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Materials Design Ontology - Structure Module

Metadata

IRI
https://w3id.org/mdo/structure/
Creator(s)
Huanyu Li
Contributors(s)
Patrick Lambrix
Rickard Armiento
Created
2019-11-07
Version Information
1.0
Version IRI
https://w3id.org/mdo/structure/1.0/
Imports
https://w3id.org/mdo/core/1.0/
License
https://github.com/LiUSemWeb/Materials-Design-Ontology/blob/master/LICENSE
Ontology RDF
RDF (xml)

Description

This is the structure module in Materials Design Ontology.

Table of Contents

  1. Classes
  2. Object Properties
  3. Datatype Properties
  4. Annotation Properties
  5. Namespaces
  6. Legend

Overview

Figure 1: Ontology overview

Classes

EMMO_4207e895_8b83_4318_996a_72cfb32acd94c

IRI http://emmo.info/domains/emmo-material.owl#EMMO_4207e895_8b83_4318_996a_72cfb32acd94

Atomc

IRI http://purl.obolibrary.org/obo/CHEBI_33250
Restrictions http://purl.obolibrary.org/obo/chebi/formuladp exactly 1
In range of hasElementop

Structurec

IRI https://w3id.org/mdo/core/Structure
Super-classes (N82159f8694d241fd83236a22d7b3771ac and Nc894c58349a3425fafcb91c85f2e05b0c and N71306034c3e34630895a962fc2334668c and N2f120dc5a9244b4aa92a7fc12dad6514c and N33ebab98fbe949a5bd8c43dff50078d8c and N52d7cf4cd7bc4f21a95c09f5f762e3f5c and N0973407bbff940098fc3ef7531083a2cc and Ne96b9a7ef43b4b90aaa241eeb2f27da8c and N5a7ed389848347aeb483200e34c6f970c)
(N82159f8694d241fd83236a22d7b3771ac and Nc894c58349a3425fafcb91c85f2e05b0c and N71306034c3e34630895a962fc2334668c and N2f120dc5a9244b4aa92a7fc12dad6514c and N33ebab98fbe949a5bd8c43dff50078d8c and N52d7cf4cd7bc4f21a95c09f5f762e3f5c and N0973407bbff940098fc3ef7531083a2cc and Ne96b9a7ef43b4b90aaa241eeb2f27da8c and N5a7ed389848347aeb483200e34c6f970c)
(N82159f8694d241fd83236a22d7b3771ac and Nc894c58349a3425fafcb91c85f2e05b0c and N71306034c3e34630895a962fc2334668c and N2f120dc5a9244b4aa92a7fc12dad6514c and N33ebab98fbe949a5bd8c43dff50078d8c and N52d7cf4cd7bc4f21a95c09f5f762e3f5c and N0973407bbff940098fc3ef7531083a2cc and Ne96b9a7ef43b4b90aaa241eeb2f27da8c and N5a7ed389848347aeb483200e34c6f970c)
(N82159f8694d241fd83236a22d7b3771ac and Nc894c58349a3425fafcb91c85f2e05b0c and N71306034c3e34630895a962fc2334668c and N2f120dc5a9244b4aa92a7fc12dad6514c and N33ebab98fbe949a5bd8c43dff50078d8c and N52d7cf4cd7bc4f21a95c09f5f762e3f5c and N0973407bbff940098fc3ef7531083a2cc and Ne96b9a7ef43b4b90aaa241eeb2f27da8c and N5a7ed389848347aeb483200e34c6f970c)
In domain of hasOccupancyop
hasLatticeop
hasCompositionop
hasSpaceGroupop
hasBasisop

Angle Triplec

IRI https://w3id.org/mdo/structure/AngleTriple
Description

A angle triple is a vector of three angles which represent the angles among three bases in a cell.

Restrictions Angle_alphadp exactly 1
Angle_betadp exactly 1
Angle_gammadp exactly 1
In domain of Angle_gammadp
Angle_alphadp
Angle_betadp
In range of hasAngleVectorop

Axis Vectorsc

IRI https://w3id.org/mdo/structure/AxisVectors
Description

An axis-vectors is the three vectors which represent the bases of cell.

Super-classes (Nb5cc15ae61b24a749754a105c5c10368c and Ne2a9328155e04002beb9aad2a1215366c and N9e949946f1214ce3881461b66c68b562c)
In domain of has_a_axisVectorop
has_c_axisVectorop
has_b_axisVectorop
In range of hasAxisVectorsop

Basisc

IRI https://w3id.org/mdo/structure/Basis
Description

A basis defines a spatial unit used to express fractional coordinates.

