OVERVIEW
Tree Structure
- Root element: cml (Attributes: convention, dictRef, fileId, id, title, version)
- Element: abundance (Attributes: convention, dictRef, id, max, min, title, units)
- Element: action (Attributes: convention, count, dictRef, duration, end, endCondition, id, order, ref, start, startCondition, title, type, units) ...
- Element: actionList (Attributes: convention, count, dictRef, duration, end, endCondition, id, order, start, startCondition, title, type, units) ...
- Element: amount (Attributes: convention, dictRef, id, title, units)
- Element: angle (Attributes: atomRefs3, convention, dictRef, errorBasis, errorValue, id, max, min, ref, title, units)
- Element: array (Attributes: constantToSI, convention, dataType, delimiter, dictRef, end, errorBasis, errorValueArray, id, maxValueArray, minValueArray, multiplierToSI, ref, size, start, title, unitType, units)
- Element: arrayList (Attributes: convention, dictRef, id, shape, title) ...
- Element: atom (Attributes: convention, count, dictRef, elementType, formalCharge, hydrogenCount, id, isotopeListRef, isotopeNumber, isotopeRef, occupancy, pointGroupMultiplicity, ref, role, spaceGroupMultiplicity, spinMultiplicity, title, x2, x3, xFract, y2, y3, yFract, z3, zFract) ...
- Element: atomArray (Attributes: atomID, convention, count, dictRef, elementType, formalCharge, hydrogenCount, id, occupancy, ref, title, x2, x3, xFract, y2, y3, yFract, z3, zFract) ...
- Element: atomParity (Attributes: atomRefs4, convention, dictRef, id, title)
- Element: atomSet (Attributes: convention, dictRef, id, size, title)
- Element: atomType (Attributes: atomRef, convention, dictRef, id, name, ref, title) ...
- Element: atomTypeList (Attributes: convention, dictRef, id, ref, title) ...
- Element: atomicBasisFunction (Attributes: atomRef, convention, dictRef, id, l, lm, m, n, symbol, title) ...
- Element: band (Attributes: convention, dictRef, id, kpointRef, label, title, weight) ...
- Element: bandList (Attributes: convention, dictRef, id, title) ...
- Element: basisSet (Attributes: convention, dictRef, id, ref, role, title) ...
- Element: bond (Attributes: atomRefs, atomRefs2, bondRefs, convention, dictRef, id, order, ref, title) ...
- Element: bondArray (Attributes: atomRef1, atomRef2, bondID, convention, dictRef, id, order, title) ...
- Element: bondSet (Attributes: convention, dictRef, id, size, title)
- Element: bondStereo (Attributes: atomRefArray, atomRefs2, atomRefs4, convention, conventionValue, dictRef, id, title)
- Element: bondType (Attributes: convention, dictRef, id, name, ref, title) ...
- Element: bondTypeList (Attributes: convention, dictRef, id, ref, title) ...
- Element: cellParameter (Attributes: convention, dictRef, error, id, title, type, units)
- Element: cml (Attributes: convention, dictRef, fileId, id, title, version) ...
- Element: conditionList (Attributes: convention, dictRef, id, ref, role, title) ...
- Element: crystal (Attributes: convention, dictRef, id, title, z) ...
- Element: definition ...
- Element: description (Attributes: convention, dictRef, id, objectClass, title) ...
- Element: dictionary (Attributes: convention, dictRef, dictionaryPrefix, href, id, namespace, title) ...
- Element: dimension (Attributes: dimensionBasis, id, name, power, preserve, unitType) ...
- Element: documentation (Attributes: id, title) ...
- Element: eigen (Attributes: convention, dictRef, id, orientation, title, type, units) ...
- Element: electron (Attributes: atomRef, atomRefs, bondRef, bondRefs, convention, count, dictRef, id, ref, title) ...
- Element: entry (Attributes: columns, convention, dataType, fractionDigits, id, length, maxExclusive, maxInclusive, maxLength, minExclusive, minInclusive, minLength, pattern, rows, term, title, totalDigits, unitType, units) ...
- Element: formula (Attributes: concise, convention, count, dictRef, formalCharge, id, inline, title) ...
- Element: fragment (Attributes: convention, countExpression, dictRef, id, ref, role, title) ...
- Element: fragmentList (Attributes: convention, dictRef, id, ref, role, title) ...
- Element: gradient (Attributes: convention, dictRef, id, title) ...
