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Atoms and atomic states
KeywordShort DescriptionLong DescriptionType*
AtomInchi The IUPAC International Chemical Identifier InChI The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode atomic and molecular information and facilitate the search and exchange of such such information in databases and on the web. String
AtomInchiKey InChi key is hashed form of InChI name of an atom/ion/isotope InChi key is hashed, fixed-length (currently 27 character) form of International Chemical Identifier (InChI) string describing a given atom/ion/isotope. InChIKeys consist of 14 characters resulting from a hash of the connectivity information of the InChI, followed by a hyphen, followed by 9 characters resulting from a hash of the remaining layers of the InChI, followed by a single character indication the version of InChI used, another hyphen, followed by single checksum character. More information about InChI and InChI Key can be found at http://www.iupac.org/inchi/ String
AtomIonCharge Atomic charge Ionization stage with 0 for neutral Integer
AtomIsoelectronicSequence Atom isoelectrionic sequence Atom isoelectrionic sequence String
AtomMass Atomic mass expressed in atomic mass units u. The atomic mass is the mass of an atom expressed in unified atomic mass unit u. It is defined as 1/12 of the rest mass of an unbound carbon-12 atom in its nuclear and electronic ground state. 1 u = 1.660538782(83)E-27 kg. Float *
AtomMassNumber Atomic mass number is the total number of protons and neutrons in atomic nucleus. Atomic mass number (A), also called mass number or nucleon number, is the total number of protons and neutrons (together known as nucleons) in an atomic nucleus. Because protons and neutrons both are baryons, the mass number A is identical with the baryon number B as of the nucleus as of the whole atom or ion. The mass number is different for each different isotope of a chemical element. Integer
AtomNuclearCharge Atomic number Atomic number or nuclear charge Integer
AtomNuclearSpin The total angular momentum of a nucleus. The total angular momentum of a nucleus, usually represented as l. For electrons spin and orbital angular momentum are treated separately but particles in a nucleus generally behave as a single entity with intrinsic angular momentum I. Associated with each nuclear spin is a nuclear magnetic moment which produces magnetic interactions with its environment. Float
AtomSpeciesID Reference to the species associated with particular state(s) Reference key generated by the node software that connects processes and states to specific species. Each such key points at a single Species block in the XSAMS structure, String
AtomStateAuxillary This attribute should be set to true if and only if a state was added to be referenced as energyOrigin of StateEnergy or lowestEnergyStateRef of Nuclear spin isomer and does not actually match the conditions of a query that produced the document. This attribute should be set to true if and only if a state was added to be referenced as energyOrigin of StateEnergy or lowestEnergyStateRef of Nuclear spin isomer and does not actually match the conditions of a query that produced the document. Boolean
AtomStateComponentComment Describes one component of the atomic state wavefunction in specific basis Sate description involves particular basis in which the wavefunction can be described by a number of components and corresponding quantum numbers. In this case a comment can be added to each component. String
AtomStateComponentMethod Method for atomic state component Method for atomic state component String
AtomStateComponentRef Reference for atomic state component Reference for atomic state component String
AtomStateCompositionComment Description on the basis used for wavefunction decomposition. Atomic state is describe in particular framework resulting in specific presentation of the wavefunction. This comment is supposed to clarify the basis used for representing the specific state. String
AtomStateConfigurationLabel State description following one of the spectroscopic convention. String representing configuration in a condensed form. For instance, one may prefer to make use of a short configuration label 2s2.2p instead of providing details of shell populations etc. String
AtomStateCoreTermJ1J2 J1 or J2 quantum number for atomic core described in J1J2 coupling. J1 or J2 quantum number for atomic core described in J1J2 coupling. Integer
AtomStateCoreTermJJ j quantum number for the jj coupling view of an atomic core. j quantum number for the jj coupling view of an atomic core. Integer
AtomStateCoreTermJKJ J quantum number for the JK coupling view of an atomic core. J quantum number for the JK coupling view of an atomic core. J can be integer or half-integer. Float
AtomStateCoreTermJKK K quantum number for the JK coupling view of an atomic core. K quantum number for the JK coupling view of an atomic core. K can be integer or half-integer. Float
AtomStateCoreTermJKS2 S2 quantum number for the JK coupling view of an atomic core. S2 quantum number for the JK coupling view of an atomic core. S2 is the spin of the "external" term that couples with K to produce J. S2 is usually half-integer. Float
AtomStateCoreTermLKK K quantum number for the LK coupling view of an atomic core. K quantum number for the LK coupling view of an atomic core. K is the angular momentum of the "final" term is produced by the coupling of the total angular momentum L with the spin of the core S1. K is usually half-integer. Float
AtomStateCoreTermLKL L quantum number for the LK coupling view of an atomic core. L quantum number for the LK coupling view of an atomic core. L is the total angular momentum. L is integer. Integer
AtomStateCoreTermLKLSymbol Core angular momentum symbol??? Core angular momentum symbol??? For example, "p". Integer
AtomStateCoreTermLKS2 S2 quantum number for the LK coupling view of an atomic core. S2 quantum number for the LK coupling view of an atomic core. S2 is the spin of the "external" term. S2 is usually half-integer. Float
AtomStateCoreTermLSL L quantum number for the LS coupling view of an atomic core. L quantum number for the LS coupling view of an atomic core. L is the total orbital angular momentum of the core which couples to the total spin S to produce J. L is integer. Integer
AtomStateCoreTermLSLSymbol Core angular momentum symbol??? For example, "p". String
AtomStateCoreTermLSMultiplicity Multiplicity of the core. Multiplicity of the core. Multiplicity is 2*S+1, where S is the total spin of the core. Integer
AtomStateCoreTermLSS S quantum number for the LS coupling view of an atomic core. S quantum number for the LS coupling view of an atomic core. S is the total spin which couples with the orbital angular momentum of the core L to produce J. S is integer or half-integer. Float
AtomStateCoreTermLSSeniority Seniority for core electrons. Seniority for core electrons. Integer
AtomStateCoreTermLabel Condensed name of a term. This string element is used to represent an atomic term in a condensed form, if necessary. For instance, one may prefer to make use of a term label 3P instead of separately indicating the term S and L values. String
AtomStateCoreTotalAngMom Total angular moment of state core. Total angular moment of state core. Integer
AtomStateCoupling Coupling scheme used to describe the state. Coupling scheme used to describe the state. Currently five coupling schemes are supported LS, jj, J1J2, jK and LK. For a detailed description of these and other schemes see, e.g., Atomic Spectroscopy at http://physics.nist.gov/Pubs/AtSpec/index.html String
AtomStateDescription State description Good luck String
AtomStateElementCore Compact representation of the atomic core. Optional AtomicCore element (type AtomicCoreType), that is used to compactly represent the atomic core. For instance, one may prefer to use notation [Ne]3d to describe the excited configuration in a Na-like ion. In this case, it would be sufficient to only indicate the ElementCore element set to "Ne". String
AtomStateEnergy Level energy Energy of the level Float *
AtomStateHyperfineConstantA Hyperfine structure constant A Hyperfine splitting due to magnetic dipole interaction Float *
AtomStateHyperfineConstantB Hyperfine structure constant B Hyperfine splitting due to electric quadrupole interaction Float *
AtomStateHyperfineMomentum hyperfine momentum of atomic state hyperfine momentum of atomic state Float
AtomStateID Atomic state ID ID for an atomic state, e.g. for linking a process to the state String
AtomStateIonizationEnergy Ionization energy Ionization energy in eV Float *
AtomStateKappa Relativistic correction. Relativistic correction. Float
AtomStateLandeFactor Lande factor Lande factor Float *
AtomStateLifeTime Atomic level life time Life time of an atomic state in s. Float *
