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Annotations
Attributes
Diagrams
Facets
Identity Constraints
Instances
Properties
Source
Used by
Included schema statesMolecules.xsd
Namespace http://vamdc.org/xml/xsams/0.3
Properties
attribute form default: unqualified
element form default: qualified
Element MoleculesType / Molecule
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id604 statesMolecules_xsd.tmp#id201 statesMolecules_xsd.tmp#id579 statesMolecules_xsd.tmp#id200
Type MoleculeType
Type hierarchy
Properties
content: complex
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , MolecularChemicalSpecies , MolecularState*
Children Comments, MolecularChemicalSpecies, MolecularState, SourceRef
Instance
<Molecule methodRef="" speciesID="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</Molecule>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
speciesID SpeciesIDType required
Source
<xs:element name="Molecule" type="MoleculeType" maxOccurs="unbounded"/>
Element MoleculeType / MolecularChemicalSpecies
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Description of molecule and it's chemical properties
Diagram
Diagram statesMolecules_xsd.tmp#id203 statesMolecules_xsd.tmp#id206 statesMolecules_xsd.tmp#id207 statesMolecules_xsd.tmp#id208 statesMolecules_xsd.tmp#id209 statesMolecules_xsd.tmp#id210 statesMolecules_xsd.tmp#id211 statesMolecules_xsd.tmp#id212 statesMolecules_xsd.tmp#id213 statesMolecules_xsd.tmp#id214 statesMolecules_xsd.tmp#id215 statesMolecules_xsd.tmp#id241 statesMolecules_xsd.tmp#id539 statesMolecules_xsd.tmp#id559 statesMolecules_xsd.tmp#id578 statesMolecules_xsd.tmp#id202
Type MolecularChemicalSpeciesType
Properties
content: complex
Model OrdinaryStructuralFormula , StoichiometricFormula , IonCharge{0,1} , ChemicalName{0,1} , IUPACName{0,1} , URLFigure{0,1} , InChI{0,1} , InChIKey , CASRegistryNumber{0,1} , CNPIGroup{0,1} , PartitionFunction* , MoleculeStructure* , NormalModes* , StableMolecularProperties{0,1} , Comment{0,1}
Children CASRegistryNumber, CNPIGroup, ChemicalName, Comment, IUPACName, InChI, InChIKey, IonCharge, MoleculeStructure, NormalModes, OrdinaryStructuralFormula, PartitionFunction, StableMolecularProperties, StoichiometricFormula, URLFigure
Instance
<MolecularChemicalSpecies>
  <OrdinaryStructuralFormula methodRef="">{1,1}</OrdinaryStructuralFormula>
  <StoichiometricFormula>{1,1}</StoichiometricFormula>
  <IonCharge>{0,1}</IonCharge>
  <ChemicalName methodRef="">{0,1}</ChemicalName>
  <IUPACName methodRef="">{0,1}</IUPACName>
  <URLFigure>{0,1}</URLFigure>
  <InChI>{0,1}</InChI>
  <InChIKey>{1,1}</InChIKey>
  <CASRegistryNumber methodRef="">{0,1}</CASRegistryNumber>
  <CNPIGroup>{0,1}</CNPIGroup>
  <PartitionFunction methodRef="" nuclearSpinIsomer="">{0,unbounded}</PartitionFunction>
  <MoleculeStructure electronicStateRef="" methodRef="">{0,unbounded}</MoleculeStructure>
  <NormalModes electronicStateRef="" methodRef="">{0,unbounded}</NormalModes>
  <StableMolecularProperties>{0,1}</StableMolecularProperties>
  <Comment>{0,1}</Comment>
</MolecularChemicalSpecies>
Source
<xs:element name="MolecularChemicalSpecies" type="MolecularChemicalSpeciesType">
  <xs:annotation>
    <xs:documentation>Description of molecule and it's chemical properties</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularChemicalSpeciesType / OrdinaryStructuralFormula
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id205 statesMolecules_xsd.tmp#id204
Type ReferencedTextType
Type hierarchy
Properties
content: complex
Model Comments{0,1} , SourceRef* , Value
Children Comments, SourceRef, Value
Instance
<OrdinaryStructuralFormula methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</OrdinaryStructuralFormula>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="OrdinaryStructuralFormula" type="ReferencedTextType"/>
Element ReferencedTextType / Value
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 1
maxOccurs: 1
Source
<xs:element name="Value" minOccurs="1" maxOccurs="1" type="xs:string"/>
Element MolecularChemicalSpeciesType / StoichiometricFormula
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram
Type xs:string
Properties
content: simple
Source
<xs:element name="StoichiometricFormula" type="xs:string"/>
Element MolecularChemicalSpeciesType / IonCharge
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram
Type xs:integer
Properties
content: simple
minOccurs: 0
Source
<xs:element name="IonCharge" type="xs:integer" minOccurs="0"/>
Element MolecularChemicalSpeciesType / ChemicalName
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id205 statesMolecules_xsd.tmp#id204
Type ReferencedTextType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Value
Children Comments, SourceRef, Value
Instance
<ChemicalName methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</ChemicalName>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="ChemicalName" type="ReferencedTextType" minOccurs="0"/>
Element MolecularChemicalSpeciesType / IUPACName
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id205 statesMolecules_xsd.tmp#id204
Type ReferencedTextType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Value
Children Comments, SourceRef, Value
Instance
<IUPACName methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</IUPACName>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="IUPACName" type="ReferencedTextType" minOccurs="0"/>
Element MolecularChemicalSpeciesType / URLFigure
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram
Type xs:anyURI
Properties
content: simple
minOccurs: 0
Source
<xs:element name="URLFigure" type="xs:anyURI" minOccurs="0"/>
Element MolecularChemicalSpeciesType / InChI
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Standard InChI identifier
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="InChI" type="xs:string" minOccurs="0">
  <xs:annotation>