- Element: identifier (Attributes: convention, dictRef, id, tautomeric, title, value, version) ...
- Element: isotope (Attributes: convention, dictRef, elementType, id, number, ref, spin, title) ...
- Element: isotopeList (Attributes: convention, dictRef, id, ref, title) ...
- Element: join (Attributes: atomRefs2, convention, dictRef, id, moleculeRefs2, order, ref, title) ...
- Element: kpoint (Attributes: convention, dictRef, id, label, title, weight)
- Element: kpointList (Attributes: convention, dictRef, id, title) ...
- Element: label (Attributes: dictRef, id, objectClass, value) ...
- Element: lattice (Attributes: convention, dictRef, id, latticeType, spaceType, title) ...
- Element: latticeVector (Attributes: convention, dictRef, id, periodic, title, units)
- Element: length (Attributes: atomRefs2, convention, dictRef, errorBasis, errorValue, id, max, min, ref, title, units)
- Element: line3 (Attributes: convention, dictRef, id, point3, title, units, vector3) ...
- Element: link (Attributes: convention, dictRef, from, fromContext, fromSet, fromType, href, id, linkType, ref, role, title, to, toContext, toSet, toType) ...
- Element: list (Attributes: convention, dictRef, id, title, type) ...
- Element: map (Attributes: convention, dictRef, fromContext, fromType, id, ref, role, title, toContext, toType) ...
- Element: matrix (Attributes: columns, convention, dataType, delimiter, dictRef, errorBasis, errorValueArray, id, matrixType, maxValueArray, minValueArray, rows, title, units)
- Element: mechanism (Attributes: convention, dictRef, id, title) ...
- Element: mechanismComponent (Attributes: convention, dictRef, id, title) ...
- Element: metadata (Attributes: content, convention, dictRef, id, name, title)
- Element: metadataList (Attributes: convention, dictRef, id, name, role, title) ...
- Element: module (Attributes: convention, dictRef, id, role, serial, title) ...
- Element: molecule (Attributes: chirality, convention, count, dictRef, formalCharge, formula, id, idgen, process, ref, role, spinMultiplicity, symmetryOriented, title) ...
- Element: moleculeList (Attributes: convention, dictRef, id, ref, title) ...
- Element: name (Attributes: convention, dictRef, id)
- Element: object (Attributes: convention, count, dictRef, id, name, title, type) ...
- Element: observation (Attributes: convention, count, dictRef, id, title, type) ...
- Element: parameter (Attributes: constraint, convention, dictRef, id, name, ref, role, title, value) ...
- Element: parameterList (Attributes: convention, dictRef, id, ref, role, title) ...
- Element: particle (Attributes: convention, dictRef, id, title, type, x3, y3, z3) ...
- Element: peak (Attributes: atomRefs, bondRefs, convention, dictRef, id, integral, moleculeRefs, peakHeight, peakMultiplicity, peakShape, peakUnits, ref, title, xMax, xMin, xUnits, xValue, xWidth, yMax, yMin, yUnits, yValue, yWidth) ...
- Element: peakGroup (Attributes: atomRefs, bondRefs, convention, dictRef, id, integral, moleculeRefs, peakHeight, peakMultiplicity, peakShape, peakUnits, ref, title, xMax, xMin, xUnits, xValue, xWidth, yMax, yMin, yUnits, yValue, yWidth) ...
- Element: peakList (Attributes: convention, dictRef, id, ref, title) ...
- Element: peakStructure (Attributes: atomRefs, bondRefs, convention, dictRef, id, peakMultiplicity, peakShape, ref, title, type, units, value) ...
- Element: plane3 (Attributes: convention, dictRef, id, title, units)
- Element: point3 (Attributes: convention, dictRef, id, title, units)
- Element: potential (Attributes: convention, dictRef, form, id, title) ...
- Element: potentialForm (Attributes: convention, dictRef, id, name, title) ...
- Element: potentialList (Attributes: convention, dictRef, id, title) ...
- Element: product (Attributes: convention, count, dictRef, id, ref, role, state, title) ...
- Element: productList (Attributes: convention, count, dictRef, id, ref, role, title) ...
- Element: property (Attributes: convention, dictRef, id, ref, role, state, title) ...
- Element: propertyList (Attributes: convention, dictRef, id, ref, role, title) ...
- Element: reactant (Attributes: convention, count, dictRef, id, ref, role, state, title) ...
- Element: reactantList (Attributes: convention, count, dictRef, id, ref, role, title) ...