AtomStateMagneticQuantumNumber Magnetic quantum number of a state. Magnetic quantum number of a state, can be integer or half-integer, positive and negative. Float
AtomStateMixingCoeff Mixing coefficient. Mixing coefficient is the coefficient in the expansion of a wave function on a specific basis. It could be - squared (non-negative) or signed. The mandatory attribute mixingClass indicates the nature of the mixing coefficient and the specifics of the expansion. Float
AtomStateMixingCoeffClass Type of the mixing coefficient. Mandatory attribute of the mixing coefficient with one of the two values: "squared" or "signed" String
AtomStateParity State parity. State parity. Can have values: "even", "odd" or "undefined" String
AtomStatePolarizability State polarizability. State polarizability. Float *
AtomStateQuantumDefect Quantum defect correction. The quantum defect is a correction applied to the potential to account for the fact that the inner electrons do not entirely screen the corresponding charge of the nucleus. It is particularity important for atoms with single electron in the outer shell. Float *
AtomStateRef Atomic state references. The bibliographical references for a particular atomic state. String
AtomStateShellID Atomic shell ID. Atomic shell ID generated by a database. String
AtomStateShellKappa Relativistic correction. Relativistic correction. Float
AtomStateShellNumberOfElectrons Number of electrons in a shell. Number of electrons in a specific shell. Integer
AtomStateShellOrbitalAngMom Shell orbital angular momentum Shell orbital angular momentum Integer
AtomStateShellOrbitalAngMomSymbol Shell angular momentum symbol?. Shell angular momentum symbol?. String
AtomStateShellPairID ID for a pair of shells. ID for a pair of shells for mixed states assigned by a database. String
AtomStateShellPairShell1ID ID for shell1 in a pair. ID for shell1 in a pair of shells assigned by a database. String
AtomStateShellPairShell1Kappa Relativistic correction for shell 1. Relativistic correction for shell 1 in a pair. Float
AtomStateShellPairShell1NumberOfElectrons Number of electrons in shell 1. Number of electrons in shell 1 in a pair. Integer
AtomStateShellPairShell1OrbitalAngMom Orbital angular momentum of shell 1. Orbital angular momentum of shell 1 in a pair. Integer
AtomStateShellPairShell1OrbitalAngmomSymbol Orbital angular momentum symbol for shell 1. Orbital angular momentum symbol for shell 1 in a pair. String
AtomStateShellPairShell1Parity Parity of shell 1. Parity of shell 1 in a pair. String
AtomStateShellPairShell1QN Principal quantum number of shell 1. Principal quantum number of shell 1 in a pair. Integer
AtomStateShellPairShell1TermJ1J2 J1 or J2 for shell 1. J1 or J2 in J1J2 coupling for shell 1 in a pair. Can be integer of half-integer. Float
AtomStateShellPairShell1TermJJ j (JJ) for shell 1. j in jj coupling for shell 1 in a pair. Could be integer or half-integer. Float
AtomStateShellPairShell1TermJKJ j (jK) for shell 1. j in jK coupling for shell 1 in pair. Could be integer or half-integer. Float
AtomStateShellPairShell1TermJKK K (jK) for shell 1. K in jK coupling for shell 1 in a pair. Could be integer or half-integer. Float
AtomStateShellPairShell1TermJKS2 S2 (jK) for shell 1. S2 (spin of external electrons) in jK coupling for shell 1 in a pair. Could be integer or half-integer. Float
AtomStateShellPairShell1TermLKK K (LK) for shell 1. K in LK coupling for shell 1 in a pair. Could be integer or half-integer.. Float
AtomStateShellPairShell1TermLKL L (LK) for shell 1. L in LK coupling for shell 1 in a pair. Could be integer or 0. Integer
AtomStateShellPairShell1TermLKLSymbol L symbol for shell 1. Orbital angular momentum symbol in LK coupling for shell 1 in a pair. String
AtomStateShellPairShell1TermLKS2 S2 (LK) for shell 1. S2 (spin of external electrons) in jK coupling for shell 1 in a pair. Could be integer or half-integer. Float
AtomStateShellPairShell1TermLSL L (LS) for shell 1. L in LS coupling for shell 1 in a pair. Could be integer or 0. Integer
AtomStateShellPairShell1TermLSLSymbol L symbol (LS) for shell 1. Orbital angular momentum symbol in LS coupling for shell 1 in a pair. String
AtomStateShellPairShell1TermLSMultiplicity Multiplicity for shell 1. Multiplicity (2s+1) for shell 1 in a pair in LS coupling. Positive integer. Integer
AtomStateShellPairShell1TermLSS Spin (LS) for shell 1. Spin for shell 1 in a pair in LS coupling. Non-negative integer or half-integer. Float
AtomStateShellPairShell1TermLSSeniority Seniority for shell 1. Seniority for shell 1 in a pair in LS coupling. Non-negative integer. Integer
AtomStateShellPairShell1TermLabel Term label for shell 1. Term label for shell 1. String
AtomStateShellPairShell1TotalAngMom J for shell 1. Total angular momentum J for shell 1 in a pair. Could be non-negative integer or half-integer. Float
AtomStateShellPairShell2ID ID for shell2 in a pair. ID for shell2 in a pair of shells assigned by a database. String
AtomStateShellPairShell2Kappa Relativistic correction for shell 2 in a pair. Relativistic correction for shell 2 in a pair. Float
AtomStateShellPairShell2NumberOfElectrons Number of electrons in shell 2. Number of electrons in shell 2 in a pair. Integer
AtomStateShellPairShell2OrbitalAngMom Orbital angular momentum of shell 2. Orbital angular momentum of shell 2 in a pair. Integer
AtomStateShellPairShell2OrbitalAngMomSymbol Orbital angular momentum symbol for shell 2. Orbital angular momentum symbol for shell 2 in a pair. String
AtomStateShellPairShell2Parity Parity of shell 2. Parity of shell 2 in a pair. String
AtomStateShellPairShell2QN Principal quantum number of shell 2. Principal quantum number of shell 2 in a pair. Integer
AtomStateShellPairShell2TermJ1J2 J1 or J2 for shell 2. J1 or J2 in J1J2 coupling for shell 2 in a pair. Can be integer of half-integer.. Float
AtomStateShellPairShell2TermJJ j (JJ) for shell 2. j in jj coupling for shell 2 in a pair. Could be integer or half-integer. Float
AtomStateShellPairShell2TermJKJ j (jK) for shell 2. j in jK coupling for shell 2 in a pair. Could be integer or half-integer.. Float
AtomStateShellPairShell2TermJKK K (jK) for shell 2. K in jK coupling for shell 2 in a pair. Could be integer or half-integer. Float
AtomStateShellPairShell2TermJKS2 S2 (jK) for shell 2. S2 (spin of external electrons) in jK coupling for shell 2 in a pair. Could be integer or half-integer. Float
AtomStateShellPairShell2TermLKK K (LK) for shell 2. K in LK coupling for shell 2 in a pair. Could be integer or half-integer. Float
AtomStateShellPairShell2TermLKL L (LK) for shell 2. L in LK coupling for shell 2 in a pair. Could be integer or 0. Integer
AtomStateShellPairShell2TermLKLSymbol L symbol for shell 2. Orbital angular momentum symbol in LK coupling for shell 2 in a pair. Integer
AtomStateShellPairShell2TermLKS2 S2 (LK) for shell 2. S2 (spin of external electrons) in jK coupling for shell 2 in a pair. Could be integer or half-integer. Float
AtomStateShellPairShell2TermLSL L (LS) for shell 2. L in LK coupling for shell 2 in a pair. Could be integer or 0. Integer
AtomStateShellPairShell2TermLSLSymbol L symbol (LS) for shell 2. Orbital angular momentum symbol in LS coupling for shell 2 in a pair. String
AtomStateShellPairShell2TermLSMultiplicity Multiplicity for shell 2. Multiplicity (2s+1) for shell 2 in a pair in LS coupling. Positive integer. Integer
AtomStateShellPairShell2TermLSS Spin (LS) for shell 2. Spin for shell 2 in a pair in LS coupling. Non-negative integer or half-integer. Float
AtomStateShellPairShell2TermLSSeniority Seniority for shell 2. Seniority for shell 2 in a pair in LS coupling. Non-negative integer. Integer
AtomStateShellPairShell2TermLabel Term label for shell 2. Term label for shell 2. String
AtomStateShellPairShell2TotalAngMom J for shell 2. Total angular momentum J for shell 2 in a pair. Could be non-negative integer or half-integer. Float
AtomStateShellPairTermJ1J2 J1J2 quantum numbers for atomic state shell pair term J1J2 quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermJJ JJ quantum numbers for atomic state shell pair term JJ quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermJKJ JkJ quantum numbers for atomic state shell pair term JkJ quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermJKK JKK quantum numbers for atomic state shell pair term JKK quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermJKS2 JKS2 quantum numbers for atomic state shell pair term JKS2 quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermLKK LKK quantum numbers for atomic state shell pair term LKK quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermLKL LKL quantum numbers for atomic state shell pair term LKL quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermLKLSymbol Symbol for LKL quantum numbers for atomic state shell pair term Symbol for LKL quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermLKS2 LKS2 quantum numbers for atomic state shell pair term LKS2 quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermLSL LSL quantum numbers for atomic state shell pair term LSL quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermLSLSymbol Symbol for LSL quantum numbers for atomic state shell pair term Symbol for LSL quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermLSMultiplicity Multiplicity for LS in atomic state shell pair term Multiplicity for LS in atomic state shell pair term Integer