    <xs:documentation>Standard InChI identifier</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularChemicalSpeciesType / InChIKey
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Standard InChI key
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 1
Source
<xs:element name="InChIKey" type="xs:string" minOccurs="1">
  <xs:annotation>
    <xs:documentation>Standard InChI key</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularChemicalSpeciesType / CASRegistryNumber
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id205 statesMolecules_xsd.tmp#id204
Type ReferencedTextType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Value
Children Comments, SourceRef, Value
Instance
<CASRegistryNumber methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</CASRegistryNumber>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="CASRegistryNumber" type="ReferencedTextType" minOccurs="0"/>
Element MolecularChemicalSpeciesType / CNPIGroup
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Latex string representing the CNPI group symbol
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="CNPIGroup" type="xs:string" minOccurs="0">
  <xs:annotation>
    <xs:documentation>Latex string representing the CNPI group symbol</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularChemicalSpeciesType / PartitionFunction
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id240 typesAttributes_xsd.tmp#id217 typesAttributes_xsd.tmp#id239 typesAttributes_xsd.tmp#id216
Type PartitionFunctionType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , T , Q
Children Comments, Q, SourceRef, T
Instance
<PartitionFunction methodRef="" nuclearSpinIsomer="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</PartitionFunction>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
nuclearSpinIsomer xs:string optional
Source
<xs:element name="PartitionFunction" type="PartitionFunctionType" minOccurs="0" maxOccurs="unbounded"/>
Element MolecularChemicalSpeciesType / MoleculeStructure
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id537 schema_xsd.tmp#id243 schema_xsd.tmp#id361 statesMolecules_xsd.tmp#id242
Type MoleculeStructureType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , atomArray+ , bondArray*
Children Comments, SourceRef, atomArray, bondArray
Instance
<MoleculeStructure electronicStateRef="" methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</MoleculeStructure>
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
methodRef MethodRefType optional
Source
<xs:element name="MoleculeStructure" type="MoleculeStructureType" minOccurs="0" maxOccurs="unbounded"/>
Element MolecularChemicalSpeciesType / NormalModes
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id558 statesMolecules_xsd.tmp#id541 statesMolecules_xsd.tmp#id540
Type NormalModesType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , NormalMode+
Children Comments, NormalMode, SourceRef
Instance
<NormalModes electronicStateRef="" methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</NormalModes>
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
methodRef MethodRefType optional
Source
<xs:element name="NormalModes" type="NormalModesType" minOccurs="0" maxOccurs="unbounded"/>
Element NormalModesType / NormalMode
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id554 statesMolecules_xsd.tmp#id555 statesMolecules_xsd.tmp#id556 statesMolecules_xsd.tmp#id543 statesMolecules_xsd.tmp#id544 statesMolecules_xsd.tmp#id545 statesMolecules_xsd.tmp#id542
Type NormalModeType
Type hierarchy
Properties
content: complex
minOccurs: 1
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , HarmonicFrequency{0,1} , Intensity{0,1} , DisplacementVectors{0,1}
Children Comments, DisplacementVectors, HarmonicFrequency, Intensity, SourceRef
Instance
<NormalMode electronicStateRef="" id="" methodRef="" pointGroupSymmetry="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</NormalMode>
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
id NormalModeIDType optional
methodRef MethodRefType optional
pointGroupSymmetry xs:string optional
Source
<xs:element name="NormalMode" type="NormalModeType" minOccurs="1" maxOccurs="unbounded"/>
Element NormalModeType / HarmonicFrequency
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id52 typesAttributes_xsd.tmp#id43
Type DataType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: 1
Model Comments{0,1} , SourceRef* , Value , Evaluation* , Accuracy*
Children Accuracy, Comments, Evaluation, SourceRef, Value
Instance
<HarmonicFrequency methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</HarmonicFrequency>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="HarmonicFrequency" type="DataType" minOccurs="0" maxOccurs="1"/>
Element NormalModeType / Intensity
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id52 typesAttributes_xsd.tmp#id43
Type DataType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: 1
Model Comments{0,1} , SourceRef* , Value , Evaluation* , Accuracy*
Children Accuracy, Comments, Evaluation, SourceRef, Value
Instance
<Intensity methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</Intensity>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="Intensity" type="DataType" minOccurs="0" maxOccurs="1"/>
Element NormalModeType / DisplacementVectors
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id553 typesAttributes_xsd.tmp#id547 typesAttributes_xsd.tmp#id546
Type VectorsType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: 1
Model Comments{0,1} , SourceRef* , Vector+
Children Comments, SourceRef, Vector
Instance
<DisplacementVectors methodRef="" units="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</DisplacementVectors>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
units UnitsType required
Source
<xs:element name="DisplacementVectors" type="VectorsType" minOccurs="0" maxOccurs="1"/>
Element MolecularChemicalSpeciesType / StableMolecularProperties