- Element: reaction (Attributes: atomMap, bondMap, convention, dictRef, electronMap, format, id, ref, role, state, title, type, yield) ...
- Element: reactionList (Attributes: convention, dictRef, id, name, ref, title) ...
- Element: reactionScheme (Attributes: convention, dictRef, format, id, ref, role, state, title, type) ...
- Element: reactionStep (Attributes: convention, dictRef, id, ratio, ref, title, yield) ...
- Element: reactionStepList (Attributes: convention, dictRef, format, id, ref, title, type) ...
- Element: reactiveCentre (Attributes: convention, dictRef, id, title) ...
- Element: region (Attributes: atomSetRef, box3, convention, dictRef, id, regionRefs, sphere3, title) ...
- Element: sample (Attributes: convention, dictRef, id, ref, state, title) ...
- Element: scalar (Attributes: constantToSI, convention, dataType, dictRef, errorBasis, errorValue, id, max, min, multiplierToSI, ref, title, unitType, units)
- Element: spectator (Attributes: convention, dictRef, id, role, title) ...
- Element: spectatorList (Attributes: convention, dictRef, id, title) ...
- Element: spectrum (Attributes: convention, dictRef, format, ft, id, measurement, moleculeRef, ref, state, title, type) ...
- Element: spectrumData (Attributes: convention, dictRef, id, ref, title) ...
- Element: spectrumList (Attributes: convention, dictRef, id, moleculeRef, ref, title) ...
- Element: sphere3 (Attributes: convention, dictRef, id, title, units)
- Element: stmml (Attributes: convention, dictRef, id, title) ...
- Element: substance (Attributes: convention, count, dictRef, id, ref, role, state, title, type) ...
- Element: substanceList (Attributes: convention, dictRef, id, ref, role, title, type) ...
- Element: symmetry (Attributes: convention, dictRef, id, irreducibleRepresentation, number, pointGroup, spaceGroup, title) ...
- Element: system (Attributes: convention, dictRef, dimensionality, id, periodicity, title) ...
- Element: table (Attributes: columns, convention, dictRef, id, rows, tableType, title, units) ...
- Element: tableCell (Attributes: convention, dictRef, id, title) ...
- Element: tableContent (Attributes: convention, delimiter, dictRef, id, title)
- Element: tableHeader (Attributes: convention, dictRef, id, title) ...
- Element: tableHeaderCell (Attributes: constantToSI, convention, dataType, dictRef, id, multiplierToSI, title, unitType, units) ...
- Element: tableRow (Attributes: convention, dictRef, id, title) ...
- Element: tableRowList (Attributes: convention, dictRef, id, title) ...
- Element: torsion (Attributes: atomRefs4, convention, dictRef, errorBasis, errorValue, id, max, min, ref, title, units)
- Element: transform3 (Attributes: convention, dictRef, id, title)
- Element: transitionState (Attributes: convention, dictRef, id, title) ...
- Element: unit (Attributes: constantToSI, id, isSI, multiplierToData, multiplierToSI, name, parentSI, power, symbol, title, unitType, units) ...
- Element: unitList (Attributes: convention, dictRef, dictionaryPrefix, href, id, namespace, siNamespace, title) ...
- Element: unitType (Attributes: abbreviation, id, name, parentSI, preserve, symbol, title) ...
- Element: unitTypeList (Attributes: convention, dictRef, dictionaryPrefix, href, id, namespace, siNamespace, title) ...
- Element: vector3 (Attributes: convention, dictRef, id, title, units)
- Element: xaxis (Attributes: constantToData, convention, dictRef, id, multiplierToData, ref, title) ...
- Element: yaxis (Attributes: constantToData, convention, dictRef, id, multiplierToData, ref, title) ...
- Element: zMatrix (Attributes: convention, dictRef, id, title) ...