AtomStateShellPairTermLSS LSS quantum numbers for atomic state shell pair term LSS quantum numbers for atomic state shell pair term Integer
AtomStateShellPairTermLSSeniority Seniority of LSS for atomic state shell pair term Seniority of LSS for atomic state shell pair term Integer
AtomStateShellPairTermLabel Label for atomic state shell pair term Label for atomic state shell pair term String
AtomStateShellParity Parity of atomic state shell Parity of atomic state shell Integer
AtomStateShellPrincipalQN Shell principal Quantum number Shell principal Quantum number Integer
AtomStateShellTermJ1J2 J1J2 quantum numbers of atomic state shell J1J2 quantum numbers of atomic state shell Integer
AtomStateShellTermJJ JJ quantum numbers of atomic state shell JJ quantum numbers of atomic state shell Integer
AtomStateShellTermJKJ , , Integer
AtomStateShellTermJKS JKS quantum numbers of atomic state shell JKS quantum numbers of atomic state shell Integer
AtomStateShellTermK K quantum number of atomic state shell K quantum number of atomic state shell Integer
AtomStateShellTermLKK LKK quantum numbers of atomic state shell LKK quantum numbers of atomic state shell Integer
AtomStateShellTermLKL LKL quantum numbers of atomic state shell LKL quantum numbers of atomic state shell Integer
AtomStateShellTermLKLSymbol Symbol for LKL quantum numbers of atomic state shell Symbol for LKL quantum numbers of atomic state shell String
AtomStateShellTermLKS2 LKS2 quantum numbers of atomic state shell LKS2 quantum numbers of atomic state shell Integer
AtomStateShellTermLSL LSL quantum numbers of atomic state shell LSL quantum numbers of atomic state shell Integer
AtomStateShellTermLSLSymbol Symbol for LSL quantum numbers of atomic state shell Symbol for LSL quantum numbers of atomic state shell Integer
AtomStateShellTermLSMultiplicity Multiplicity of LS quantum numbers of atomic state shell Multiplicity of LS quantum numbers of atomic state shell Integer
AtomStateShellTermLabel Term Label of atomic state shell Term Label of atomic state shell Integer
AtomStateShellTermS S quantum number of atomic state shell S quantum number of atomic state shell Integer
AtomStateShellTermSeniority Seniority of atomic state shell Seniority of atomic state shell Integer
AtomStateShellTotalAngMom Total angular momentum of atomic state shell Total angular momentum of atomic state shell Integer
AtomStateStatisticalWeight Statistical weight of atomic state Statistical weight of atomic state Float
AtomStateSuperShellNumberOfElectrons Number of electrons in atomic state super shell Number of electrons in atomic state super shell Integer
AtomStateSuperShellPrincipalQN Principal Quantum number for supershell Principal Quantum number for supershell Integer
AtomStateTermJ1J2 J1 or J2 quantum number for atomic core described in J1J2 coupling. J1 or J2 quantum number for atomic core described in J1J2 coupling. Integer
AtomStateTermJJ JJ quantum numbers of atomic state JJ quantum numbers of atomic state Integer
AtomStateTermJKJ JKJ quantum numbers of atomic state JKJ quantum numbers of atomic state Integer
AtomStateTermJKK JKK quantum numbers of atomic state JKK quantum numbers of atomic state Integer
AtomStateTermJKS JKS quantum numbers of atomic state JKS quantum numbers of atomic state Integer
AtomStateTermLKK LKK quantum numbers of atomic state LKK quantum numbers of atomic state Integer
AtomStateTermLKL LKL quantum numbers of atomic state LKL quantum numbers of atomic state Integer
AtomStateTermLKLSymbol Symbol for LKL quantum numbers of atomic state Symbol for LKL quantum numbers of atomic state Integer
AtomStateTermLKS2 LKS2 quantum numbers of atomic state LKS2 quantum numbers of atomic state Integer
AtomStateTermLSL LSL quantum numbers of atomic state LSL quantum numbers of atomic state Integer
AtomStateTermLSLSymbol Symbol for LSL quantum numbers of atomic state Symbol for LSL quantum numbers of atomic state String
AtomStateTermLSMultiplicity Multiplicity of LS for atomic state Multiplicity of LS for atomic state Integer
AtomStateTermLSS LSS quantum numbers of atomic state LSS quantum numbers of atomic state Float
AtomStateTermLSSeniority Seniority of LSS quantum numbers of atomic state Seniority of LSS quantum numbers of atomic state Integer
AtomStateTermLabel Term Label for atomic state Term Label for atomic state String
AtomStateTotalAngMom Total angular moment of state core. Total angular moment of state core. Integer
AtomSymbol Atom Atomic name String
Molecules, their states and quantum numbers
KeywordShort DescriptionLong DescriptionType*
MoleculeBasisStates The basis states for a set of molecular states expressed as a linear combination on some basis The basis states for a set of molecular states expressed as a linear combination on some basis
MoleculeCASRegistryNumber CAS registry number of molecule CAS registry number of molecule String
MoleculeCNPIGroup CNPI group of molecule CNPI group of molecule String
MoleculeChemicalName Molecule name Conventional molecule name, e.g. CO2, NH3, Feh (may not be unique) String
MoleculeComment Comment on molecule Comment on molecule String
MoleculeIUPACName IUPAC name of molecule IUPAC name of molecule String
MoleculeInchi Inchi of molecule Inchi of molecule String
MoleculeInchiKey InchiKey if molecule InchiKey if molecule String
MoleculeIonCharge Molecule ion charge Molecule ion charge Integer
MoleculeMolecularWeight molecular weight molecular weight Float *
MoleculeNormalModeDisplacementVectorComment Comments concerning this normal mode's displacement vectors Comments concerning this normal mode's displacement vectors String
MoleculeNormalModeDisplacementVectorMethod Method for displacement vector in molecule normal mode Method for displacement vector in molecule normal mode String
MoleculeNormalModeDisplacementVectorRef A reference to the atom in the molecule's structure to which this displacement vector applies A reference to the atom in the molecule's structure to which this displacement vector applies String
MoleculeNormalModeDisplacementVectorX3 The x-component of this atom's displacement vector The x-component of this atom's displacement vector Float
MoleculeNormalModeDisplacementVectorY3 The y-component of this atom's displacement vector The y-component of this atom's displacement vector Float
MoleculeNormalModeDisplacementVectorZ3 The z-component of this atom's displacement vector The z-component of this atom's displacement vector Float
MoleculeNormalModeElectronicState A reference to the electronic state within which this normal mode applies A reference to the electronic state within which this normal mode applies String
MoleculeNormalModeHarmonicFrequency Harmonic frequency The harmonic frequency of a normal mode. Float *
MoleculeNormalModeID Normal mode ID The ID of this normal mode String
MoleculeNormalModeIntensity Normal mode intensity Normal mode intensity Float *
MoleculeNormalModeMethod Method for molecule normal mode Method for molecule normal mode String
MoleculeNormalModePointGroupSymmetry Normal mode symmetry species The symmetry species of this normal mode within the point group of the molecule in the specified electronic state String
MoleculeNormalModeRef References for molecule normal mode References for molecule normal mode String
MoleculeOrdinaryStructuralFormula The ordinary structural formula for the molecule The ordinary structural formula, as it is usually written, for the molecule String
MoleculePartitionFunction List of temperatures for which the partition functions are specified. List of temperatures for which the partition functions are specified. Float
MoleculePartitionFunctionNSILowestEnergyStateRef Reference to the lowest rovibronic state of the nuclear spin isomer for which the partition functions are specified Reference to the lowest rovibronic state of the nuclear spin isomer for which the partition functions are specified String
MoleculePartitionFunctionNSILowestRoVibSym Symmetry of the lowest rovibronic state of the nuclear spin isomer. Symmetry of the lowest rovibronic state of the nuclear spin isomer. String
MoleculePartitionFunctionNSIName Name of the nuclear spin isomer for which the partition functions are specified Name of the nuclear spin isomer for which the partition functions are specified String
