝑏 , 𝑐 ) , which is perpendicular to the plane or any vector parallel to the plane.

has sub-classes: Lattice Plane ^c
is in domain of: has distance from origin ^dp, has normal vector ^op

Simulation Cell^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/SimulationCell

A simulation cell is a representation of the structure or system to be simulated. It is often a three-dimensional box (although not necessarily), where information about the crystal structure and material is contained.

is in domain of: has repetition x ^dp, has repetition y ^dp, has repetition z ^dp, has simulation cell length ^op, has simulation cell volume ^op, has vacuum direction ^dp, has vacuum length ^dp, has volume ^dp
is in range of: has simulation cell ^op

Simulation Cell Angle^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/SimulationCellAngle

The simulation cell angle refers to the angles of the simulation cell in each direction.

has super-classes: Angle ^c

Simulation Cell Length^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/SimulationCellLength

The simulation cell length refers to the length (dimension) of the simulation cell or box.

is in domain of: has length x ^dp, has length y ^dp, has length z ^dp
is in range of: has simulation cell length ^op

Simulation Cell Vector^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/SimulationCellVector

The simulation cell vector is a vector that defines the simulation cell or box.

Note that it differs from the lattice vector.

has super-classes: Vector ^c

Simulation Cell Volume^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/SimulationCellVolume

The simulation cell volume refers to the volume of the simulation cell or box.

is in range of: has simulation cell volume ^op

Space Group^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/SpaceGroup

The space group represents the symmetry properties of the crystal. In three-dimensions, space groups are classified in 230 distinct groups.

is in range of: has space group ^op

Structure^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/Structure

Structure is the the arrangement of particles or parts in a substance or body.

Source: https://www.merriam-webster.com/dictionary/structure

has sub-classes: Crystal Structure ^c, Microstructure ^c
is in range of: has structure ^op

Unit^c back to ToC or Class ToC

IRI: http://qudt.org/schema/qudt/Unit

Is defined by: http://qudt.org/2.1/schema/qudt

is in range of: has unit ^op

Unit Cell^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/UnitCell

The unit cell is the smallest repeating unit of the crystal structure which contains the overal symmetry of the crystal. The entire crystal lattice can be generated by repeating the unit cell in three dimensions.

is in domain of: has Bravais lattice ^dp, has basis ^op, has lattice parameter ^op, has length x ^dp, has length y ^dp, has length z ^dp
is in range of: has unit cell ^op

Vector^c back to ToC or Class ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/Vector

Vector is a quantity that has a magnitude and direction.

has sub-classes: Lattice Vector ^c, Normal Vector ^c, Simulation Cell Vector ^c
is in domain of: has component x ^dp, has component y ^dp, has component z ^dp
is in range of: has vector ^op

Object Properties

has angle^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasAngle

The relation between a simulation or unit cell and its angle.

has domain: Simulation Cell ^c or Unit Cell ^c
has range: Angle ^c

has attribute^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasAttribute

The relation between a sample and a type of atom attribute, which refers to a per atom quantity of the atomic scale sample.

has domain: Atomic Scale Sample ^c
has range: Atom Attribute ^c

has basis^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasBasis

The relation between a unit cell and the basis of the crystal structure.

has domain: Unit Cell ^c
has range: Basis ^c

has crystallographic defect^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cdos/cdco/hasCrystallographicDefect

A data property linking a crystalline material and a crystallographic defect, such as vacancies, interstitials, or dislocations.

has domain: Crystalline Material ^c
has range: Crystallographic Defect ^c

has element^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasElement

The relation between an atom and its chemical element.

has domain: Chemical Species ^c
has range: Chemical Element ^c

has lattice parameter^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasLatticeParameter

The relation between a unit cell and its lattice parameters.

has domain: Unit Cell ^c
has range: Lattice Parameter ^c

has material^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasMaterial

The relation between a computational sample and the material it represents.

has domain: Computational Sample ^c
has range: Material ^c
is inverse of: is material of ^op

has normal vector^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasNormalVector

The relation between a plane and a vector normal to it.

has super-properties: has vector ^op
has domain: Plane ^c
has range: Normal Vector ^c

has simulation cell^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasSimulationCell

The relation between an atomic scale sample and the simulation cell.

has domain: Atomic Scale Sample ^c
has range: Simulation Cell ^c

has simulation cell length^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasLength

The relation between a simulation cell and its length.

has domain: Simulation Cell ^c
has range: Simulation Cell Length ^c

has simulation cell volume^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasSimulationCellVolume

The relation between a simulation cell and its volume.

has domain: Simulation Cell ^c
has range: Simulation Cell Volume ^c

has space group^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasSpaceGroup

The relation between a crystal structure and the space group that describes the symmetry.

has domain: Crystal Structure ^c
has range: Space Group ^c

has species^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasSpecies

The relation between a computational sample and the species that constitutes it.

has domain: Computational Sample ^c
has range: Chemical Species ^c

has structure^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasStructure

The relation between a material and its structure.

has domain: Material ^c
has range: Structure ^c

has unit^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasUnit

A relation indicating the unit.

has domain: thing ^c
has range: Unit ^c

has unit cell^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasUnitCell

The relation between a crystal structure and its unit cell.

has domain: Crystal Structure ^c
has range: Unit Cell ^c

has vector^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasVector

The relation between an entity and its vectors.

