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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/1.0
Properties
attribute form default: unqualified
element form default: qualified
Element MoleculesType / Molecule
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id619 statesMolecules_xsd.tmp#id201 statesMolecules_xsd.tmp#id586 statesMolecules_xsd.tmp#id595 statesMolecules_xsd.tmp#id200
Type MoleculeType
Type hierarchy
Properties
content: complex
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , MolecularChemicalSpecies , BasisStates* , MolecularState*
Children BasisStates, 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/1.0
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#id216 statesMolecules_xsd.tmp#id249 statesMolecules_xsd.tmp#id546 statesMolecules_xsd.tmp#id566 statesMolecules_xsd.tmp#id585 statesMolecules_xsd.tmp#id202
Type MolecularChemicalSpeciesType
Properties
content: complex
Model OrdinaryStructuralFormula{0,1} , StoichiometricFormula , IonCharge{0,1} , ChemicalName{0,1} , IUPACName{0,1} , URLFigure{0,1} , InChI{0,1} , InChIKey , CASRegistryNumber{0,1} , CNPIGroup{0,1} , VAMDCSpeciesID{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, VAMDCSpeciesID
Instance
 
<MolecularChemicalSpecies>
  <OrdinaryStructuralFormula methodRef="">{0,1}</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>
  <VAMDCSpeciesID>{0,1}</VAMDCSpeciesID>
  <PartitionFunction methodRef="">{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/1.0
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
 
<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" minOccurs="0"/>
Element ReferencedTextType / Value
Namespace http://vamdc.org/xml/xsams/1.0
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/1.0
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/1.0
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/1.0
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/1.0
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/1.0
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/1.0
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/1.0
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/1.0
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/1.0
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 / VAMDCSpeciesID
Namespace http://vamdc.org/xml/xsams/1.0
Annotations
 
VAMDC species identifier, VAMDC-wide identifer from a central species database
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
 
<xs:element name="VAMDCSpeciesID" type="xs:string" minOccurs="0">
  <xs:annotation>
    <xs:documentation>VAMDC species identifier, VAMDC-wide identifer from a central species database</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularChemicalSpeciesType / PartitionFunction
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id218 statesMolecules_xsd.tmp#id240 statesMolecules_xsd.tmp#id241 statesMolecules_xsd.tmp#id217
Type PartitionFunctionType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , T , Q , NuclearSpinIsomer{0,1}
Children Comments, NuclearSpinIsomer, Q, SourceRef, T
Instance
 
<PartitionFunction methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</PartitionFunction>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
 
<xs:element name="PartitionFunction" type="PartitionFunctionType" minOccurs="0" maxOccurs="unbounded"/>
Element PartitionFunctionType / T
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id238 typesAttributes_xsd.tmp#id239 typesAttributes_xsd.tmp#id220 typesAttributes_xsd.tmp#id221 typesAttributes_xsd.tmp#id225 typesAttributes_xsd.tmp#id230 typesAttributes_xsd.tmp#id231 typesAttributes_xsd.tmp#id219
Type DataSeriesType
Type hierarchy
Properties
content: complex
minOccurs: 1
maxOccurs: 1
Model Comments{0,1} , SourceRef* , Description{0,1} , (DataList | LinearSequence | DataFile) , Accuracy*
Children Accuracy, Comments, DataFile, DataList, Description, LinearSequence, SourceRef
Instance
 
<T methodRef="" parameter="" units="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</T>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
parameter xs:string optional
units UnitsType optional
Source
 
<xs:element name="T" type="DataSeriesType" minOccurs="1" maxOccurs="1"/>
Element PartitionFunctionType / Q
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id238 typesAttributes_xsd.tmp#id239 typesAttributes_xsd.tmp#id220 typesAttributes_xsd.tmp#id221 typesAttributes_xsd.tmp#id225 typesAttributes_xsd.tmp#id230 typesAttributes_xsd.tmp#id231 typesAttributes_xsd.tmp#id219
Type DataSeriesType
Type hierarchy
Properties
content: complex
minOccurs: 1
maxOccurs: 1
Model Comments{0,1} , SourceRef* , Description{0,1} , (DataList | LinearSequence | DataFile) , Accuracy*
Children Accuracy, Comments, DataFile, DataList, Description, LinearSequence, SourceRef
Instance
 