MoleculePartitionFunctionNSISymGroup Symmetry group in which the symmetry of lowest rovibronic state of the nuclear spin isomer is specified Symmetry group in which the symmetry of lowest rovibronic state of the nuclear spin isomer is specified String
MoleculePartitionFunctionQ List of partition functions List of partition functions Float
MoleculePartitionFunctionUnit Unit(s) in which the temperatures for partition functions are given Unit(s) in which the temperatures for partition functions are given String
MoleculeQNElecStateLabel A label identifying the molecule's electronic state A label identifying the molecule's electronic state, e.g. 'X', 'A', 'b' String
MoleculeQNF F The molecular state quantum number for total angular momentum including nuclear spin Float
MoleculeQNF1 F1 The molecular state quantum number for angular momentum including hyperfine coupling with one nuclear spin, F1 = J + I1 Float
MoleculeQNF1nuclSpin Identifier for the nucleus coupling its spin to give F1 Identifier for the nucleus coupling its spin to give F1: F1 = J + I1 String
MoleculeQNF2 F2 The molecular state quantum number for angular momentum including hyperfine coupling with the second of two nuclear spins: F2 = F1 + I2 Float
MoleculeQNF2nuclSpin Identifier for the nucleus coupling its spin to give F2 Identifier for the second nucleus coupling its spin to give F2: F2 = F1 + I2 String
MoleculeQNFj Fj The Fj quantum number, for some intermediate nuclear spin coupling: Fj = Fj-1 + Ij (j>1), or Fj = J + Ij (j=1) Float
MoleculeQNFjj The integer j, identifying the order of this nuclear spin coupling The integer j, identifying the order of this nuclear spin coupling where several nuclear spins couple: Fj = Fj-1 + Ij (j>1) Integer
MoleculeQNFjnuclSpin ID of the nuclear spin coupling to give quantum number Fj ID of the nuclear spin coupling to give quantum number Fj String
MoleculeQNFnuclSpin ID of the nuclear spin coupling to give quantum number F ID of the nuclear spin coupling to give quantum number F, the total angular momentum (including nuclear spin). String
MoleculeQNI The total nuclear spin quantum number for a coupled set of identical nuclear spins The total nuclear spin quantum number for a coupled set of identical nuclear spins, I = I1 + I2 + ... Float
MoleculeQNInuclSpin QNI nuclear spin of molecule QNI nuclear spin of molecule
MoleculeQNJ J The molecular J quantum number for total angular momentum excluding nuclear spin Float
MoleculeQNK K K is the quantum number associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis. Integer
MoleculeQNKa Ka Ka is the rotational quantum label of an asymmetric top molecule, correlating to K in the prolate symmetric top limit. Integer
MoleculeQNKc Kc Kc is the rotational quantum label of an asymmetric top molecule, correlating to K in the oblate symmetric top limit. Integer
MoleculeQNLambda Lambda Lambda is the quantum number associated with the magnitude of the projection of the total electronic orbital angular momentum, L, onto the molecular axis. Integer
MoleculeQNN N N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S. Integer
MoleculeQNOmega Omega Omega is the quantum number associated with the projection of the total angular momentum (excluding nuclear spin), J, onto the molecular axis. Float
MoleculeQNS S S is the quantum number associated with the total electronic spin angular momentum. Float
MoleculeQNSigma Sigma Sigma is the quantum number associated with the magnitude of the projection of S onto the molecular axis. Float
MoleculeQNSpinComponentLabel Spin component label SpinComponentLabel is the positive integer identifying the spin-component label, Fx, where x=1,2,3,... in order of increasing energy for a given value of J - see Herzberg, Spectra of Diatomic Molecules, Van Nostrand, Princeton, N.J., 1950. String
MoleculeQNasSym Rovibronic wavefunction symmetry, a or s a/s-symmetry: the symmetry of the rovibronic wavefunction, 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of identical nuclei String
MoleculeQNelecInv Inversion-symmetry of the electronic wavefunction ('g' or 'u') elecInv is the parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system ('g' or 'u') String
MoleculeQNelecRefl The symmetry of the electronic wavefunction, w.r.t. reflection in a plane containing the molecular symmetry axis ('+', or '-') The parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system (equivalent to inversion through the molecular centre of mass in the laboratory coordinate system), '+' or '-' String
MoleculeQNelecSym Symmetry species of the electronic wavefunction Symmetry species of the electronic wavefunction String
MoleculeQNelecSymGroup a string identifying the symmetry group this species belongs to a string identifying the symmetry group this species belongs to String
MoleculeQNkronigParity Kronig (rotationless) parity label ('e' or 'f') kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, 'e' or 'f' String
MoleculeQNl The vibrational angular momentum quantum number, l The vibrational angular momentum quantum number, l Integer
MoleculeQNl2 For linear triatomic molecules, the vibrational angular momentum quantum number, l2, associated with the nu2 bending vibration For linear triatomic molecules, the vibrational angular momentum quantum number associated with the nu2 bending vibration: l2 = v2, v2-2, ..., 1 or 0 Integer
MoleculeQNli The vibrational angular momentum quantum number, l_i, associated with a degenerate vibrational mode, nu_i The vibrational angular momentum quantum number, l_i, associated with a degenerate vibrational mode, nu_i: li = vi, vi-2, ..., 1 or 0 Integer
MoleculeQNliMode An integer identifying the degenerate vibrational mode to which the li quantum number belongs An integer identifying the degenerate vibrational mode to which the li quantum number belongs Integer
MoleculeQNparity Parity, '+' or '-' Total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation, '+' or '-' String
MoleculeQNr Ranking, quantum label r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known. Integer
MoleculeQNrName The name of the ranking label, r A name, identifying the ranking label, r String
MoleculeQNrotSym rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group. rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group. String
MoleculeQNrotSymGroup The symmetry group used in giving the rotational symmetry species label The symmetry group used in giving the rotational symmetry species label String
MoleculeQNrovibSym Symmetry species of the rovibrational wavefunction, rotSym x vibSym, in some appropriate symmetry group Symmetry species of the rovibrational wavefunction, rotSym x vibSym, in some appropriate symmetry group String
MoleculeQNrovibSymGroup a string identifying the symmetry group this species belongs to a string identifying the symmetry group this species belongs to String
MoleculeQNv v For diatomic molecules, the vibrational quantum number, v Integer
MoleculeQNv1 v1 The v1 vibrational quantum number. Integer
MoleculeQNv2 v2 The v2 vibrational quantum number. Integer
MoleculeQNv3 v3 The v3 vibrational quantum number. Integer
MoleculeQNvi The vi vibrational quantum number for the ith normal mode The vi vibrational quantum number for the ith normal mode Integer
MoleculeQNviMode An integer identifying the vibrational normal mode for the vi quantum number An integer identifying the vibrational normal mode for the vi quantum number Integer
MoleculeQNvibInv Vibrational wavefunction inversion symmetry label, 's' or 'a' vibInv is the parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system. Only really necessary for molecules with a low barrier to such an inversion (for example, NH3), 's' or 'a'. String
MoleculeQNvibRefl The symmetry of the vibrational wavefunction with respect to reflection, '+' or '-' vibRefl is the parity of the vibrational wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system, '+' or '-'. String
MoleculeQNvibSym Vibrational wavefunction symmetry species Vibrational wavefunction symmetry species String
MoleculeQNvibSymGroup The symmetry group used to specify the vibrational wavefunction symmetry species The symmetry group used to specify the vibrational wavefunction symmetry species String
MoleculeQnCase Case name Case name for the case-by-case molecular state description String
MoleculeSpeciesID ID for the molecular species ID for the molecular species String
MoleculeStableMolecularProperties Molecular properties such as molecular weight Molecular properties such as molecular weight
MoleculeStateAuxillary This attribute should be set to true if and only if a state was added to be referenced as energyOrigin of StateEnergy or lowestEnergyStateRef of Nuclear spin isomer and does not actually match the conditions of a query that produced the document. This attribute should be set to true if and only if a state was added to be referenced as energyOrigin of StateEnergy or lowestEnergyStateRef of Nuclear spin isomer and does not actually match the conditions of a query that produced the document. Boolean