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram statesMolecules_xsd.tmp#id561 statesMolecules_xsd.tmp#id562 statesMolecules_xsd.tmp#id560
Type MolecularPropertiesType
Properties
content: complex
minOccurs: 0
Model MolecularWeight{0,1} , OtherProperties*
Children MolecularWeight, OtherProperties
Instance
<StableMolecularProperties>
  <MolecularWeight methodRef="">{0,1}</MolecularWeight>
  <OtherProperties methodRef="">{0,unbounded}</OtherProperties>
</StableMolecularProperties>
Source
<xs:element name="StableMolecularProperties" type="MolecularPropertiesType" minOccurs="0"/>
Element MolecularPropertiesType / MolecularWeight
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id52 typesAttributes_xsd.tmp#id43
Type DataType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Value , Evaluation* , Accuracy*
Children Accuracy, Comments, Evaluation, SourceRef, Value
Instance
<MolecularWeight methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</MolecularWeight>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="MolecularWeight" type="DataType" minOccurs="0"/>
Element MolecularPropertiesType / OtherProperties
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id564 statesMolecules_xsd.tmp#id565 statesMolecules_xsd.tmp#id566 statesMolecules_xsd.tmp#id567 statesMolecules_xsd.tmp#id563
Type CharacterisationType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , Name{0,1} , (ValueData | VectorsData | MatrixData)
Children Comments, MatrixData, Name, SourceRef, ValueData, VectorsData
Instance
<OtherProperties methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</OtherProperties>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="OtherProperties" type="CharacterisationType" minOccurs="0" maxOccurs="unbounded"/>
Element CharacterisationType / Name
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="Name" type="xs:string" minOccurs="0"/>
Element CharacterisationType / ValueData
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id52 typesAttributes_xsd.tmp#id43
Type DataType
Type hierarchy
Properties
content: complex
Model Comments{0,1} , SourceRef* , Value , Evaluation* , Accuracy*
Children Accuracy, Comments, Evaluation, SourceRef, Value
Instance
<ValueData methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</ValueData>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="ValueData" type="DataType"/>
Element CharacterisationType / VectorsData
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id553 typesAttributes_xsd.tmp#id547 typesAttributes_xsd.tmp#id546
Type VectorsType
Type hierarchy
Properties
content: complex
Model Comments{0,1} , SourceRef* , Vector+
Children Comments, SourceRef, Vector
Instance
<VectorsData methodRef="" units="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</VectorsData>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
units UnitsType required
Source
<xs:element name="VectorsData" type="VectorsType"/>
Element CharacterisationType / MatrixData
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id573 typesAttributes_xsd.tmp#id574 typesAttributes_xsd.tmp#id575 typesAttributes_xsd.tmp#id576 typesAttributes_xsd.tmp#id577 typesAttributes_xsd.tmp#id569 typesAttributes_xsd.tmp#id571 typesAttributes_xsd.tmp#id572 typesAttributes_xsd.tmp#id568
Type MatrixType
Type hierarchy
Properties
content: complex
Model Comments{0,1} , SourceRef* , RowRefs , ColRefs , Matrix
Children ColRefs, Comments, Matrix, RowRefs, SourceRef
Instance
<MatrixData form="" methodRef="" ncols="" nrows="" units="" values="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</MatrixData>
Attributes
QName Type Fixed Default Use Annotation
form xs:string required
methodRef MethodRefType optional
ncols xs:integer required
nrows xs:integer required
units UnitsType required
values restriction of xs:token required
Source
<xs:element name="MatrixData" type="MatrixType"/>
Element MolecularChemicalSpeciesType / Comment
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="Comment" type="xs:string" minOccurs="0"/>
Element MoleculeType / MolecularState
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Description of molecule states
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id602 statesMolecules_xsd.tmp#id603 statesMolecules_xsd.tmp#id581 statesMolecules_xsd.tmp#id582 statesMolecules_xsd.tmp#id592 statesMolecules_xsd.tmp#id593 statesMolecules_xsd.tmp#id596 statesMolecules_xsd.tmp#id580
Type MolecularStateType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , Description{0,1} , MolecularStateCharacterisation{0,1} , Parity{0,1} , Case* , StateExpansion*
Children Case, Comments, Description, MolecularStateCharacterisation, Parity, SourceRef, StateExpansion
Instance
<MolecularState fullyAssigned="" methodRef="" stateID="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</MolecularState>
Attributes
QName Type Fixed Default Use Annotation
fullyAssigned xs:boolean optional
methodRef MethodRefType optional
stateID StateIDType required
Source
<xs:element name="MolecularState" type="MolecularStateType" minOccurs="0" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>Description of molecule states</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularStateType / Description
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="Description" type="xs:string" minOccurs="0"/>
Element MolecularStateType / MolecularStateCharacterisation
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram statesMolecules_xsd.tmp#id584 statesMolecules_xsd.tmp#id587 statesMolecules_xsd.tmp#id588 statesMolecules_xsd.tmp#id589 statesMolecules_xsd.tmp#id590 statesMolecules_xsd.tmp#id591 statesMolecules_xsd.tmp#id583
Type MolecularStateCharacterisationType
Properties
content: complex
minOccurs: 0
Model StateEnergy{0,1} , TotalStatisticalWeight{0,1} , NuclearStatisticalWeight{0,1} , NuclearSpinIsomer{0,1} , LifeTime{0,3} , Parameters*
Children LifeTime, NuclearSpinIsomer, NuclearStatisticalWeight, Parameters, StateEnergy, TotalStatisticalWeight