<Q methodRef="" parameter="" units="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</Q>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
parameter xs:string optional
units UnitsType optional
Source
 
<xs:element name="Q" type="DataSeriesType" minOccurs="1" maxOccurs="1"/>
Element PartitionFunctionType / NuclearSpinIsomer
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id247 statesMolecules_xsd.tmp#id243 statesMolecules_xsd.tmp#id244 statesMolecules_xsd.tmp#id242
Type NuclearSpinIsomerType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Name , LowestRoVibSym{0,1}
Children Comments, LowestRoVibSym, Name, SourceRef
Instance
 
<NuclearSpinIsomer lowestEnergyStateRef="" methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</NuclearSpinIsomer>
Attributes
QName Type Fixed Default Use Annotation
lowestEnergyStateRef StateRefType required 
Reference to the state of this spin isomer having the lowest energy
methodRef MethodRefType optional
Source
 
<xs:element name="NuclearSpinIsomer" type="NuclearSpinIsomerType" minOccurs="0"/>
Element NuclearSpinIsomerType / Name
Namespace http://vamdc.org/xml/xsams/1.0
Annotations
 
Spin isomer conventional name, like 'ortho','para','meta','A','E'.
Diagram
Diagram
Type xs:string
Properties
content: simple
Source
 
<xs:element name="Name" type="xs:string">
  <xs:annotation>
    <xs:documentation>Spin isomer conventional name, like 'ortho','para','meta','A','E'.</xs:documentation>
  </xs:annotation>
</xs:element>
Element NuclearSpinIsomerType / LowestRoVibSym
Namespace http://vamdc.org/xml/xsams/1.0
Annotations
 
The symmetry species of the rovibronic wavefunction of the lowest state 
of the nuclear spin isomer
Diagram
Diagram statesMolecules_xsd.tmp#id246 statesMolecules_xsd.tmp#id245
Type SymmetryType
Properties
content: complex
minOccurs: 0
Attributes
QName Type Fixed Default Use Annotation
group optional 
A string identifying the group to which this symmetry label applies
Source
 
<xs:element name="LowestRoVibSym" type="SymmetryType" minOccurs="0">
  <xs:annotation>
    <xs:documentation>The symmetry species of the rovibronic wavefunction of the lowest state 
						of the nuclear spin isomer</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularChemicalSpeciesType / MoleculeStructure
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id545 schema_xsd.tmp#id251 schema_xsd.tmp#id369 statesMolecules_xsd.tmp#id250
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/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id565 statesMolecules_xsd.tmp#id548 statesMolecules_xsd.tmp#id547
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/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id561 statesMolecules_xsd.tmp#id562 statesMolecules_xsd.tmp#id563 statesMolecules_xsd.tmp#id550 statesMolecules_xsd.tmp#id551 statesMolecules_xsd.tmp#id552 statesMolecules_xsd.tmp#id549
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/1.0
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/1.0
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/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id560 typesAttributes_xsd.tmp#id554 typesAttributes_xsd.tmp#id553
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/1.0
Diagram
Diagram statesMolecules_xsd.tmp#id568 statesMolecules_xsd.tmp#id569 statesMolecules_xsd.tmp#id567
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/1.0
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/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id571 statesMolecules_xsd.tmp#id572 statesMolecules_xsd.tmp#id573 statesMolecules_xsd.tmp#id574 statesMolecules_xsd.tmp#id570
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/1.0
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/1.0
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/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id560 typesAttributes_xsd.tmp#id554 typesAttributes_xsd.tmp#id553
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/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id580 typesAttributes_xsd.tmp#id581 typesAttributes_xsd.tmp#id582 typesAttributes_xsd.tmp#id583 typesAttributes_xsd.tmp#id584 typesAttributes_xsd.tmp#id576 typesAttributes_xsd.tmp#id578 typesAttributes_xsd.tmp#id579 typesAttributes_xsd.tmp#id575
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/1.0
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
 