MoleculeStateDescription A text description of this molecular state A text description of this molecular state String
MoleculeStateEnergy The energy of a molecular state The energy of a molecular state Float *
MoleculeStateEnergyOrigin A string identifying where the origin is taken for the energy of this molecular state A string identifying where the origin is taken for the energy of this molecular state String
MoleculeStateExpansionCoeff Coefficient for a basis state Coefficient for a basis state Float
MoleculeStateExpansionCoeffStateRef Reference to the ID of this basis state Reference to the ID of this basis state String
MoleculeStateExpansionComments Comments on state expansion of molecule Comments on state expansion of molecule String
MoleculeStateExpansionMethodRef Reference to a specific method Reference to a specific method String
MoleculeStateExpansionSourceRef Source reference One or more source references - these entries should match the sourceID attributes of the Sources. String
MoleculeStateFullyAssigned A boolean value, asserting that the state is fully assigned (true) or not (false) A boolean value, asserting that the state is fully assigned (true) or not (false) Boolean
MoleculeStateID A string, of the form 'Sxxx' identifying this molecular state A string, of the form 'Sxxx' identifying this molecular state String
MoleculeStateLifeTime Lifetime Molecular state lifetime in seconds Float *
MoleculeStateMixingCoefficient Mixing coefficient of molecular state Mixing coefficient of molecular state String
MoleculeStateNSILowestEnergyStateRef Reference to the state of this spin isomer having the lowest energy Reference to the state of this spin isomer having the lowest energy String
MoleculeStateNSILowestRoVibSym The symmetry species of the rovibronic wavefunction of the lowest state of the nuclear spin isomer The symmetry species of the rovibronic wavefunction of the lowest state of the nuclear spin isomer String
MoleculeStateNSIName Nuclear spin isomer name Spin isomer conventional name, like 'ortho','para','meta','A','E'. String
MoleculeStateNSISymGroup The symmetry group used by MoleculeStateNSILowRoVibSym The symmetry group used by MoleculeStateNSILowRoVibSym String
MoleculeStateNuclearStatisticalWeight Nuclear statistical weight Nuclear statistical weight for a given molecular energy level Integer
MoleculeStateParameterMatrix A list of values to fill the matrix on the given form A space-separated list of values for the matrix. For an arbitrary matrix, it has nrows*ncols entries. For a diagonal matrix there are nrows=ncols entries. For a symmetric matrix there are nrows(nrows+1)/2 entries etc. String
MoleculeStateParameterMatrixColRefs List of column names for matrix This is a space-separated list of column names for the parameter matrix, as many as there are columns. String
MoleculeStateParameterMatrixForm Matrix form, such as "symmetric", "diagonal" etc Molecular State parameter on matrix form; the matrix' form, such as "symmetric", "diagonal" etc. String
MoleculeStateParameterMatrixNcols Number of columns in matrix Molecular State parameters in matrix form; number of matrix columns Integer
MoleculeStateParameterMatrixNrows Number of rows in matrix Molecular state parameter data on matrix form, number of rows in matrix Integer
MoleculeStateParameterMatrixRowRefs List of row names of the matrix This is a space-separated list of row names for the parameter matrix, as many as there are rows. String
MoleculeStateParameterMatrixUnits units of parameters on matrix data form Molecular State parameters, units for data on matrix data form String
MoleculeStateParameterMatrixValues Type of matrix values: "real", "imaginary" or "complex" Molecular State parameter on matrix form; type of matrix values: "real", "imaginary" or "complex". String
MoleculeStateParameterValueData State Parameter values State parameter with a specific value Float *
MoleculeStateParameterVectorDataUnits Units used in vector data Molecular State vector data units String
MoleculeStateParameterVectorRef Reference string giving context Molecular State parameter reference string giving context. String
MoleculeStateParameterVectorX3 vector coordinate X Molecular State parameter vector coordinate X Float
MoleculeStateParameterVectorY3 vector coordinate Y Molecular State parameter vector coordinate Y Float
MoleculeStateParameterVectorZ3 vector coordinate Z Molecular State parameter vector coordinate Z Float
MoleculeStateParameters State parameters Additional parameters of molecular state String
MoleculeStateParity Parity of molecular state Parity of molecular state String
MoleculeStateQuantumNumbers Quantum numbers of molecular state Quantum numbers of molecular state
MoleculeStateTotalStatisticalWeight Total statistical weight Total statistical weight (degeneracy) for a given molecular energy level Integer
MoleculeStoichiometricFormula Molecular stoichiometric formula Molecular stoichiometric formula String
MoleculeStructure The molecular structure, as defined in CML The molecular structure, as defined in CML String
MoleculeURLFigure URL to figure of mulecule URL to figure of mulecule String
Solids and Particles
KeywordShort DescriptionLong DescriptionType*
ParticleCharge Particle Charge Particle Charge String
ParticleComment Comment on particle Comment on particle String
ParticleMass Particle mass Particle mass *
ParticleMethod Method for particle data Method for particle data String
ParticleName Particle name Particle name, one of photon, electron, muon, positron, neutron, alpha, cosmic String
ParticlePolarization Particle polarization Particle polarization Float
ParticleRef References for particle data References for particle data String
ParticleSpeciesID Particle species ID Particle species ID String
ParticleSpin Particle spin Particle spin Float
SolidComment Comment on solid Comment on solid String
SolidLayerComment Comment on solid layer Comment on solid layer String
SolidLayerComponentComment Comment on solid layer component Comment on solid layer component String
SolidLayerComponentElementSymbol Element symbol of solid layer component Element symbol of solid layer component String
SolidLayerComponentMethod Method for solid layer component Method for solid layer component String
SolidLayerComponentNuclearCharge Nuclear charge of solid layer component Nuclear charge of solid layer component String
SolidLayerComponentPercentage Percentage of solid layer component Percentage of solid layer component Float
SolidLayerComponentRef References for solid layer component References for solid layer component String
SolidLayerComponentStochiometricValue Stochiometric value of solid layer component Stochiometric value of solid layer component Float
SolidLayerName Solid layer name Solid layer name String
SolidLayerTemperature Solid layer temperature Solid layer temperature *
SolidLayerThickness Solid layer thickness Solid layer thickness *
SolidLayerTopology Solid layer topology Solid layer topology
SolidMethod Method for solid data Method for solid data String
SolidRef References for solid data References for solid data String
SolidSpeciesID Solid species ID Solid species ID String
Processes
KeywordShort DescriptionLong DescriptionType*
CollisionBranchingRatio Branching ratio Collision branching ratio Float *
CollisionCode string or list of strings with 4-letter code describing process string or list of strings with 4-letter code describing process String
CollisionComment Comment for collision Comment for collision String
CollisionDataSetComment Comment for collision data set Comment for collision data set String
CollisionDataSetDescription Description collision data set Description collision data set String
CollisionDataSetMethod Method for collision data set Method for collision data set String
CollisionDataSetRef Reference for collision data set Reference for collision data set String
CollisionFitDataAccuracy Accuracy for collision fit data Accuracy for collision fit data String
CollisionFitDataArgumentDescription Description of argument in collision fit data Description of argument in collision fit data String
CollisionFitDataArgumentLowerLimit Lower limit of argument in collision fit data Lower limit of argument in collision fit data String
CollisionFitDataArgumentName Name of argument in collision fit data Name of argument in collision fit data String
CollisionFitDataArgumentUnits Units of argument in collision fit data Units of argument in collision fit data String
CollisionFitDataArgumentUpperLimit Upper Limit of argument in collision fit data Upper Limit of argument in collision fit data String
CollisionFitDataComment Comment for collision fit data Comment for collision fit data String
CollisionFitDataFunction reference to Function describing the fit reference to Function describing the fit String