Instance
<MolecularStateCharacterisation>
  <StateEnergy energyOrigin="" methodRef="">{0,1}</StateEnergy>
  <TotalStatisticalWeight>{0,1}</TotalStatisticalWeight>
  <NuclearStatisticalWeight>{0,1}</NuclearStatisticalWeight>
  <NuclearSpinIsomer>{0,1}</NuclearSpinIsomer>
  <LifeTime decay="" methodRef="">{0,3}</LifeTime>
  <Parameters methodRef="">{0,unbounded}</Parameters>
</MolecularStateCharacterisation>
Source
<xs:element name="MolecularStateCharacterisation" type="MolecularStateCharacterisationType" minOccurs="0">
  <xs:unique name="molStateLifeTime">
    <!--Molecular state life time decay mechanism shouldn't be repeated within same state-->
    <xs:selector xpath="xsams:LifeTime"/>
    <xs:field xpath="@decay"/>
  </xs:unique>
</xs:element>
Element MolecularStateCharacterisationType / StateEnergy
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id52 typesAttributes_xsd.tmp#id43 statesMolecules_xsd.tmp#id586 statesMolecules_xsd.tmp#id585
Type StateEnergyType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Value , Evaluation* , Accuracy*
Children Accuracy, Comments, Evaluation, SourceRef, Value
Instance
<StateEnergy energyOrigin="" methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</StateEnergy>
Attributes
QName Type Fixed Default Use Annotation
energyOrigin xs:string required
energy zero point description, like "ground state"
methodRef MethodRefType optional
Source
<xs:element name="StateEnergy" type="StateEnergyType" minOccurs="0"/>
Element MolecularStateCharacterisationType / TotalStatisticalWeight
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram
Type xs:positiveInteger
Properties
content: simple
minOccurs: 0
Source
<xs:element name="TotalStatisticalWeight" type="xs:positiveInteger" minOccurs="0"/>
Element MolecularStateCharacterisationType / NuclearStatisticalWeight
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram
Type xs:positiveInteger
Properties
content: simple
minOccurs: 0
Source
<xs:element name="NuclearStatisticalWeight" type="xs:positiveInteger" minOccurs="0"/>
Element MolecularStateCharacterisationType / NuclearSpinIsomer
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="NuclearSpinIsomer" type="xs:string" minOccurs="0"/>
Element MolecularStateCharacterisationType / LifeTime
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id52 typesAttributes_xsd.tmp#id43 typesAttributes_xsd.tmp#id106 typesAttributes_xsd.tmp#id105
Type LifeTimeType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: 3
Model Comments{0,1} , SourceRef* , Value , Evaluation* , Accuracy*
Children Accuracy, Comments, Evaluation, SourceRef, Value
Instance
<LifeTime decay="" methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</LifeTime>
Attributes
QName Type Fixed Default Use Annotation
decay restriction of xs:token required
methodRef MethodRefType optional
Source
<xs:element name="LifeTime" type="LifeTimeType" minOccurs="0" maxOccurs="3"/>
Element MolecularStateCharacterisationType / Parameters
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id564 statesMolecules_xsd.tmp#id565 statesMolecules_xsd.tmp#id566 statesMolecules_xsd.tmp#id567 statesMolecules_xsd.tmp#id563
Type CharacterisationType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , Name{0,1} , (ValueData | VectorsData | MatrixData)
Children Comments, MatrixData, Name, SourceRef, ValueData, VectorsData
Instance
<Parameters methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</Parameters>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="Parameters" type="CharacterisationType" minOccurs="0" maxOccurs="unbounded"/>
Element MolecularStateType / Parity
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id114
Type ParityType
Properties
content: simple
minOccurs: 0
Facets
enumeration even
enumeration odd
enumeration undefined
Source
<xs:element name="Parity" type="ParityType" minOccurs="0"/>
Element MolecularStateType / Case
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Description of state using quantum numbers from one of defined cases
Diagram
Diagram commonTypes_xsd.tmp#id595 commonTypes_xsd.tmp#id594
Type BaseCase
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string required
The name of the case
Source
<xs:element name="Case" type="cases:BaseCase" minOccurs="0" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>Description of state using quantum numbers from one of defined cases</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularStateType / StateExpansion
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id598 statesMolecules_xsd.tmp#id597
Type StateExpansionType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , BasisState+
Children BasisState, Comments, SourceRef
Instance
<StateExpansion methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</StateExpansion>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="StateExpansion" type="StateExpansionType" minOccurs="0" maxOccurs="unbounded"/>
Element StateExpansionType / BasisState
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Basis state with it's coefficient
Diagram
Diagram statesMolecules_xsd.tmp#id601 statesMolecules_xsd.tmp#id600 statesMolecules_xsd.tmp#id599
Type StateCoeffType
Properties
content: complex
minOccurs: 1
maxOccurs: unbounded
Model Case
Children Case
Instance
<BasisState coeff="">
  <Case caseID="">{1,1}</Case>
</BasisState>
Attributes
QName Type Fixed Default Use Annotation
coeff xs:double optional
Coefficient for this basis state
Source
<xs:element name="BasisState" type="StateCoeffType" minOccurs="1" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>Basis state with it's coefficient</xs:documentation>
  </xs:annotation>
</xs:element>
Element StateCoeffType / Case
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Description of basis state using one of defined cases
Attention! All basis states of the same StateExpansion should use the same case.