DETAILS
Attributes
atomRefGroup
- Type: attribute
- Parents: NONE
atomRefs3
- Type: attribute
- Parents: angle
atomSetRef
- Type: attribute
- Parents: region
box3
- Type: attribute
- Parents: region
convention
- Type: attribute
- Parents: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, description, dictionary, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unitList, unitTypeList, vector3, xaxis, yaxis, zMatrix
count
- Type: attribute
- Parents: action, actionList, atom, atomArray, electron, formula, molecule, object, observation, product, productList, reactant, reactantList, substance
dictRef
- Type: attribute
- Parents: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, description, dictionary, eigen, electron, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unitList, unitTypeList, vector3, xaxis, yaxis, zMatrix
dimensionality
- Type: attribute
- Parents: system
fileId
- Type: attribute
- Parents: cml
fractionDigits
- Type: attribute
- Parents: entry
from
- Type: attribute
- Parents: link
fromSet
- Type: attribute
- Parents: link
id
- Type: attribute
- Parents: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
inherit
- Type: attribute
- Parents: NONE
irreducibleRepresentation
isotopeListRef
- Type: attribute
- Parents: atom
isotopeNumber
- Type: attribute
- Parents: atom
isotopeRef
- Type: attribute
- Parents: atom
isSI
- Type: attribute
- Parents: unit
kpoint
- Type: attribute
- Parents: NONE
kpointRef
- Type: attribute
- Parents: band
length
- Type: attribute
- Parents: entry
linkType
- Type: attribute
- Parents: link
matrixType
- Type: attribute
- Parents: matrix
maxExclusive
- Type: attribute
- Parents: entry
maxInclusive
- Type: attribute
- Parents: entry
maxLength
- Type: attribute
- Parents: entry
minExclusive
- Type: attribute
- Parents: entry
minInclusive
- Type: attribute
- Parents: entry
minLength
- Type: attribute
- Parents: entry
moleculeRefs2
- Type: attribute
- Parents: join
name
- Type: attribute
- Parents: atomType, bondType, dimension, metadata, metadataList, object, parameter, potentialForm, reactionList, unit, unitType
orientation
- Type: attribute
- Parents: eigen
pattern
- Type: attribute
- Parents: entry
periodicity
- Type: attribute
- Parents: system
point3
- Type: attribute
- Parents: line3
pointGroupMultiplicity
- Type: attribute
- Parents: atom
recommendedUnits
- Type: attribute
- Parents: NONE
ref
- Type: attribute
- Parents: action, angle, array, atom, atomArray, atomType, atomTypeList, basisSet, bond, bondType, bondTypeList, conditionList, electron, fragment, fragmentList, isotope, isotopeList, join, length, link, map, molecule, moleculeList, parameter, parameterList, peak, peakGroup, peakList, peakStructure, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, sample, scalar, spectrum, spectrumData, spectrumList, substance, substanceList, torsion, xaxis, yaxis
regionRefs
- Type: attribute
- Parents: region
role
- Type: attribute
- Parents: atom, basisSet, conditionList, fragment, fragmentList, link, map, metadataList, module, molecule, parameter, parameterList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionScheme, spectator, substance, substanceList
scheme
- Type: attribute
- Parents: NONE
serial
- Type: attribute
- Parents: module
siNamespaceArray
- Type: attribute
- Parents: NONE
spaceGroupMultiplicity
- Type: attribute
- Parents: atom
sphere3
- Type: attribute
- Parents: region
tableType
- Type: attribute
- Parents: table
term
- Type: attribute
- Parents: entry
title
- Type: attribute
- Parents: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, description, dictionary, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
to
- Type: attribute
- Parents: link
toSet
- Type: attribute
- Parents: link
totalDigits
- Type: attribute
- Parents: entry
type
- Type: attribute
- Parents: action, actionList, cellParameter, eigen, list, object, observation, particle, peakStructure, reaction, reactionScheme, reactionStepList, spectrum, substance, substanceList
units
- Type: attribute
- Parents: abundance, action, actionList, amount, angle, array, cellParameter, eigen, entry, latticeVector, length, line3, matrix, peakStructure, plane3, point3, scalar, sphere3, table, tableHeaderCell, torsion, unit, vector3
vector3
- Type: attribute
- Parents: line3
Elements
abundance
- Type: element
- Attributes: convention, dictRef, id, max, min, title, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
action
- Type: element
- Attributes: convention, count, dictRef, duration, end, endCondition, id, order, ref, start, startCondition, title, type, units
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
actionList
- Type: element
- Attributes: convention, count, dictRef, duration, end, endCondition, id, order, start, startCondition, title, type, units
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
amount
- Type: element
- Attributes: convention, dictRef, id, title, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
angle
- Type: element
- Attributes: atomRefs3, convention, dictRef, errorBasis, errorValue, id, max, min, ref, title, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
array
- Type: element
- Attributes: constantToSI, convention, dataType, delimiter, dictRef, end, errorBasis, errorValueArray, id, maxValueArray, minValueArray, multiplierToSI, ref, size, start, title, unitType, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
arrayList
- Type: element
- Attributes: convention, dictRef, id, shape, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
atom
- Type: element
- Attributes: convention, count, dictRef, elementType, formalCharge, hydrogenCount, id, isotopeListRef, isotopeNumber, isotopeRef, occupancy, pointGroupMultiplicity, ref, role, spaceGroupMultiplicity, spinMultiplicity, title, x2, x3, xFract, y2, y3, yFract, z3, zFract
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
atomArray
- Type: element
- Attributes: atomID, convention, count, dictRef, elementType, formalCharge, hydrogenCount, id, occupancy, ref, title, x2, x3, xFract, y2, y3, yFract, z3, zFract
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
atomicBasisFunction
- Type: element
- Attributes: atomRef, convention, dictRef, id, l, lm, m, n, symbol, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
atomParity
- Type: element
- Attributes: atomRefs4, convention, dictRef, id, title
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
atomSet