CollisionFitDataMethod Method for collision fit data Method for collision fit data String
CollisionFitDataParameter collision fit data parameter collision fit data parameter String
CollisionFitDataPhysicalUncertainty Physical uncertainty of collision fit data Physical uncertainty of collision fit data String
CollisionFitDataProductionDate production date for collision fit data production date for collision fit data String
CollisionFitDataRef Refernce for collision fit data Refernce for collision fit data String
CollisionGroup Collision group Collision group label String
CollisionIAEACode From the "IAEA Classification of Processes", October 2003 From the "IAEA Classification of Processes", October 2003 String
CollisionID Collision ID Collision ID String
CollisionIntermediateSpecies collision intermediate species collision intermediate species String
CollisionIntermediateState collision intermediate state collision intermediate state String
CollisionMethod Method for collision data Method for collision data String
CollisionProductSpecies collision product species collision product species String
CollisionProductState collision product state collision product state String
CollisionReactantSpecies collision reactant species collision reactant species String
CollisionReactantState collision reactant state collision reactant state String
CollisionRef References for collision References for collision String
CollisionTabulatedData collision tabulated data collision tabulated data
CollisionTabulatedDataComment collision tabulated data comment collision tabulated data comment String
CollisionTabulatedDataMethod Method for collision tabulated data Method for collision tabulated data String
CollisionTabulatedDataPhysicalUncertainty Physical uncertainty of collision tabulated data Physical uncertainty of collision tabulated data String
CollisionTabulatedDataProductionDate production date for collision tabulated data production date for collision tabulated data String
CollisionTabulatedDataRef References for collision tabulated data References for collision tabulated data String
CollisionTabulatedDataReferenceFrame reference frame for collision tabulated data reference frame for collision tabulated data String
CollisionTabulatedDataX List of tabulated data values List of tabulated data values Float
CollisionTabulatedDataXAccuracy Accuracy of tabulated data Accuracy of tabulated data Float
CollisionTabulatedDataXAccuracyComment Comment for X accuracy of collision tabulated data Comment for X accuracy of collision tabulated data String
CollisionTabulatedDataXAccuracyErrorFile Filename holding error data Filename holding error data String
CollisionTabulatedDataXAccuracyErrorList List of error values List of error values Float
CollisionTabulatedDataXAccuracyErrorListN Number of errors in error list Number of errors in error list Integer
CollisionTabulatedDataXAccuracyErrorValue Single error value Single error value Float
CollisionTabulatedDataXAccuracyMethodRef Reference for method of X accuracy in collision tabulated data Reference for method of X accuracy in collision tabulated data String
CollisionTabulatedDataXAccuracyRelative A relative error or not A relative error or not Boolean
CollisionTabulatedDataXAccuracyType Nature of the error: "arbitrary", "estimated", "systematic" or "statistical" Nature of the error: "arbitrary", "estimated", "systematic" or "statistical" String
CollisionTabulatedDataXDataFile Data stored in file. Data stored in file. String
CollisionTabulatedDataXDataList List of tabulated X data values List of tabulated X data values Float
CollisionTabulatedDataXDataListN Number of tabulated X values Number of tabulated X values Integer
CollisionTabulatedDataXDescription Description for X in collision tabulated data Description for X in collision tabulated data String
CollisionTabulatedDataXLinearSequenceIncrement Increment of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) Increment of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) Float
CollisionTabulatedDataXLinearSequenceInitial Initial value of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) Initial value of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) Float
CollisionTabulatedDataXLinearSequenceN Number of elements in Linear Sequence Number of elements in Linear Sequence Integer
CollisionTabulatedDataXParameter Parameter X in collision tabulated data Parameter X in collision tabulated data Float
CollisionTabulatedDataXUnits Units of tabulated X values. Units of tabulated X values. String
CollisionTabulatedDataY List of tabulated data values List of tabulated data values Float
CollisionTabulatedDataYAccuracy Accuracy of tabulated data Accuracy of tabulated data Float
CollisionTabulatedDataYAccuracyComment Comment for Y accuracy of collision tabulated data Comment for Y accuracy of collision tabulated data String
CollisionTabulatedDataYAccuracyErrorFile Filename holding error data Filename holding error data String
CollisionTabulatedDataYAccuracyErrorList List of error values List of error values Float
CollisionTabulatedDataYAccuracyErrorListN Number of errors in error list Number of errors in error list Integer
CollisionTabulatedDataYAccuracyErrorValue Single error value Single error value Integer
CollisionTabulatedDataYAccuracyMethod Method for Y accuracy in collision tabulated data Method for Y accuracy in collision tabulated data String
CollisionTabulatedDataYAccuracyMethodRef Reference for method of Y accuracy in collision tabulated data Reference for method of Y accuracy in collision tabulated data String
CollisionTabulatedDataYAccuracyRelative A relative error or not A relative error or not Boolean
CollisionTabulatedDataYAccuracyType Nature of the error: "arbitrary", "estimated", "systematic" or "statistical" Nature of the error: "arbitrary", "estimated", "systematic" or "statistical" String
CollisionTabulatedDataYDataFile Data stored in file. Data stored in file. String
CollisionTabulatedDataYDataList List of tabulated Y data values List of tabulated Y data values Float
CollisionTabulatedDataYDataListN Number of tabulated Y values Number of tabulated Y values Integer
CollisionTabulatedDataYDescription Description for Y in collision tabulated data Description for Y in collision tabulated data String
CollisionTabulatedDataYLinearSequenceIncrement Increment of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) Increment of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) Float
CollisionTabulatedDataYLinearSequenceInitial Initial value of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) Initial value of Linear sequence (arithmetic progressions of the form a0+a1 a0+2a1 a0+3a1 ... a0+(n-1)a1) Float
CollisionTabulatedDataYLinearSequenceN Number of elements in Linear Sequence Number of elements in Linear Sequence Integer
CollisionTabulatedDataYParameter Parameter Y in collision tabulated data Parameter Y in collision tabulated data Float
CollisionTabulatedDataYUnits Units for tabulated Y values Units for tabulated Y values String
CollisionThreshold collision threshold collision threshold Float *
CollisionUserDefinition Defining/describing the collisional process Defining/describing the collisional process String
CrossSectionBandCentre The centre wavenumber, wavelength, etc. of a feature in an tabulated cross section The centre wavenumber, wavelength, etc. of a feature in an tabulated cross section Float *
CrossSectionBandModeComment Comment on cross section band mode Comment on cross section band mode String
CrossSectionBandModeDeltaV List of dV values List of dV values Float
CrossSectionBandModeDeltaVID ID of a normal mode when referenced in the assignment of a band in an assigned cross section ID of a normal mode when referenced in the assignment of a band in an assigned cross section String
CrossSectionBandModeMethod Method for cross section band mode Method for cross section band mode String
CrossSectionBandModeName A string, optionally identifying a band in an assigned cross section, e.g. "asymmetric stretch" A string, optionally identifying a band in an assigned cross section, e.g. "asymmetric stretch" String
CrossSectionBandName cross section band name cross section band name String
CrossSectionBandWidth The width of an assigned feature in a tabulated cross section The width of an assigned feature in a tabulated cross section (in units of wavenumber, wavelength, etc.) Float *
CrossSectionDescription A string describing the cross section being given in a CrossSection element A string describing the cross section being given in a CrossSection element, e.g. 'IR absorption cross section' String
CrossSectionEnvironment Reference to an Environment ID for this cross section Reference to an Environment ID describing the environment applicable to this cross section String
CrossSectionGroup cross section group cross section group String