<xs:element name="Comment" type="xs:string" minOccurs="0"/>
Element MoleculeType / BasisStates
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id588 statesMolecules_xsd.tmp#id587
Type BasisStatesType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , BasisState+
Children BasisState, Comments, SourceRef
Instance
 
<BasisStates methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</BasisStates>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
 
<xs:element name="BasisStates" type="BasisStatesType" minOccurs="0" maxOccurs="unbounded"/>
Element BasisStatesType / BasisState
Namespace http://vamdc.org/xml/xsams/1.0
Annotations
 
A basis state's quantum numbers
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id593 statesMolecules_xsd.tmp#id590 statesMolecules_xsd.tmp#id589
Type BasisStateType
Type hierarchy
Properties
content: complex
minOccurs: 1
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , Case+
Children Case, Comments, SourceRef
Instance
 
<BasisState basisStateID="" methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</BasisState>
Attributes
QName Type Fixed Default Use Annotation
basisStateID BasisStateIDType required
methodRef MethodRefType optional
Source
 
<xs:element name="BasisState" type="BasisStateType" minOccurs="1" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>A basis state's quantum numbers</xs:documentation>
  </xs:annotation>
</xs:element>
Element BasisStateType / Case
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram commonTypes_xsd.tmp#id592 commonTypes_xsd.tmp#id591
Type BaseCase
Properties
content: complex
minOccurs: 1
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="1" maxOccurs="unbounded"/>
Element MoleculeType / MolecularState
Namespace http://vamdc.org/xml/xsams/1.0
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#id616 statesMolecules_xsd.tmp#id617 statesMolecules_xsd.tmp#id618 statesMolecules_xsd.tmp#id597 statesMolecules_xsd.tmp#id598 statesMolecules_xsd.tmp#id608 statesMolecules_xsd.tmp#id609 statesMolecules_xsd.tmp#id610 statesMolecules_xsd.tmp#id596
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 auxillary="false" fullyAssigned="" methodRef="" stateID="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</MolecularState>
Attributes
QName Type Fixed Default Use Annotation
auxillary xs:boolean false optional
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/1.0
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/1.0
Diagram
Diagram statesMolecules_xsd.tmp#id600 statesMolecules_xsd.tmp#id603 statesMolecules_xsd.tmp#id604 statesMolecules_xsd.tmp#id605 statesMolecules_xsd.tmp#id606 statesMolecules_xsd.tmp#id607 statesMolecules_xsd.tmp#id599
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 lowestEnergyStateRef="" methodRef="">{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/1.0
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#id602 statesMolecules_xsd.tmp#id601
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 StateRefType required 
Reference to the state defining zero point energy
methodRef MethodRefType optional
Source
 
<xs:element name="StateEnergy" type="StateEnergyType" minOccurs="0"/>
Element MolecularStateCharacterisationType / TotalStatisticalWeight
Namespace http://vamdc.org/xml/xsams/1.0
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/1.0
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/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id247 statesMolecules_xsd.tmp#id243 statesMolecules_xsd.tmp#id244 statesMolecules_xsd.tmp#id242
Type NuclearSpinIsomerType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Name , LowestRoVibSym{0,1}
Children Comments, LowestRoVibSym, Name, SourceRef
Instance
 
<NuclearSpinIsomer lowestEnergyStateRef="" methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</NuclearSpinIsomer>
Attributes
QName Type Fixed Default Use Annotation
lowestEnergyStateRef StateRefType required 
Reference to the state of this spin isomer having the lowest energy
methodRef MethodRefType optional
Source
 
<xs:element name="NuclearSpinIsomer" type="NuclearSpinIsomerType" minOccurs="0"/>
Element MolecularStateCharacterisationType / LifeTime
Namespace http://vamdc.org/xml/xsams/1.0
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/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id571 statesMolecules_xsd.tmp#id572 statesMolecules_xsd.tmp#id573 statesMolecules_xsd.tmp#id574 statesMolecules_xsd.tmp#id570
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/1.0
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/1.0
Annotations
 