Super-classes (N4b38ca34272049a3be67f9d6852804cfc or Ne8d3c24b2d4d4366a99a76838145c5e9c)
In range of hasBasisop

Compositionc

IRI https://w3id.org/mdo/structure/Composition
Description

A composition is used to represent what chemical elements composing a structure and the ratio of the chemical elements.

In domain of AnonymousFormuladp
HillFormuladp
DescriptiveFormuladp
ReducedFormuladp
In range of hasCompositionop

Coordinate Vectorc

IRI https://w3id.org/mdo/structure/CoordinateVector
Description

A coordinate vector is the coordinates of a point in space.

Restrictions Y_axisCoordinatedp exactly 1
Z_axisCoordinatedp exactly 1
X_axisCoordinatedp exactly 1
In domain of X_axisCoordinatedp
Y_axisCoordinatedp
Z_axisCoordinatedp
In range of has_c_axisVectorop
has_a_axisVectorop
has_b_axisVectorop
hasCartesianCoordinatesop
hasFractionalCoordinatesop

Latticec

IRI https://w3id.org/mdo/structure/Lattice
Description

A lattice defines a peroidic arrangement of one or more atoms.

Super-classes (N61ef2b61f3df4f9386dab08115e8ef8ac or Nc2020e163a6542028093a8c546de61f8c)
In domain of LatticeTypedp
LatticeVolumedp
In range of hasLatticeop

Length Triplec

IRI https://w3id.org/mdo/structure/LengthTriple
Description

A length triple defines the three parameters (a, b, c) that represent the lengths in three axes respectively.

Restrictions Length_cdp exactly 1
Length_bdp exactly 1
Length_adp exactly 1
In domain of Length_adp
Length_bdp
Length_cdp
In range of hasLengthVectorop

Occupancyc

IRI https://w3id.org/mdo/structure/Occupancy
Description

An occupancy ties a specific species to a site.

Super-classes (N659391ac237140bbadd7d03ca2af6d12c and N2d51f464328a46b98610207505b59705c and Ne3235c146c3244b0aab5453e21bfde2cc and N2e37e65ac430443c9f1a43060f0dfd2fc)
(N659391ac237140bbadd7d03ca2af6d12c and N2d51f464328a46b98610207505b59705c and Ne3235c146c3244b0aab5453e21bfde2cc and N2e37e65ac430443c9f1a43060f0dfd2fc)
In domain of hasSpeciesop
hasSiteop
In range of hasOccupancyop

Point Groupc

IRI https://w3id.org/mdo/structure/PointGroup
Description

A group of linear mappings of vector space, which is corresonpond to the group of motions in point space determining the symmetry of the macroscopic crystal, is called the point group of the crystal, furthermore of the crystal structure, and is also called the point group of its space group.

Restrictions PointGroupHMNamedp exactly 1
In domain of PointGroupHMNamedp
In range of hasPointGroupop

Sitec

IRI https://w3id.org/mdo/structure/Site
Description

A site is a point in a lattice.

Super-classes (N9c50e134629040c3a1f8cd0db3714c7cc and N55ff0c3dd83d46f3842f286cf60c9c44c and Nfcf8266929184d12b219ff1a85038fcbc and N610eb15f9ff04557b32def9fb9aa0754c)
(N9c50e134629040c3a1f8cd0db3714c7cc and N55ff0c3dd83d46f3842f286cf60c9c44c and Nfcf8266929184d12b219ff1a85038fcbc and N610eb15f9ff04557b32def9fb9aa0754c)
In domain of hasCartesianCoordinatesop
hasFractionalCoordinatesop
In range of hasSiteop

Space Groupc

IRI https://w3id.org/mdo/structure/SpaceGroup
Description

A space group is the symmetry group of a three-dimensional crystal pattern is called its space group.

Super-classes (Nf56317dca4134d93b42197d1d4b89099c and Nd9e0baf2e82845b49122aa410e007735c)
Restrictions SpaceGroupIDdp exactly 1
SpaceGroupSymboldp exactly 1
In domain of hasPointGroupop
SpaceGroupSymboldp
SpaceGroupIDdp
In range of hasSpaceGroupop

Speciesc

IRI https://w3id.org/mdo/structure/Species
Description

A species is the combination of atoms on each site.