Diagram
Diagram commonTypes_xsd.tmp#id595 commonTypes_xsd.tmp#id594
Type BaseCase
Properties
content: complex
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string required
The name of the case
Source
<xs:element name="Case" type="cases:BaseCase">
  <xs:annotation>
    <xs:documentation>Description of basis state using one of defined cases
						Attention! All basis states of the same StateExpansion should use the same case.</xs:documentation>
  </xs:annotation>
</xs:element>
Element Molecules
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Molecules or molecular ions
Diagram
Diagram statesMolecules_xsd.tmp#id199 statesMolecules_xsd.tmp#id198
Type MoleculesType
Properties
content: complex
Model Molecule+
Children Molecule
Instance
<Molecules>
  <Molecule methodRef="" speciesID="">{1,unbounded}</Molecule>
</Molecules>
Source
<xs:element name="Molecules" type="MoleculesType">
  <xs:annotation>
    <xs:documentation>Molecules or molecular ions</xs:documentation>
  </xs:annotation>
</xs:element>
Complex Type MoleculesType
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Container for Molecule records
Diagram
Diagram statesMolecules_xsd.tmp#id199
Used by
Model Molecule+
Children Molecule
Source
<xs:complexType name="MoleculesType">
  <xs:annotation>
    <xs:documentation>Container for Molecule records</xs:documentation>
  </xs:annotation>
  <xs:sequence>
    <xs:element name="Molecule" type="MoleculeType" maxOccurs="unbounded"/>
  </xs:sequence>
</xs:complexType>
Complex Type MoleculeType
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Grouped information about the single molecule.
Multiple instances of the same molecule are allowed in instance documents
to represent, for example, groups of states originating from different sources.
To distinguish same molecules, InChIKey element value from MolecularChemicalSpecies may be used.
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id604 statesMolecules_xsd.tmp#id201 statesMolecules_xsd.tmp#id579
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , MolecularChemicalSpecies , MolecularState*
Children Comments, MolecularChemicalSpecies, MolecularState, SourceRef
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
speciesID SpeciesIDType required
Source
<xs:complexType name="MoleculeType">
  <xs:annotation>
    <xs:documentation>Grouped information about the single molecule.
			Multiple instances of the same molecule are allowed in instance documents
			to represent, for example, groups of states originating from different sources.
			To distinguish same molecules, InChIKey element value from MolecularChemicalSpecies may be used.</xs:documentation>
  </xs:annotation>
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="MolecularChemicalSpecies" type="MolecularChemicalSpeciesType">
          <xs:annotation>
            <xs:documentation>Description of molecule and it's chemical properties</xs:documentation>
          </xs:annotation>
        </xs:element>
        <xs:element name="MolecularState" type="MolecularStateType" minOccurs="0" maxOccurs="unbounded">
          <xs:annotation>
            <xs:documentation>Description of molecule states</xs:documentation>
          </xs:annotation>
        </xs:element>
      </xs:sequence>
      <xs:attribute name="speciesID" type="SpeciesIDType" use="required"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type MolecularChemicalSpeciesType
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Diagram
Diagram statesMolecules_xsd.tmp#id203 statesMolecules_xsd.tmp#id206 statesMolecules_xsd.tmp#id207 statesMolecules_xsd.tmp#id208 statesMolecules_xsd.tmp#id209 statesMolecules_xsd.tmp#id210 statesMolecules_xsd.tmp#id211 statesMolecules_xsd.tmp#id212 statesMolecules_xsd.tmp#id213 statesMolecules_xsd.tmp#id214 statesMolecules_xsd.tmp#id215 statesMolecules_xsd.tmp#id241 statesMolecules_xsd.tmp#id539 statesMolecules_xsd.tmp#id559 statesMolecules_xsd.tmp#id578
Used by
Model OrdinaryStructuralFormula , StoichiometricFormula , IonCharge{0,1} , ChemicalName{0,1} , IUPACName{0,1} , URLFigure{0,1} , InChI{0,1} , InChIKey , CASRegistryNumber{0,1} , CNPIGroup{0,1} , PartitionFunction* , MoleculeStructure* , NormalModes* , StableMolecularProperties{0,1} , Comment{0,1}
Children CASRegistryNumber, CNPIGroup, ChemicalName, Comment, IUPACName, InChI, InChIKey, IonCharge, MoleculeStructure, NormalModes, OrdinaryStructuralFormula, PartitionFunction, StableMolecularProperties, StoichiometricFormula, URLFigure
Source