Description of state using quantum numbers from one of defined cases
Diagram
Diagram commonTypes_xsd.tmp#id592 commonTypes_xsd.tmp#id591
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/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id612 statesMolecules_xsd.tmp#id611
Type StateExpansionType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , Coeff+
Children Coeff, 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 / Coeff
Namespace http://vamdc.org/xml/xsams/1.0
Annotations
 
The coefficient to a basis state
Diagram
Diagram statesMolecules_xsd.tmp#id614 statesMolecules_xsd.tmp#id613
Type StateCoeffType
Properties
content: complex
minOccurs: 1
maxOccurs: unbounded
Attributes
QName Type Fixed Default Use Annotation
basisStateRef BasisStateRefType optional 
Reference to the ID of this basis state
Source
 
<xs:element name="Coeff" type="StateCoeffType" minOccurs="1" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>The coefficient to a basis state</xs:documentation>
  </xs:annotation>
</xs:element>
Element Molecules
Namespace http://vamdc.org/xml/xsams/1.0
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/1.0
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/1.0
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#id619 statesMolecules_xsd.tmp#id201 statesMolecules_xsd.tmp#id586 statesMolecules_xsd.tmp#id595
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , MolecularChemicalSpecies , BasisStates* , MolecularState*
Children BasisStates, 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="BasisStates" type="BasisStatesType" minOccurs="0" maxOccurs="unbounded"/>
        <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/1.0
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#id216 statesMolecules_xsd.tmp#id249 statesMolecules_xsd.tmp#id546 statesMolecules_xsd.tmp#id566 statesMolecules_xsd.tmp#id585
Used by
Model OrdinaryStructuralFormula{0,1} , StoichiometricFormula , IonCharge{0,1} , ChemicalName{0,1} , IUPACName{0,1} , URLFigure{0,1} , InChI{0,1} , InChIKey , CASRegistryNumber{0,1} , CNPIGroup{0,1} , VAMDCSpeciesID{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, VAMDCSpeciesID
Source
 
<xs:complexType name="MolecularChemicalSpeciesType">
  <xs:annotation>
    <xs:documentation>
    </xs:documentation>
  </xs:annotation>
  <xs:sequence>
    <xs:element name="OrdinaryStructuralFormula" type="ReferencedTextType" minOccurs="0"/>
    <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="VAMDCSpeciesID" type="xs:string" minOccurs="0">
      <xs:annotation>
        <xs:documentation>VAMDC species identifier, VAMDC-wide identifer from a central species database</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/1.0
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 PartitionFunctionType
Namespace http://vamdc.org/xml/xsams/1.0
Annotations
 
The partition function as a function of temperature: Q(T), expressed as a pair of
DataSeries columns
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id218 statesMolecules_xsd.tmp#id240 statesMolecules_xsd.tmp#id241
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , T , Q , NuclearSpinIsomer{0,1}
Children Comments, NuclearSpinIsomer, Q, SourceRef, T
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
 
<xs:complexType name="PartitionFunctionType">
  <xs:annotation>
    <xs:documentation>The partition function as a function of temperature: Q(T), expressed as a pair of
			DataSeries columns</xs:documentation>
  </xs:annotation>
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="T" type="DataSeriesType" minOccurs="1" maxOccurs="1"/>
        <xs:element name="Q" type="DataSeriesType" minOccurs="1" maxOccurs="1"/>
        <xs:element name="NuclearSpinIsomer" type="NuclearSpinIsomerType" minOccurs="0"/>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type NuclearSpinIsomerType
Namespace http://vamdc.org/xml/xsams/1.0
Annotations
 
Description of nuclear spin isomer, either by name(ortho/para/meta) 
or by symmetry of the lowest rovibrational state
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id247 statesMolecules_xsd.tmp#id243 statesMolecules_xsd.tmp#id244
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Name , LowestRoVibSym{0,1}
Children Comments, LowestRoVibSym, Name, SourceRef
Attributes
QName Type Fixed Default Use Annotation
lowestEnergyStateRef StateRefType required 
Reference to the state of this spin isomer having the lowest energy
methodRef MethodRefType optional
Source
 