Restrictions hasElementop exactly 1 http://purl.obolibrary.org/obo/CHEBI_33250c
In domain of ElementRatiodp
hasElementop
In range of hasSpeciesop

Object Properties

has angle vectorop

IRI https://w3id.org/mdo/structure/hasAngleVector
Description hasAngleVector represents the relationship between a basis or a lattice and an angle triple it has.
Domain(s) (Basisc or Latticec)
Range(s) AngleTriplec

has axis vectorsop

IRI https://w3id.org/mdo/structure/hasAxisVectors
Description hasAxisVectors represents the relationship between a basis or a lattice and a axis-vectors it has.
Domain(s) (Basisc or Latticec)
Range(s) AxisVectorsc

has basisop

IRI https://w3id.org/mdo/structure/hasBasis
Description hasBasis represents the relationship between a structure and the bases it has.
Domain(s) core:Structurec
Range(s) Basisc

has cartesian coordinatesop

IRI https://w3id.org/mdo/structure/hasCartesianCoordinates
Description hasCartesianCoordinates represents the relationship between a site and coordinates in cartesian format it has.
Domain(s) Sitec
Range(s) CoordinateVectorc

has compositionop

IRI https://w3id.org/mdo/structure/hasComposition
Description hasComposition represents the relationship between a structure and a a composition it has.
Domain(s) core:Structurec
Range(s) Compositionc

has elementop

IRI https://w3id.org/mdo/structure/hasElement
Description hasElement represents the relationship between a species and atoms it has.
Domain(s) Speciesc
Range(s) http://purl.obolibrary.org/obo/CHEBI_33250c

has fractional coordinatesop

IRI https://w3id.org/mdo/structure/hasFractionalCoordinates
Description hasFractionalCoordinates represents the relationship between a site and coordinates in fractional format it has.
Domain(s) Sitec
Range(s) CoordinateVectorc

has latticeop

IRI https://w3id.org/mdo/structure/hasLattice
Description hasLattice represents the relationship between a structure and lattices in it has.
Domain(s) core:Structurec
Range(s) Latticec

has length vectorop

IRI https://w3id.org/mdo/structure/hasLengthVector
Description hasLengthVector represents the relationship between a basis or a lattice and a length triple it has.
Domain(s) (Basisc or Latticec)
Range(s) LengthTriplec

has occupancyop

IRI https://w3id.org/mdo/structure/hasOccupancy
Description hasOccupancy represents the relationship between a structure and occupancies it has.
Domain(s) core:Structurec
Range(s) Occupancyc

has point groupop

IRI https://w3id.org/mdo/structure/hasPointGroup
Description hasPointGroup represents the relationship between a space group and point groups it corresponds to.
Domain(s) SpaceGroupc
Range(s) PointGroupc

has siteop

IRI https://w3id.org/mdo/structure/hasSite
Description hasSite represents the relationship between an occupancy and sites it ties.
Domain(s) Occupancyc
Range(s) Sitec

has space groupop

IRI https://w3id.org/mdo/structure/hasSpaceGroup
Description hasSpaceGroup represents the relationship between a structure and a space group it corresponds to.
Domain(s) core:Structurec
Range(s) SpaceGroupc

has speciesop

IRI https://w3id.org/mdo/structure/hasSpecies
Description hasSpecies represents the relationship between an occupancy and species it ties.
Domain(s) Occupancyc
Range(s) Speciesc

has a_axis vectorop

IRI https://w3id.org/mdo/structure/has_a_axisVector
Description has_a_axisVector represents the relationship between an axis-vectors and a coordinate vector to define the coordiantes of the translation vector (a).
Domain(s) AxisVectorsc
Range(s) CoordinateVectorc

has b_axis vectorop

IRI https://w3id.org/mdo/structure/has_b_axisVector
Description has_b_axisVector represents the relationship between an axis-vectors and a coordinate vector to define the coordiantes of the translation vector (b).
Domain(s) AxisVectorsc
Range(s) CoordinateVectorc

has c_axis vectorop

IRI https://w3id.org/mdo/structure/has_c_axisVector
Description has_c_axisVector represents the relationship between an axis-vectors and a coordinate vector to define the coordiantes of the translation vector (c).
Domain(s) AxisVectorsc
Range(s) CoordinateVectorc

Datatype Properties

formuladp

IRI http://purl.obolibrary.org/obo/chebi/formula

Angle_alphadp

IRI https://w3id.org/mdo/structure/Angle_alpha
Description Angle_alpha represents that an angle triple has the alpha angle's value in a double.
Domain(s) AngleTriplec
Range(s) xsd:doublec

Angle_betadp

IRI https://w3id.org/mdo/structure/Angle_beta
Description Angle_beta represents that an angle triple has the beta angle's value in a double.
Domain(s) AngleTriplec
Range(s) xsd:doublec

