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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
1.1
Version IRI
https://w3id.org/mdo/structure/1.1/
Imports
https://w3id.org/mdo/core/1.1/
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

Structurec

IRI https://w3id.org/mdo/core/Structure
Super-classes (N7558c2983cac4f7a99753f77ff5f4d11c and N05e497bd6d444cd5b2a7f0088f0eb81ec and N989597bb3bbc4a74b3428c0a9f9fa15cc and N93082538d8ec485597e3399f616d4d9fc and N2af7dd2e67e64dd9bb751900d5d4ed25c and Ncc98271d5af14b94a6b939a227bc6581c and Nfb601b1544a149b18cb382ec2585c22ac and N215565efe5674553801cfec938f6b250c and Nd34b117d955946afa5a6a75b9a49bfdbc)
(N7558c2983cac4f7a99753f77ff5f4d11c and N05e497bd6d444cd5b2a7f0088f0eb81ec and N989597bb3bbc4a74b3428c0a9f9fa15cc and N93082538d8ec485597e3399f616d4d9fc and N2af7dd2e67e64dd9bb751900d5d4ed25c and Ncc98271d5af14b94a6b939a227bc6581c and Nfb601b1544a149b18cb382ec2585c22ac and N215565efe5674553801cfec938f6b250c and Nd34b117d955946afa5a6a75b9a49bfdbc)
(N7558c2983cac4f7a99753f77ff5f4d11c and N05e497bd6d444cd5b2a7f0088f0eb81ec and N989597bb3bbc4a74b3428c0a9f9fa15cc and N93082538d8ec485597e3399f616d4d9fc and N2af7dd2e67e64dd9bb751900d5d4ed25c and Ncc98271d5af14b94a6b939a227bc6581c and Nfb601b1544a149b18cb382ec2585c22ac and N215565efe5674553801cfec938f6b250c and Nd34b117d955946afa5a6a75b9a49bfdbc)
(N7558c2983cac4f7a99753f77ff5f4d11c and N05e497bd6d444cd5b2a7f0088f0eb81ec and N989597bb3bbc4a74b3428c0a9f9fa15cc and N93082538d8ec485597e3399f616d4d9fc and N2af7dd2e67e64dd9bb751900d5d4ed25c and Ncc98271d5af14b94a6b939a227bc6581c and Nfb601b1544a149b18cb382ec2585c22ac and N215565efe5674553801cfec938f6b250c and Nd34b117d955946afa5a6a75b9a49bfdbc)
In domain of hasCompositionop
hasBasisop
hasSpaceGroupop
hasOccupancyop
hasLatticeop

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

Atomc

IRI https://w3id.org/mdo/structure/Atom
Restrictions formuladp exactly 1
In range of hasElementop

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 (Nc3eb57cbadcc45578da61621f69db130c and N538aac98d15a43268a71a7ffe176ba44c and Neb4741faf6ec46afbfafa5d216d992e6c)
In domain of has_b_axisVectorop
has_c_axisVectorop
has_a_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 (N2045ae74b91f45ef8d42434ef3c76c2ec or N4d8af5857abe488f87f9dc97309fbc34c)
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 DescriptiveFormuladp
ReducedFormuladp
AnonymousFormuladp
HillFormuladp
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 Z_axisCoordinatedp exactly 1
Y_axisCoordinatedp exactly 1
X_axisCoordinatedp exactly 1
In domain of Z_axisCoordinatedp
X_axisCoordinatedp
Y_axisCoordinatedp
In range of has_c_axisVectorop
hasFractionalCoordinatesop
has_a_axisVectorop
has_b_axisVectorop
hasCartesianCoordinatesop

Latticec

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

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

Super-classes (N94972e41f9d64393acfd7d806127e4c4c or Nc001a68099614b058eff10dcc9dab568c)
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_adp exactly 1
Length_bdp exactly 1
Length_cdp 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 (Nf5d6a82d67f04029ac2faee5bca0402fc and N0c88a75c386642a19dc0b8a4b5100253c and N89ddfd2e2b3c4b78aeabc8f7bb53baf1c and Nfb7cb5d01ca34a9f90f97c0e220f0d57c)
(Nf5d6a82d67f04029ac2faee5bca0402fc and N0c88a75c386642a19dc0b8a4b5100253c and N89ddfd2e2b3c4b78aeabc8f7bb53baf1c and Nfb7cb5d01ca34a9f90f97c0e220f0d57c)
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 (N501f098fc995473d917579550e3130b7c and N946b5d380db84b35ac9b93133385897dc and N8456027a690a4bae952df121156a0414c and Nadc2563da6a74e99b83122bdc919e61cc)
(N501f098fc995473d917579550e3130b7c and N946b5d380db84b35ac9b93133385897dc and N8456027a690a4bae952df121156a0414c and Nadc2563da6a74e99b83122bdc919e61cc)
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 (N4e6ad256f10047909be6630f05f6a814c and N14315080b8c84015804b489bd636f231c)
Restrictions SpaceGroupSymboldp exactly 1
SpaceGroupIDdp exactly 1
In domain of SpaceGroupIDdp
SpaceGroupSymboldp
hasPointGroupop
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 Atomc
In domain of hasElementop
ElementRatiodp
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) Atomc

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

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

formuladp

IRI https://w3id.org/mdo/structure/formula

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/
dc
http://purl.org/dc/elements/1.1/
dcterms
http://purl.org/dc/terms/
foaf
http://xmlns.com/foaf/0.1/
obo
http://purl.obolibrary.org/obo/
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