<xs:complexType name="MolecularChemicalSpeciesType">
  <xs:annotation>
    <xs:documentation>
    </xs:documentation>
  </xs:annotation>
  <xs:sequence>
    <xs:element name="OrdinaryStructuralFormula" type="ReferencedTextType"/>
    <xs:element name="StoichiometricFormula" type="xs:string"/>
    <xs:element name="IonCharge" type="xs:integer" minOccurs="0"/>
    <xs:element name="ChemicalName" type="ReferencedTextType" minOccurs="0"/>
    <xs:element name="IUPACName" type="ReferencedTextType" minOccurs="0"/>
    <xs:element name="URLFigure" type="xs:anyURI" minOccurs="0"/>
    <xs:element name="InChI" type="xs:string" minOccurs="0">
      <xs:annotation>
        <xs:documentation>Standard InChI identifier</xs:documentation>
      </xs:annotation>
    </xs:element>
    <xs:element name="InChIKey" type="xs:string" minOccurs="1">
      <xs:annotation>
        <xs:documentation>Standard InChI key</xs:documentation>
      </xs:annotation>
    </xs:element>
    <xs:element name="CASRegistryNumber" type="ReferencedTextType" minOccurs="0"/>
    <xs:element name="CNPIGroup" type="xs:string" minOccurs="0">
      <xs:annotation>
        <xs:documentation>Latex string representing the CNPI group symbol</xs:documentation>
      </xs:annotation>
    </xs:element>
    <xs:element name="PartitionFunction" type="PartitionFunctionType" minOccurs="0" maxOccurs="unbounded"/>
    <xs:element name="MoleculeStructure" type="MoleculeStructureType" minOccurs="0" maxOccurs="unbounded"/>
    <xs:element name="NormalModes" type="NormalModesType" minOccurs="0" maxOccurs="unbounded"/>
    <xs:element name="StableMolecularProperties" type="MolecularPropertiesType" minOccurs="0"/>
    <xs:element name="Comment" type="xs:string" minOccurs="0"/>
  </xs:sequence>
</xs:complexType>
Complex Type ReferencedTextType
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id205
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Value
Children Comments, SourceRef, Value
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:complexType name="ReferencedTextType">
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="Value" minOccurs="1" maxOccurs="1" type="xs:string"/>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type MoleculeStructureType
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Molecular structure description, using CML atomArray and bondArray imported from CML namespace
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id537 schema_xsd.tmp#id243 schema_xsd.tmp#id361
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , atomArray+ , bondArray*
Children Comments, SourceRef, atomArray, bondArray
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
methodRef MethodRefType optional
Source
<xs:complexType name="MoleculeStructureType">
  <xs:annotation>
    <xs:documentation>Molecular structure description, using CML atomArray and bondArray imported from CML namespace</xs:documentation>
  </xs:annotation>
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element ref="cml:atomArray" minOccurs="1" maxOccurs="unbounded"/>
        <xs:element ref="cml:bondArray" minOccurs="0" maxOccurs="unbounded"/>
      </xs:sequence>
      <xs:attribute name="electronicStateRef" type="StateRefType"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type NormalModesType
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
NormalModes container for one or more NormalMode elements
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id558 statesMolecules_xsd.tmp#id541
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , NormalMode+
Children Comments, NormalMode, SourceRef
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
methodRef MethodRefType optional
Source
<xs:complexType name="NormalModesType">
  <xs:annotation>
    <xs:documentation>NormalModes container for one or more NormalMode elements</xs:documentation>
  </xs:annotation>
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="NormalMode" type="NormalModeType" minOccurs="1" maxOccurs="unbounded"/>
      </xs:sequence>
      <xs:attribute name="electronicStateRef" type="StateRefType"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type NormalModeType
Namespace http://vamdc.org/xml/xsams/0.3
Annotations
Data relating to the normal modes of a molecule in a particular electronic state,
giving the frequency, intensity and atomic displacement vectors. The electronic
state is identified by the electronicStateRef attribute and the normal mode
symmetry species by the pointGroupSymmetry attribute.