<xs:complexType name="NuclearSpinIsomerType">
  <xs:annotation>
    <xs:documentation>Description of nuclear spin isomer, either by name(ortho/para/meta) 
			or by symmetry of the lowest rovibrational state</xs:documentation>
  </xs:annotation>
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="Name" type="xs:string">
          <xs:annotation>
            <xs:documentation>Spin isomer conventional name, like 'ortho','para','meta','A','E'.</xs:documentation>
          </xs:annotation>
        </xs:element>
        <xs:element name="LowestRoVibSym" type="SymmetryType" minOccurs="0">
          <xs:annotation>
            <xs:documentation>The symmetry species of the rovibronic wavefunction of the lowest state 
						of the nuclear spin isomer</xs:documentation>
          </xs:annotation>
        </xs:element>
      </xs:sequence>
      <xs:attribute name="lowestEnergyStateRef" type="StateRefType" use="required">
        <xs:annotation>
          <xs:documentation>Reference to the state of this spin isomer having the lowest energy</xs:documentation>
        </xs:annotation>
      </xs:attribute>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type SymmetryType
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram statesMolecules_xsd.tmp#id246
Type extension of xs:string
Used by
Attributes
QName Type Fixed Default Use Annotation
group optional 
A string identifying the group to which this symmetry label applies
Source
 
<xs:complexType name="SymmetryType">
  <xs:simpleContent>
    <xs:extension base="xs:string">
      <xs:attribute name="group" use="optional">
        <xs:annotation>
          <xs:documentation>A string identifying the group to which this symmetry label applies</xs:documentation>
        </xs:annotation>
      </xs:attribute>
    </xs:extension>
  </xs:simpleContent>
</xs:complexType>
Complex Type MoleculeStructureType
Namespace http://vamdc.org/xml/xsams/1.0
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#id545 schema_xsd.tmp#id251 schema_xsd.tmp#id369
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/1.0
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#id565 statesMolecules_xsd.tmp#id548
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/1.0
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#id561 statesMolecules_xsd.tmp#id562 statesMolecules_xsd.tmp#id563 statesMolecules_xsd.tmp#id550 statesMolecules_xsd.tmp#id551 statesMolecules_xsd.tmp#id552
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/1.0
Diagram
Diagram statesMolecules_xsd.tmp#id568 statesMolecules_xsd.tmp#id569
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/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id571 statesMolecules_xsd.tmp#id572 statesMolecules_xsd.tmp#id573 statesMolecules_xsd.tmp#id574
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 BasisStatesType
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id588
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="BasisStatesType">
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="BasisState" type="BasisStateType" minOccurs="1" maxOccurs="unbounded">
          <xs:annotation>
            <xs:documentation>A basis state's quantum numbers</xs:documentation>
          </xs:annotation>
        </xs:element>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type BasisStateType
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id593 statesMolecules_xsd.tmp#id590
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Case+
Children Case, Comments, SourceRef
Attributes
QName Type Fixed Default Use Annotation
basisStateID BasisStateIDType required
methodRef MethodRefType optional
Source
 
<xs:complexType name="BasisStateType">
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="Case" type="cases:BaseCase" minOccurs="1" maxOccurs="unbounded"/>
      </xs:sequence>
      <xs:attribute name="basisStateID" type="BasisStateIDType" use="required"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type MolecularStateType
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id616 statesMolecules_xsd.tmp#id617 statesMolecules_xsd.tmp#id618 statesMolecules_xsd.tmp#id597 statesMolecules_xsd.tmp#id598 statesMolecules_xsd.tmp#id608 statesMolecules_xsd.tmp#id609 statesMolecules_xsd.tmp#id610
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
auxillary xs:boolean false optional
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:attribute name="auxillary" type="xs:boolean" use="optional" default="false"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type MolecularStateCharacterisationType
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram statesMolecules_xsd.tmp#id600 statesMolecules_xsd.tmp#id603 statesMolecules_xsd.tmp#id604 statesMolecules_xsd.tmp#id605 statesMolecules_xsd.tmp#id606 statesMolecules_xsd.tmp#id607
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="NuclearSpinIsomerType" 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/1.0
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#id602
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 StateRefType required 
Reference to the state defining zero point energy
methodRef MethodRefType optional
Source
 