Angle_gammadp

IRI https://w3id.org/mdo/structure/Angle_gamma
Description Angle_gamma represents that an angle triple has the gamma angle's value in a double.
Domain(s) AngleTriplec
Range(s) xsd:doublec

anonymous formuladp

IRI https://w3id.org/mdo/structure/AnonymousFormula
Description AnonymousFormula represents that a composition has the anonymous formula in a string.
Domain(s) Compositionc
Range(s) xsd:stringc

descriptive formuladp

IRI https://w3id.org/mdo/structure/DescriptiveFormula
Description DescriptiveFormula represents that a composition has the descriptive formula in a string.
Domain(s) Compositionc
Range(s) xsd:stringc

element ratiodp

IRI https://w3id.org/mdo/structure/ElementRatio
Description ElementRatio represents that a species has the ratio in a double.
Domain(s) Speciesc
Range(s) xsd:doublec

hill formuladp

IRI https://w3id.org/mdo/structure/HillFormula
Description HillFormula represents that a composition has the hill formula in a string.
Domain(s) Compositionc
Range(s) xsd:stringc

lattice typedp

IRI https://w3id.org/mdo/structure/LatticeType
Description LatticeType represents that a lattice has the type in a string.
Domain(s) Latticec
Range(s) xsd:stringc

lattice volumedp

IRI https://w3id.org/mdo/structure/LatticeVolume
Description LatticeVolume represents that a lattice has the volume in a double.
Domain(s) Latticec
Range(s) xsd:doublec

Length_adp

IRI https://w3id.org/mdo/structure/Length_a
Description Length_a represents that a length triple has the 'a' value in a double.
Domain(s) LengthTriplec
Range(s) xsd:doublec

Length_bdp

IRI https://w3id.org/mdo/structure/Length_b
Description Length_b represents that a length triple has the 'b' value in a double.
Domain(s) LengthTriplec
Range(s) xsd:doublec

Length_cdp

IRI https://w3id.org/mdo/structure/Length_c
Description Length_c represents that a length triple has the 'c' value in a double.
Domain(s) LengthTriplec
Range(s) xsd:doublec

point group Hermann-Mauguin namedp

IRI https://w3id.org/mdo/structure/PointGroupHMName
Description PointGroupHMName represents that a point group has the Hermann-Mauguin in a string.
Domain(s) PointGroupc
Range(s) xsd:stringc

reduced formuladp

IRI https://w3id.org/mdo/structure/ReducedFormula
Description ReducedFormula represents that a composition has the reduced formula in a string.
Domain(s) Compositionc
Range(s) xsd:stringc

space group IDdp

IRI https://w3id.org/mdo/structure/SpaceGroupID
Description SpaceGroupID represents that a space group has the unique ID in an integer.
Domain(s) SpaceGroupc
Range(s) xsd:integerc

space group symboldp

IRI https://w3id.org/mdo/structure/SpaceGroupSymbol
Description SpaceGroupSymbol represents that a space group has the symbol in a string.
Domain(s) SpaceGroupc
Range(s) xsd:stringc

X_axis coordinatedp

IRI https://w3id.org/mdo/structure/X_axisCoordinate
Description X_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in X axis.
Domain(s) CoordinateVectorc
Range(s) xsd:doublec

Y_axis coordinatedp

IRI https://w3id.org/mdo/structure/Y_axisCoordinate
Description Y_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in Y axis.
Domain(s) CoordinateVectorc
Range(s) xsd:doublec

Z_axis coordinatedp

IRI https://w3id.org/mdo/structure/Z_axisCoordinate
Description Z_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in Z axis.
Domain(s) CoordinateVectorc
Range(s) xsd:doublec

Annotation Properties

contributorap

IRI http://purl.org/dc/terms/contributor

createdap

IRI http://purl.org/dc/terms/created

creatorap

IRI http://purl.org/dc/terms/creator

licenseap

IRI http://purl.org/dc/terms/license

titleap

IRI http://purl.org/dc/terms/title

preferredNamespacePrefixap

IRI http://purl.org/vocab/vann/preferredNamespacePrefix

preferredNamespaceUriap

IRI http://purl.org/vocab/vann/preferredNamespaceUri

Named Individuals

Namespaces

:
https://w3id.org/mdo/structure/
core
https://w3id.org/mdo/core/
dcterms
http://purl.org/dc/terms/
owl
http://www.w3.org/2002/07/owl#
prov
http://www.w3.org/ns/prov#
rdf
http://www.w3.org/1999/02/22-rdf-syntax-ns#
rdfs
http://www.w3.org/2000/01/rdf-schema#
sdo
https://schema.org/
skos
http://www.w3.org/2004/02/skos/core#
vann
http://purl.org/vocab/vann/
xml
http://www.w3.org/XML/1998/namespace
xsd
http://www.w3.org/2001/XMLSchema#

Legend

cClasses
opObject Properties
fpFunctional Properties
dpData Properties
dpAnnotation Properties
pProperties
niNamed Individuals