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id554 statesMolecules_xsd.tmp#id555 statesMolecules_xsd.tmp#id556 statesMolecules_xsd.tmp#id543 statesMolecules_xsd.tmp#id544 statesMolecules_xsd.tmp#id545
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , HarmonicFrequency{0,1} , Intensity{0,1} , DisplacementVectors{0,1}
Children Comments, DisplacementVectors, HarmonicFrequency, Intensity, SourceRef
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
id NormalModeIDType optional
methodRef MethodRefType optional
pointGroupSymmetry xs:string optional
Source
<xs:complexType name="NormalModeType">
  <xs:annotation>
    <xs:documentation>Data relating to the normal modes of a molecule in a particular electronic state,
							  giving the frequency, intensity and atomic displacement vectors. The electronic
							  state is identified by the electronicStateRef attribute and the normal mode
							  symmetry species by the pointGroupSymmetry attribute.</xs:documentation>
  </xs:annotation>
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="HarmonicFrequency" type="DataType" minOccurs="0" maxOccurs="1"/>
        <xs:element name="Intensity" type="DataType" minOccurs="0" maxOccurs="1"/>
        <xs:element name="DisplacementVectors" type="VectorsType" minOccurs="0" maxOccurs="1"/>
      </xs:sequence>
      <xs:attribute name="electronicStateRef" type="StateRefType"/>
      <xs:attribute name="pointGroupSymmetry" type="xs:string" use="optional"/>
      <xs:attribute name="id" type="NormalModeIDType"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type MolecularPropertiesType
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram statesMolecules_xsd.tmp#id561 statesMolecules_xsd.tmp#id562
Used by
Model MolecularWeight{0,1} , OtherProperties*
Children MolecularWeight, OtherProperties
Source
<xs:complexType name="MolecularPropertiesType">
  <xs:sequence>
    <xs:element name="MolecularWeight" type="DataType" minOccurs="0"/>
    <xs:element name="OtherProperties" type="CharacterisationType" minOccurs="0" maxOccurs="unbounded"/>
  </xs:sequence>
</xs:complexType>
Complex Type CharacterisationType
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id564 statesMolecules_xsd.tmp#id565 statesMolecules_xsd.tmp#id566 statesMolecules_xsd.tmp#id567
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Name{0,1} , (ValueData | VectorsData | MatrixData)
Children Comments, MatrixData, Name, SourceRef, ValueData, VectorsData
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:complexType name="CharacterisationType">
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="Name" type="xs:string" minOccurs="0"/>
        <xs:choice minOccurs="0">
          <xs:element name="ValueData" type="DataType"/>
          <xs:element name="VectorsData" type="VectorsType"/>
          <xs:element name="MatrixData" type="MatrixType"/>
        </xs:choice>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type MolecularStateType
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id602 statesMolecules_xsd.tmp#id603 statesMolecules_xsd.tmp#id581 statesMolecules_xsd.tmp#id582 statesMolecules_xsd.tmp#id592 statesMolecules_xsd.tmp#id593 statesMolecules_xsd.tmp#id596
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Description{0,1} , MolecularStateCharacterisation{0,1} , Parity{0,1} , Case* , StateExpansion*
Children Case, Comments, Description, MolecularStateCharacterisation, Parity, SourceRef, StateExpansion
Attributes
QName Type Fixed Default Use Annotation
fullyAssigned xs:boolean optional
methodRef MethodRefType optional
stateID StateIDType required
Source
<xs:complexType name="MolecularStateType">
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="Description" type="xs:string" minOccurs="0"/>
        <xs:element name="MolecularStateCharacterisation" type="MolecularStateCharacterisationType" minOccurs="0">
          <xs:unique name="molStateLifeTime">
            <!--Molecular state life time decay mechanism shouldn't be repeated within same state-->
            <xs:selector xpath="xsams:LifeTime"/>
            <xs:field xpath="@decay"/>
          </xs:unique>
        </xs:element>
        <xs:element name="Parity" type="ParityType" minOccurs="0"/>
        <xs:element name="Case" type="cases:BaseCase" minOccurs="0" maxOccurs="unbounded">
          <xs:annotation>
            <xs:documentation>Description of state using quantum numbers from one of defined cases</xs:documentation>
          </xs:annotation>
        </xs:element>
        <xs:element name="StateExpansion" type="StateExpansionType" minOccurs="0" maxOccurs="unbounded"/>
      </xs:sequence>
      <xs:attribute name="stateID" type="StateIDType" use="required"/>
      <xs:attribute name="fullyAssigned" type="xs:boolean" use="optional"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type MolecularStateCharacterisationType
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram statesMolecules_xsd.tmp#id584 statesMolecules_xsd.tmp#id587 statesMolecules_xsd.tmp#id588 statesMolecules_xsd.tmp#id589 statesMolecules_xsd.tmp#id590 statesMolecules_xsd.tmp#id591
Used by
Model StateEnergy{0,1} , TotalStatisticalWeight{0,1} , NuclearStatisticalWeight{0,1} , NuclearSpinIsomer{0,1} , LifeTime{0,3} , Parameters*
Children LifeTime, NuclearSpinIsomer, NuclearStatisticalWeight, Parameters, StateEnergy, TotalStatisticalWeight
Source
<xs:complexType name="MolecularStateCharacterisationType">
  <xs:sequence>
    <xs:element name="StateEnergy" type="StateEnergyType" minOccurs="0"/>
    <xs:element name="TotalStatisticalWeight" type="xs:positiveInteger" minOccurs="0"/>