<xs:complexType name="StateEnergyType">
  <xs:complexContent>
    <xs:extension base="DataType">
      <xs:attribute name="energyOrigin" type="StateRefType" use="required">
        <xs:annotation>
          <xs:documentation>Reference to the state defining zero point energy</xs:documentation>
        </xs:annotation>
      </xs:attribute>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type StateExpansionType
Namespace http://vamdc.org/xml/xsams/1.0
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id612
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Coeff+
Children Coeff, 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="Coeff" type="StateCoeffType" minOccurs="1" maxOccurs="unbounded">
          <xs:annotation>
            <xs:documentation>The coefficient to a basis state</xs:documentation>
          </xs:annotation>
        </xs:element>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type StateCoeffType
Namespace http://vamdc.org/xml/xsams/1.0
Annotations
 
Coefficient for this basis state
Diagram
Diagram statesMolecules_xsd.tmp#id614
Type extension of xs:double
Used by
Attributes
QName Type Fixed Default Use Annotation
basisStateRef BasisStateRefType optional 
Reference to the ID of this basis state
Source
 
<xs:complexType name="StateCoeffType">
  <xs:annotation>
    <xs:documentation>Coefficient for this basis state</xs:documentation>
  </xs:annotation>
  <xs:simpleContent>
    <xs:extension base="xs:double">
      <xs:attribute name="basisStateRef" type="BasisStateRefType">
        <xs:annotation>
          <xs:documentation>Reference to the ID of this basis state</xs:documentation>
        </xs:annotation>
      </xs:attribute>
    </xs:extension>
  </xs:simpleContent>
</xs:complexType>
Attribute SymmetryType / @group
Namespace No namespace
Annotations
 
A string identifying the group to which this symmetry label applies
Properties
use: optional
Used by
Complex Type SymmetryType
Source
 
<xs:attribute name="group" use="optional">
  <xs:annotation>
    <xs:documentation>A string identifying the group to which this symmetry label applies</xs:documentation>
  </xs:annotation>
</xs:attribute>
Attribute NuclearSpinIsomerType / @lowestEnergyStateRef
Namespace No namespace
Annotations
 
Reference to the state of this spin isomer having the lowest energy
Type StateRefType
Properties
use: required
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (S.+)
Used by
Complex Type NuclearSpinIsomerType
Source
 
<xs:attribute name="lowestEnergyStateRef" type="StateRefType" use="required">
  <xs:annotation>
    <xs:documentation>Reference to the state of this spin isomer having the lowest energy</xs:documentation>
  </xs:annotation>
</xs:attribute>
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 BasisStateType / @basisStateID
Namespace No namespace
Type BasisStateIDType
Properties
use: required
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (SB.+)
Used by
Complex Type BasisStateType
Source
 
<xs:attribute name="basisStateID" type="BasisStateIDType" use="required"/>
Attribute StateEnergyType / @energyOrigin
Namespace No namespace
Annotations
 
Reference to the state defining zero point energy
Type StateRefType
Properties
use: required
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (S.+)
Used by
Complex Type StateEnergyType
Source
 
<xs:attribute name="energyOrigin" type="StateRefType" use="required">
  <xs:annotation>
    <xs:documentation>Reference to the state defining zero point energy</xs:documentation>
  </xs:annotation>
</xs:attribute>
Attribute StateCoeffType / @basisStateRef
Namespace No namespace
Annotations
 
Reference to the ID of this basis state
Type BasisStateRefType
Properties
content: simple
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (SB.+)
Used by
Complex Type StateCoeffType
Source
 
<xs:attribute name="basisStateRef" type="BasisStateRefType">
  <xs:annotation>
    <xs:documentation>Reference to the ID of 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 MolecularStateType / @auxillary
Namespace No namespace
Type xs:boolean
Properties
use: optional
default: false
Used by
Complex Type MolecularStateType
Source
 
<xs:attribute name="auxillary" type="xs:boolean" use="optional" default="false"/>
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"/>
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