- Type: element
- Attributes: convention, dictRef, id, size, title
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
atomType
- Type: element
- Attributes: atomRef, convention, dictRef, id, name, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
atomTypeList
- Type: element
- Attributes: convention, dictRef, id, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
band
- Type: element
- Attributes: convention, dictRef, id, kpointRef, label, title, weight
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
bandList
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
basisSet
- Type: element
- Attributes: convention, dictRef, id, ref, role, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
bond
- Type: element
- Attributes: atomRefs, atomRefs2, bondRefs, convention, dictRef, id, order, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
bondArray
- Type: element
- Attributes: atomRef1, atomRef2, bondID, convention, dictRef, id, order, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
bondSet
- Type: element
- Attributes: convention, dictRef, id, size, title
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
bondStereo
- Type: element
- Attributes: atomRefArray, atomRefs2, atomRefs4, convention, conventionValue, dictRef, id, title
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
bondType
- Type: element
- Attributes: convention, dictRef, id, name, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
bondTypeList
- Type: element
- Attributes: convention, dictRef, id, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
cellParameter
- Type: element
- Attributes: convention, dictRef, error, id, title, type, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
cml
- Type: element
- Attributes: convention, dictRef, fileId, id, title, version
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
conditionList
- Type: element
- Attributes: convention, dictRef, id, ref, role, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
crystal
- Type: element
- Attributes: convention, dictRef, id, title, z
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
definition
- Type: element
- Attributes: NONE
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
description
- Type: element
- Attributes: convention, dictRef, id, objectClass, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
dictionary
- Type: element
- Attributes: convention, dictRef, dictionaryPrefix, href, id, namespace, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
dimension
- Type: element
- Attributes: dimensionBasis, id, name, power, preserve, unitType
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
documentation
- Type: element
- Attributes: id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
eigen
- Type: element
- Attributes: convention, dictRef, id, orientation, title, type, units
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
electron
- Type: element
- Attributes: atomRef, atomRefs, bondRef, bondRefs, convention, count, dictRef, id, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
entry
- Type: element
- Attributes: columns, convention, dataType, fractionDigits, id, length, maxExclusive, maxInclusive, maxLength, minExclusive, minInclusive, minLength, pattern, rows, term, title, totalDigits, unitType, units
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
- Type: element
- Attributes: concise, convention, count, dictRef, formalCharge, id, inline, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
fragment
- Type: element
- Attributes: convention, countExpression, dictRef, id, ref, role, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
fragmentList
- Type: element
- Attributes: convention, dictRef, id, ref, role, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
gradient
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
identifier
- Type: element
- Attributes: convention, dictRef, id, tautomeric, title, value, version
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
isotope
- Type: element
- Attributes: convention, dictRef, elementType, id, number, ref, spin, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
isotopeList
- Type: element
- Attributes: convention, dictRef, id, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
join
- Type: element
- Attributes: atomRefs2, convention, dictRef, id, moleculeRefs2, order, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
kpoint
- Type: element
- Attributes: convention, dictRef, id, label, title, weight
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
kpointList
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
label
- Type: element
- Attributes: dictRef, id, objectClass, value
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
lattice
- Type: element
- Attributes: convention, dictRef, id, latticeType, spaceType, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
latticeVector
- Type: element
- Attributes: convention, dictRef, id, periodic, title, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
length
- Type: element
- Attributes: atomRefs2, convention, dictRef, errorBasis, errorValue, id, max, min, ref, title, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
line3
- Type: element
- Attributes: convention, dictRef, id, point3, title, units, vector3
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
link
- Type: element
- Attributes: convention, dictRef, from, fromContext, fromSet, fromType, href, id, linkType, ref, role, title, to, toContext, toSet, toType
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
list
- Type: element
- Attributes: convention, dictRef, id, title, type
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
map
- Type: element
- Attributes: convention, dictRef, fromContext, fromType, id, ref, role, title, toContext, toType
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
matrix
- Type: element
- Attributes: columns, convention, dataType, delimiter, dictRef, errorBasis, errorValueArray, id, matrixType, maxValueArray, minValueArray, rows, title, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
mechanism
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
mechanismComponent
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
- Type: element
- Attributes: content, convention, dictRef, id, name, title
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
- Type: element
- Attributes: convention, dictRef, id, name, role, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