    <xs:element name="NuclearStatisticalWeight" type="xs:positiveInteger" minOccurs="0"/>
    <xs:element name="NuclearSpinIsomer" type="xs:string" minOccurs="0"/>
    <xs:element name="LifeTime" type="LifeTimeType" minOccurs="0" maxOccurs="3"/>
    <xs:element name="Parameters" type="CharacterisationType" minOccurs="0" maxOccurs="unbounded"/>
  </xs:sequence>
</xs:complexType>
Complex Type StateEnergyType
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id52 typesAttributes_xsd.tmp#id43 statesMolecules_xsd.tmp#id586
Type extension of DataType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Value , Evaluation* , Accuracy*
Children Accuracy, Comments, Evaluation, SourceRef, Value
Attributes
QName Type Fixed Default Use Annotation
energyOrigin xs:string required
energy zero point description, like "ground state"
methodRef MethodRefType optional
Source
<xs:complexType name="StateEnergyType">
  <xs:complexContent>
    <xs:extension base="DataType">
      <xs:attribute name="energyOrigin" type="xs:string" use="required">
        <xs:annotation>
          <xs:documentation>energy zero point description, like "ground state"</xs:documentation>
        </xs:annotation>
      </xs:attribute>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type StateExpansionType
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id598
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , BasisState+
Children BasisState, Comments, SourceRef
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:complexType name="StateExpansionType">
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="BasisState" type="StateCoeffType" minOccurs="1" maxOccurs="unbounded">
          <xs:annotation>
            <xs:documentation>Basis state with it's coefficient</xs:documentation>
          </xs:annotation>
        </xs:element>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type StateCoeffType
Namespace http://vamdc.org/xml/xsams/0.3
Diagram
Diagram statesMolecules_xsd.tmp#id601 statesMolecules_xsd.tmp#id600
Used by
Model Case
Children Case
Attributes
QName Type Fixed Default Use Annotation
coeff xs:double optional
Coefficient for this basis state
Source
<xs:complexType name="StateCoeffType">
  <xs:sequence>
    <xs:element name="Case" type="cases:BaseCase">
      <xs:annotation>
        <xs:documentation>Description of basis state using one of defined cases
						Attention! All basis states of the same StateExpansion should use the same case.</xs:documentation>
      </xs:annotation>
    </xs:element>
  </xs:sequence>
  <xs:attribute name="coeff" type="xs:double">
    <xs:annotation>
      <xs:documentation>Coefficient for this basis state</xs:documentation>
    </xs:annotation>
  </xs:attribute>
</xs:complexType>
Attribute MoleculeStructureType / @electronicStateRef
Namespace No namespace
Type StateRefType
Properties
content: simple
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (S.+)
Used by
Complex Type MoleculeStructureType
Source
<xs:attribute name="electronicStateRef" type="StateRefType"/>
Attribute NormalModeType / @electronicStateRef
Namespace No namespace
Type StateRefType
Properties
content: simple
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (S.+)
Used by
Complex Type NormalModeType
Source
<xs:attribute name="electronicStateRef" type="StateRefType"/>
Attribute NormalModeType / @pointGroupSymmetry
Namespace No namespace
Type xs:string
Properties
use: optional
Used by
Complex Type NormalModeType
Source
<xs:attribute name="pointGroupSymmetry" type="xs:string" use="optional"/>
Attribute NormalModeType / @id
Namespace No namespace
Type NormalModeIDType
Properties
content: simple
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (V.+)
Used by
Complex Type NormalModeType
Source
<xs:attribute name="id" type="NormalModeIDType"/>
Attribute NormalModesType / @electronicStateRef
Namespace No namespace
Type StateRefType
Properties
content: simple
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (S.+)
Used by
Complex Type NormalModesType
Source
<xs:attribute name="electronicStateRef" type="StateRefType"/>
Attribute StateEnergyType / @energyOrigin
Namespace No namespace
Annotations
energy zero point description, like "ground state"
Type xs:string
Properties
use: required
Used by
Complex Type StateEnergyType
Source
<xs:attribute name="energyOrigin" type="xs:string" use="required">
  <xs:annotation>
    <xs:documentation>energy zero point description, like "ground state"</xs:documentation>
  </xs:annotation>
</xs:attribute>
Attribute StateCoeffType / @coeff
Namespace No namespace
Annotations
Coefficient for this basis state
Type xs:double
Properties
content: simple
Used by
Complex Type StateCoeffType
Source
<xs:attribute name="coeff" type="xs:double">
  <xs:annotation>
    <xs:documentation>Coefficient for this basis state</xs:documentation>
  </xs:annotation>
</xs:attribute>
Attribute MolecularStateType / @stateID
Namespace No namespace
Type StateIDType
Properties
use: required
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (S.+)
Used by
Complex Type MolecularStateType
Source
<xs:attribute name="stateID" type="StateIDType" use="required"/>
Attribute MolecularStateType / @fullyAssigned
Namespace No namespace
Type xs:boolean
Properties
use: optional
Used by
Complex Type MolecularStateType
Source
<xs:attribute name="fullyAssigned" type="xs:boolean" use="optional"/>
Attribute MoleculeType / @speciesID
Namespace No namespace
Type SpeciesIDType
Properties
use: required
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (X.+)
Used by
Complex Type MoleculeType
Source
<xs:attribute name="speciesID" type="SpeciesIDType" use="required"/>