CrossSectionID ID label for this cross section data ID label for this cross section data String
CrossSectionProcess ??? ??? String
CrossSectionSpecies A reference to the ID of a species contributing to this cross section A reference to the ID of a species contributing to this cross section String
CrossSectionState ??? ??? String
CrossSectionX A list of whitespace-delimited values of the independent variable (e.g. wavelength) against which the cross section is given A list of whitespace-delimited values of the independent variable (e.g. wavelength) against which the cross section is given String
CrossSectionXDataFile Datafile containing X data. Datafile containing X data. String
CrossSectionXError An error (accuracy) applying to each and every data point in the Cross section independent variable data series An error (accuracy) applying to each and every data point in the Cross section independent variable data series Float
CrossSectionXErrorList A list of errors (accuracy values), separated by whitespace, one for each of the data points listed in the cross section independent variable data series (e.g. wavenumber) A list of errors (accuracy values), separated by whitespace, one for each of the data points listed in the cross section independent variable data series (e.g. wavenumber) String
CrossSectionXLinearCount The length of a linear sequence for X. The length of the linear series X_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values. Integer
CrossSectionXLinearIncrement The inctrement step of the linear sequence for X. The increment step in the linear series X_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values. Float
CrossSectionXLinearInitial The first value of a linear sequence for X. The initial value in the linear series X_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values. Float
CrossSectionXName The name of the independent variable against which the cross section is measured (e.g. wavenumber) The name of the independent variable against which the cross section is measured (e.g. wavenumber) String
CrossSectionXUnit The units of the independent variable against which the cross section is measured (e.g. 1/cm) The units of the independent variable against which the cross section is measured (e.g. 1/cm) String
CrossSectionY A whitespace-delimited list of data points comprising the cross section A whitespace-delimited list of data points comprising the cross section String
CrossSectionYDataFile Datafile containing Y data. Datafile containing Y data.
CrossSectionYError A single error (accuracy) value applying to each and every data point of the cross section A single error (accuracy) value applying to each and every data point of the cross section Float
CrossSectionYErrorList A white-space delimited list of error (accuracy) values for each data point given for the cross section A white-space delimited list of error (accuracy) values for each data point given for the cross section String
CrossSectionYLinearCount The length of a linear sequence for Y. The length of the linear series Y_i = initial + increment * i, giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values Integer
CrossSectionYLinearIncrement The incement of a linear sequence for Y. The increment in the linear series Y_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values Float
CrossSectionYLinearInitial The first value of a linear sequence for Y. The initial valie of the linear series Y_i = initial + increment * i, giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values Float
CrossSectionYName Name of the Cross Section parameter given (e.g. 'sigma') Name of the Cross Section parameter given (e.g. 'sigma') String
CrossSectionYUnit Units of the cross section (e.g. 'Mb', 'arbitrary', 'km/mol') Units of the cross section (e.g. 'Mb', 'arbitrary', 'km/mol') String
NonRadTranComment Comment on non-radiative transition Comment on non-radiative transition String
NonRadTranEnergy energy of non-radiative transition energy of non-radiative transition Float *
NonRadTranGroup non-radiative transition group non-radiative transition group label String
NonRadTranID non-radiative transition ID non-radiative transition ID String
NonRadTranLowerState Lower state of the transition Lower state of the transition String
NonRadTranMethod Method for non-radiative transition Method for non-radiative transition String
NonRadTranProbability probability of non-radiative transition probability of non-radiative transition Float *
NonRadTranProcess Process of non-radiative transition Process of non-radiative transition String
NonRadTranRef References for non-radiative transition References for non-radiative transition String
NonRadTranSpecies Species of non-radiative transition Species of non-radiative transition String
NonRadTranType Type of non-radiative transition Type of non-radiative transition String
NonRadTranUpperState Upper state of the transition Upper state of the transition String
NonRadTranWidth width of non-radiative transition width of non-radiative transition Float *
RadTransBroadeningDopplerComment Comments relating to this Doppler broadening process Comments relating to this Doppler broadening process String
RadTransBroadeningDopplerEnvironment A reference to an Environment ID, describing the environment for this Doppler broadening process A reference to an Environment ID, describing the environment (in particular, temperature) for this Doppler broadening process String
RadTransBroadeningDopplerLineshapeName The name of the lineshape resulting from this Doppler broadening process The name of the lineshape resulting from this Doppler broadening process ('gaussian', most likely). String
RadTransBroadeningDopplerLineshapeParameter A parameter to the Doppler lineshape A parameter to the Doppler lineshape Float *
RadTransBroadeningDopplerLineshapeParameterName The name of a parameter for the Doppler lineshape The name of a parameter for the Doppler lineshape. String
RadTransBroadeningDopplerMethod A reference to the method by which this Doppler broadening process is determined. A reference to the method by which this Doppler broadening process is determined. String
RadTransBroadeningDopplerRef A source reference for Doppler broadening process. A source reference for Doppler broadening process. String
RadTransBroadeningInstrumentComment Comments relating to instrumental line broadening Comments relating to instrumental line broadening String
RadTransBroadeningInstrumentEnvironment The ID of an Environment element, describing the environment of the intstrumental broadening process The ID of an Environment element, describing the environment of the intstrumental broadening process String
RadTransBroadeningInstrumentLineshapeName Instrument broadening lineshape name Instrument broadening lineshape name String
RadTransBroadeningInstrumentLineshapeParameter Instrument broadening lineshape parameter An instrument broadening lineshape parameter Float *
RadTransBroadeningInstrumentLineshapeParameterName Instrument broadening lineshape parameter name The name of a parameter used in the description of an instrument-broadening lineshape. String
RadTransBroadeningInstrumentMethod A reference to the Method by which the instrument-broadening process is determined. A reference to the Method by which the instrument-broadening process is determined. String
RadTransBroadeningInstrumentRef A Source reference for the instrument-broadening process. A Source reference for the instrument-broadening process. String
RadTransBroadeningNaturalComment Comments relating to this natural (radiative) broadening process Comments relating to this natural (radiative) broadening process String
RadTransBroadeningNaturalEnvironment The ID of an Environment element, describing the environment of this natural broadening process The ID of an Environment element, describing the environment of this natural broadening process String
RadTransBroadeningNaturalLineshapeName The name of the line shape used to describe this natural line broadening The name of the line shape used to describe this natural line broadening String
RadTransBroadeningNaturalLineshapeParameter A broadening parameter for natural broadening. A broadening parameter for natural broadening. Float *
RadTransBroadeningNaturalLineshapeParameterName The name of natural broadening parameters. The name of natural broadening parameters. String
RadTransBroadeningNaturalMethod A reference to the Method by which this natural broadening line shape was determined A reference to the Method by which this natural broadening line shape was determined String
RadTransBroadeningNaturalRef A Source reference for this natural broadening line shape A Source reference for this natural broadening line shape String
RadTransBroadeningPressureComment Comments relating to this pressure broadening process Comments relating to this pressure broadening process String