module
- Type: element
- Attributes: convention, dictRef, id, role, serial, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
molecule
- Type: element
- Attributes: chirality, convention, count, dictRef, formalCharge, formula, id, idgen, process, ref, role, spinMultiplicity, symmetryOriented, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
moleculeList
- Type: element
- Attributes: convention, dictRef, id, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
name
- Type: element
- Attributes: convention, dictRef, id
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
object
- Type: element
- Attributes: convention, count, dictRef, id, name, title, type
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
observation
- Type: element
- Attributes: convention, count, dictRef, id, title, type
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
parameter
- Type: element
- Attributes: constraint, convention, dictRef, id, name, ref, role, title, value
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
parameterList
- Type: element
- Attributes: convention, dictRef, id, ref, role, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
particle
- Type: element
- Attributes: convention, dictRef, id, title, type, x3, y3, z3
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
peak
- Type: element
- Attributes: atomRefs, bondRefs, convention, dictRef, id, integral, moleculeRefs, peakHeight, peakMultiplicity, peakShape, peakUnits, ref, title, xMax, xMin, xUnits, xValue, xWidth, yMax, yMin, yUnits, yValue, yWidth
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
peakGroup
- Type: element
- Attributes: atomRefs, bondRefs, convention, dictRef, id, integral, moleculeRefs, peakHeight, peakMultiplicity, peakShape, peakUnits, ref, title, xMax, xMin, xUnits, xValue, xWidth, yMax, yMin, yUnits, yValue, yWidth
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
peakList
- Type: element
- Attributes: convention, dictRef, id, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
peakStructure
- Type: element
- Attributes: atomRefs, bondRefs, convention, dictRef, id, peakMultiplicity, peakShape, ref, title, type, units, value
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
plane3
- Type: element
- Attributes: convention, dictRef, id, title, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
point3
- Type: element
- Attributes: convention, dictRef, id, title, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
potential
- Type: element
- Attributes: convention, dictRef, form, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
- Type: element
- Attributes: convention, dictRef, id, name, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
potentialList
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
product
- Type: element
- Attributes: convention, count, dictRef, id, ref, role, state, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
productList
- Type: element
- Attributes: convention, count, dictRef, id, ref, role, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
property
- Type: element
- Attributes: convention, dictRef, id, ref, role, state, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
propertyList
- Type: element
- Attributes: convention, dictRef, id, ref, role, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
reactant
- Type: element
- Attributes: convention, count, dictRef, id, ref, role, state, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
reactantList
- Type: element
- Attributes: convention, count, dictRef, id, ref, role, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
reaction
- Type: element
- Attributes: atomMap, bondMap, convention, dictRef, electronMap, format, id, ref, role, state, title, type, yield
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
reactionList
- Type: element
- Attributes: convention, dictRef, id, name, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
reactionScheme
- Type: element
- Attributes: convention, dictRef, format, id, ref, role, state, title, type
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
reactionStep
- Type: element
- Attributes: convention, dictRef, id, ratio, ref, title, yield
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
reactionStepList
- Type: element
- Attributes: convention, dictRef, format, id, ref, title, type
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
reactiveCentre
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
region
- Type: element
- Attributes: atomSetRef, box3, convention, dictRef, id, regionRefs, sphere3, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
sample
- Type: element
- Attributes: convention, dictRef, id, ref, state, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
scalar
- Type: element
- Attributes: constantToSI, convention, dataType, dictRef, errorBasis, errorValue, id, max, min, multiplierToSI, ref, title, unitType, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
spectator
- Type: element
- Attributes: convention, dictRef, id, role, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
spectatorList
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
spectrum
- Type: element
- Attributes: convention, dictRef, format, ft, id, measurement, moleculeRef, ref, state, title, type
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
spectrumData
- Type: element
- Attributes: convention, dictRef, id, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
spectrumList
- Type: element
- Attributes: convention, dictRef, id, moleculeRef, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
sphere3
- Type: element
- Attributes: convention, dictRef, id, title, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
stmml
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
substance
- Type: element
- Attributes: convention, count, dictRef, id, ref, role, state, title, type
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
substanceList
- Type: element
- Attributes: convention, dictRef, id, ref, role, title, type
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
symmetry
- Type: element
- Attributes: convention, dictRef, id, irreducibleRepresentation, number, pointGroup, spaceGroup, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
system
- Type: element
- Attributes: convention, dictRef, dimensionality, id, periodicity, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
table
- Type: element