has sub-properties: has normal vector ^op
has domain: Simulation Cell ^c or Unit Cell ^c
has range: Vector ^c

is calculated property of^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/isCalculatedPropertyOf

is defect of^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/isDefectOf

is material of^op back to ToC or Object Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/isMaterialOf

is inverse of: has material ^op

Data Properties

has alternative name
has angle alpha
has angle beta
has angle gamma
has atomic percent
has Bravais lattice
has chemical symbol
has component x
has component y
has component z
has distance from origin
has element ratio
has identifier
has length x
has length y
has length z
has name
has number of atoms
has path
has reference
has repetition x
has repetition y
has repetition z
has space group number
has space group symbol
has symbol
has vacuum direction
has vacuum length
has value
has volume
has weight percent

has alternative name^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasAltName

A data property linking an entity with alternative names.

has super-properties: has name ^dp
has domain: thing ^c
has range: string

has angle alpha^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasAngle_alpha

A data property linking the angle to the measurement in the x axis.

has domain: Angle ^c
has range: float

has angle beta^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasAngle_beta

A data property linking the angle to the measurement in the y axis.

has domain: Angle ^c
has range: float

has angle gamma^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasAngle_gamma

A data property linking the angle to the measurement in the z axis.

has domain: Angle ^c
has range: float

has atomic percent^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasAtomicPercent

A data property linking a chemical element with atomic percentage present in the material.

abbreviated at.%

has domain: Chemical Element ^c
has range: float

has Bravais lattice^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasBravaisLattice

A data property linking the crystal structure and the corresponding Bravais lattice.

has domain: Unit Cell ^c
has range: string

has chemical symbol^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasChemicalSymbol

A data property linking an element with its chemical symbol.

has super-properties: has symbol ^dp
has domain: Chemical Element ^c
has range: string

has component x^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasComponent_x

A data property linking a vector with its component on the x axis.

has domain: Vector ^c
has range: float

has component y^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasComponent_y

A data property linking a vector with its component on the y axis.

has domain: Vector ^c
has range: float

has component z^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasComponent_z

A data property linking a vector with its component on the z axis.

has domain: Vector ^c
has range: float

has distance from origin^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasDistanceFromOrigin

A data property linking an plane with the value of distance from its origin.

has domain: Plane ^c
has range: float

has element ratio^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasElementRatio

A data property linking a chemical element with the ratio or fraction of it in the material.

Indicated with a value from 0 to 1.

has domain: Chemical Element ^c
has range: float

has identifier^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasIdentifier

A data property linking an entity with an identifier (internal or external) that represents the entity.

has domain: thing ^c
has range: string

has length x^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasLength_x

A data property linking a length to the measurement in the x axis.

has domain: Simulation Cell Length ^c; Unit Cell ^c
has range: float

has length y^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasLength_y

A data property linking a length to the measurement in the y axis.

has domain: Simulation Cell Length ^c; Unit Cell ^c
has range: float

has length z^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasLength_z

A data property linking a length to the measurement in the z axis.

has domain: Simulation Cell Length ^c; Unit Cell ^c
has range: float

has name^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasName

A data property linking an entity with its name.

has sub-properties: has alternative name ^dp
has domain: thing ^c
has range: string

has number of atoms^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasNumberOfAtoms

A data property linking an atomic scale sample with the number of atoms it contains.

has domain: Atomic Scale Sample ^c
has range: integer

has path^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasPath

A data property linking an atom attribute (per atom quantity) with the path pointing to the file where the data is stored.

has domain: Atom Attribute ^c
has range: string

has reference^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasReference

A data property linking an entity with a reference (e.g. bibliographic) to another resource.

The expected usage is to provide a Uniform Resource Identifier Reference (URI), which should point the referenced resource (e.g. a DOI for a publication)

has domain: thing ^c
has range: anyURI

has repetition x^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasRepetition_x

A data property linking a simulation cell with its number of repetitions in the x direction.

has domain: Simulation Cell ^c
has range: integer

has repetition y^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasRepetition_y

A data property linking a simulation cell with its number of repetitions in the y direction.

has domain: Simulation Cell ^c
has range: integer

has repetition z^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasRepetition_z

A data property linking a simulation cell with its number of repetitions in the z direction.

has domain: Simulation Cell ^c
has range: integer

has space group number^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasSpaceGroupNumber

A data property linking a crystal structure with its space group number.

has domain: Crystal Structure ^c
has range: integer

has space group symbol^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasSpaceGroupSymbol

A data property linking a crystal structure with its space group symbol.

has super-properties: has symbol ^dp
has domain: Crystal Structure ^c
has range: string

has symbol^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasSymbol

A data property linking an entity with its symbol.

has sub-properties: has chemical symbol ^dp, has space group symbol ^dp
has domain: thing ^c
has range: string

has vacuum direction^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasVacuumDirection

A data property defining the parameter that indicates the specific direction(s) in which vacuum space is added in a simulation cell

has domain: Simulation Cell ^c
has range: string

has vacuum length^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasVacuumLength

A data property defining the distance or thickness of vacuum space included in a simulation cell, often used to separate periodic images of a system to prevent interactions between them, especially in slab or surface simulations.

has domain: Simulation Cell ^c
has range: float

has value^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasValue

A data property linking an entity to its value.

has domain: thing ^c
has range: float

has volume^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasVolume

A data property linking a simulation cell with its volume. Comment: the unit of the volume is indicated by the unit of the simulation cell length.

has domain: Simulation Cell ^c
has range: float

has weight percent^dp back to ToC or Data Property ToC

IRI: http://purls.helmholtz-metadaten.de/cmso/hasWeightPercent

A data property linking a chemical element with percentage by mass present in the material.

abbreviated wt.%

has domain: Chemical Element ^c
has range: float

Legend back to ToC

^c: Classes
^op: Object Properties
^dp: Data Properties

Computational Material Sample Ontology (CMSO)