- Attributes: columns, convention, dictRef, id, rows, tableType, title, units
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
tableCell
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
tableContent
- Type: element
- Attributes: convention, delimiter, dictRef, id, title
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
- Type: element
- Attributes: constantToSI, convention, dataType, dictRef, id, multiplierToSI, title, unitType, units
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
tableRow
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
tableRowList
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
torsion
- Type: element
- Attributes: atomRefs4, convention, dictRef, errorBasis, errorValue, id, max, min, ref, title, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
- Type: element
- Attributes: convention, dictRef, id, title
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
transitionState
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
unit
- Type: element
- Attributes: constantToSI, id, isSI, multiplierToData, multiplierToSI, name, parentSI, power, symbol, title, unitType, units
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
unitList
- Type: element
- Attributes: convention, dictRef, dictionaryPrefix, href, id, namespace, siNamespace, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
unitType
- Type: element
- Attributes: abbreviation, id, name, parentSI, preserve, symbol, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
unitTypeList
- Type: element
- Attributes: convention, dictRef, dictionaryPrefix, href, id, namespace, siNamespace, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
vector3
- Type: element
- Attributes: convention, dictRef, id, title, units
- Children: NONE
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
xaxis
- Type: element
- Attributes: constantToData, convention, dictRef, id, multiplierToData, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
yaxis
- Type: element
- Attributes: constantToData, convention, dictRef, id, multiplierToData, ref, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
zMatrix
- Type: element
- Attributes: convention, dictRef, id, title
- Children: abundance, action, actionList, amount, angle, array, arrayList, atom, atomArray, atomParity, atomSet, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondSet, bondStereo, bondType, bondTypeList, cellParameter, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpoint, kpointList, label, lattice, latticeVector, length, line3, link, list, map, matrix, mechanism, mechanismComponent, metadata, metadataList, module, molecule, moleculeList, name, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, plane3, point3, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, scalar, spectator, spectatorList, spectrum, spectrumData, spectrumList, sphere3, stmml, substance, substanceList, symmetry, system, table, tableCell, tableContent, tableHeader, tableHeaderCell, tableRow, tableRowList, torsion, transform3, transitionState, unit, unitList, unitType, unitTypeList, vector3, xaxis, yaxis, zMatrix
- Parents: action, actionList, arrayList, atom, atomArray, atomType, atomTypeList, atomicBasisFunction, band, bandList, basisSet, bond, bondArray, bondType, bondTypeList, cml, conditionList, crystal, definition, description, dictionary, dimension, documentation, eigen, electron, entry, formula, fragment, fragmentList, gradient, identifier, isotope, isotopeList, join, kpointList, label, lattice, line3, link, list, map, mechanism, mechanismComponent, metadataList, module, molecule, moleculeList, object, observation, parameter, parameterList, particle, peak, peakGroup, peakList, peakStructure, potential, potentialForm, potentialList, product, productList, property, propertyList, reactant, reactantList, reaction, reactionList, reactionScheme, reactionStep, reactionStepList, reactiveCentre, region, sample, spectator, spectatorList, spectrum, spectrumData, spectrumList, stmml, substance, substanceList, symmetry, system, table, tableCell, tableHeader, tableHeaderCell, tableRow, tableRowList, transitionState, unit, unitList, unitType, unitTypeList, xaxis, yaxis, zMatrix
Types
actionOrderType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: order
- Usages in elements: NONE
angleUnitsType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: units
- Usages in elements: NONE
atomIDType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: atomRefGroup
- Usages in elements: NONE
atomRefs2Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: atomRefs2
- Usages in elements: NONE
atomRefs3Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: atomRefs3
- Usages in elements: NONE
atomRefs4Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: atomRefs4
- Usages in elements: NONE
atomRefType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: atomRef
- Usages in elements: NONE
bondRefArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: bondID, bondRefs
- Usages in elements: NONE
bondRefType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: bondRef
- Usages in elements: NONE
box3Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: box3
- Usages in elements: NONE
cellParameterType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
chiralityType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: chirality
- Usages in elements: NONE
complexType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
coordinate2Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
coordinate3Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
coordinateComponentArrayType
countArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: count
- Usages in elements: NONE
countType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
dataTypeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: dataType
- Usages in elements: NONE
delimiterType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: delimiter
- Usages in elements: NONE
dictionaryPrefixType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: dictionaryPrefix
- Usages in elements: NONE
dimensionType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: dimensionBasis
- Usages in elements: NONE
eigenOrientationType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: orientation
- Usages in elements: NONE
elementTypeArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: elementType
- Usages in elements: NONE
elementTypeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: elementType
- Usages in elements: NONE
errorBasisType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: errorBasis
- Usages in elements: NONE
errorValueArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: errorValueArray
- Usages in elements: NONE
errorValueType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: errorValue
- Usages in elements: NONE
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: formalCharge
- Usages in elements: NONE
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: formalCharge
- Usages in elements: NONE
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: format
- Usages in elements: NONE
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: concise, formula
- Usages in elements: NONE
ftType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: ft
- Usages in elements: NONE
headType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
hydrogenCountArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: hydrogenCount
- Usages in elements: NONE
hydrogenCountType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: hydrogenCount
- Usages in elements: NONE
idArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: fromSet, toSet
- Usages in elements: NONE
inheritType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: inherit
- Usages in elements: NONE
integerArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
isotopeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
isotopicSpinType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: spin
- Usages in elements: NONE
latticeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: latticeType
- Usages in elements: NONE
linkTypeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: linkType
- Usages in elements: NONE
lmType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: lm
- Usages in elements: NONE
matrix44Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
matrixType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: matrixType
- Usages in elements: NONE
maxType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: max
- Usages in elements: NONE
measurementType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: measurement
- Usages in elements: NONE
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: name
- Usages in elements: NONE
minType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: min
- Usages in elements: NONE
moleculeIDType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
moleculeRefArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: moleculeRefs
- Usages in elements: NONE
moleculeRefs2Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: moleculeRefs2
- Usages in elements: NONE
moleculeRefType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: moleculeRef
- Usages in elements: NONE
namespaceArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: siNamespaceArray
- Usages in elements: NONE
namespaceType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: namespace, siNamespace
- Usages in elements: NONE
nonHydrogenCountType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
nonNegativeAngleType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
nonNegativeNumberType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
occupancyArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: occupancy
- Usages in elements: NONE
occupancyType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: occupancy, ratio, yield
- Usages in elements: NONE
orderArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: order
- Usages in elements: NONE
orderType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: order
- Usages in elements: NONE
peakMultiplicityType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: peakMultiplicity
- Usages in elements: NONE
peakShapeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: peakShape
- Usages in elements: NONE
peakStructureTypeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: type
- Usages in elements: NONE
peakWidthType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
plane3Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
point3Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: point3
- Usages in elements: NONE
positiveAngleType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
positiveNumberType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: count
- Usages in elements: NONE
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: format
- Usages in elements: NONE
reactionRoleType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: role
- Usages in elements: NONE
reactionStepListTypeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: type
- Usages in elements: NONE
reactionTypeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: type
- Usages in elements: NONE
repeatType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
schemeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: scheme
- Usages in elements: NONE
shapeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: shape
- Usages in elements: NONE
sizeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: columns, rows, size
- Usages in elements: NONE
spaceType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: spaceType
- Usages in elements: NONE
spectrumTypeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: type
- Usages in elements: NONE
sphere3Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: sphere3
- Usages in elements: NONE
stateType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: state
- Usages in elements: NONE
stereoType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
stringArrayType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
substanceListTypeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: type
- Usages in elements: NONE
tableTypeType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: tableType
- Usages in elements: NONE
tailType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
torsionAngleType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
vector3Type
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: error, kpoint, vector3
- Usages in elements: NONE
versionType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: NONE
- Usages in elements: NONE
xmlElementType
- Type: simpleType
- Attributes: NONE
- Children: NONE
- Usages in attributes: fromType, toType
- Usages in elements: NONE