RadTransBroadeningPressureEnvironment A reference to the Environment element describing the environment of this pressure broadening process A reference to the Environment element describing the environment (temperature, pressure, composition) of this pressure broadening process String
RadTransBroadeningPressureLineshapeName The name of the line shape used to describe the line broadening by pressure-broadening. The name of the line shape used to describe the line broadening by pressure-broadening. String
RadTransBroadeningPressureLineshapeParameter A parameter to the pressure-broadened line shape A parameter to the pressure-broadened line shape. Float *
RadTransBroadeningPressureLineshapeParameterFitArgumentDescription list of argument descriptions list of argument descriptions String
RadTransBroadeningPressureLineshapeParameterFitArgumentFunction Fit argument function for pressure broadening Fit argument function for pressure broadening Float
RadTransBroadeningPressureLineshapeParameterFitArgumentLowerLimit list of argument lower limits list of argument lower limits Float
RadTransBroadeningPressureLineshapeParameterFitArgumentName List of argument names List of argument names String
RadTransBroadeningPressureLineshapeParameterFitArgumentUnits List of argument units List of argument units String
RadTransBroadeningPressureLineshapeParameterFitArgumentUpperLimit list of argument upper limits list of argument upper limits Float
RadTransBroadeningPressureLineshapeParameterFitParameterName Fit parameter name for pressure broadening Fit parameter name for pressure broadening String
RadTransBroadeningPressureLineshapeParameterName The name of this parameter to the pressure-broadened line shape. The name of this parameter to the pressure-broadened line shape. String
RadTransBroadeningPressureMethod A reference to the Method by which this pressure-broadened line shape was determined A reference to the Method by which this pressure-broadened line shape was determined. String
RadTransBroadeningPressureRef A Source reference for this pressure-broadened line shape. A Source reference for this pressure-broadened line shape. String
RadTransComment Comment on radiative transition Comment on radiative transition
RadTransEffectiveLandeFactor Effective Lande factor Effective Lande factor for a given transition Float *
RadTransEnergy The energy of a radiative transition The energy of a radiative transition Float *
RadTransFrequency Radiative transition frequency Radiative transition frequency. Float *
RadTransGroup Radiative transition group Radiative transition group label String
RadTransID Transition ID Transition ID String
RadTransLowerStateRef Reference to the lower State of this radiative transition. Reference to the lower State of this radiative transition. String
RadTransProbabilityA Einstein spontaneous emission probability A. The Einstein coefficient for spontaneous radiative de-excitation (emission) A. Float *
RadTransProbabilityIdealisedIntensity idealized intensity of radiative transition idealized intensity of radiative transition Float *
RadTransProbabilityKind Kind of probability of radiative transition Kind of probability of radiative transition String
RadTransProbabilityLineStrength Total absorption by a spectra line Line profile-integrated absorption for transition between two energy levels. Line strength K = h𝛎 / 4π; (n1 B12 - n2 B21) Float *
RadTransProbabilityLog10WeightedOscillatorStrength weighted oscillator strength (log) of radiative transition weighted oscillator strength (log) of radiative transition Float *
RadTransProbabilityOscillatorStrength oscillator strength of radiative transition oscillator strength of radiative transition Float *
RadTransProbabilityWeightedOscillatorStrength weighted oscillator strength of radiative transition weighted oscillator strength of radiative transition Float *
RadTransProcess Transition process Transition process, deexcitation or excitation String
RadTransRefs References for radiative transition References for radiative transition String
RadTransShifting The pressure-shifting process for a radiative transition. The pressure-shifting process for a radiative transition.
RadTransShiftingComment Comments relating to this pressure-shifting process Comments relating to this pressure-shifting process. String
RadTransShiftingEnv A reference to an Environment element giving the environment in which this pressure-shifting process occurs. A reference to an Environment element giving the environment (pressure, temperature, composition) in which this pressure-shifting process occurs. String
RadTransShiftingMethod Reference to the Method by which this pressure-shifting process was determined Reference to the Method by which this pressure-shifting process was determined. String
RadTransShiftingName Shifting name of radiative transition Shifting name of radiative transition String
RadTransShiftingParam Shifting parameter value Shifting parameter value Float *
RadTransShiftingParamFitArgumentDescription list of argument descriptions list of argument descriptions String
RadTransShiftingParamFitArgumentLowerLimit list of argument lower limits list of argument lower limits Float
RadTransShiftingParamFitArgumentName List of argument names List of argument names String
RadTransShiftingParamFitArgumentUnits List of argument units List of argument units String
RadTransShiftingParamFitArgumentUpperLimit list of argument upper limits list of argument upper limits Float
RadTransShiftingParamFitFunction Shifting fit function for radiative transition Shifting fit function for radiative transition String
RadTransShiftingParamFitParameter Fit parameter for shift in radiative transition Fit parameter for shift in radiative transition *
RadTransShiftingParamFitParameterName Fit parameter name for shift in radiative transition Fit parameter name for shift in radiative transition String
RadTransShiftingParamName Parameter name for shift in radiative transition Parameter name for shift in radiative transition String
RadTransShiftingRef Reference to a Source for this pressure-shifting process Reference to a Source for this pressure-shifting process. String
RadTransSpeciesRef References for species in radiative transition References for species in radiative transition String
RadTransUpperStateRef Transition upper state The upper state for the transition String
RadTransWavelength Radiative transition wavelength Radiative transition vacuum wavelength Float *
RadTransWavelengthAirToVac Air to vacuum factor The vactor to convert air wavelength to vacuum Float *
RadTransWavelengthEnv Wavelength environment The environment reference which the wavelength was measured in String
RadTransWavelengthVacuum Wavelength in vacuum flag Boolean whether the wavelength is in vacuum (default) or not. Boolean
RadTransWavenumber Radiative transition wavenumber. Radiative transition wavenumber. Float *
Environments, Functions, Methods and Sources
KeywordShort DescriptionLong DescriptionType*
EnvironmentComment Comment on environment Comment on environment String
EnvironmentID An ID of the form "Exxx" identifying this Environment An ID of the form "Exxx" identifying this Environment String
EnvironmentRef A reference to the ID, of the form 'Exxx', identifying the environment referenced here A reference to the ID, of the form 'Exxx', identifying the environment referenced here String
EnvironmentSpecies A species contributing to an Environment A species contributing to an Environment
EnvironmentSpeciesConcentration The concentration of a species contributing to an Environment The concentration of a species contributing to an Environment Float *
EnvironmentSpeciesMoleFraction The mole fraction of a species contributing to an Environment The mole fraction of a species contributing to an Environment Float *
EnvironmentSpeciesName The name of a species contributing to an Environment The name of a species contributing to an Environment String
EnvironmentSpeciesPartialPressure The partial pressure of a species contributing to an Environment The partial pressure of a species contributing to an Environment Float *
EnvironmentSpeciesRef The reference to an ID of a species contributing to an Environment The reference to an ID of a species contributing to an Environment String
EnvironmentTemperature Environment temperature Environment temperature Float *
EnvironmentTotalNumberDensity The total number density of particles comprising an Environment The total number density of particles comprising an Environment Float *
EnvironmentTotalPressure Environment total pressure Environment total pressure Float *
FunctionArgumentDescription Description of the function to an argument Description of the function to an argument String
FunctionArgumentLowerLimit The lower limit of validity for this argument to the fit or model function The lower limit of validity for this argument to the fit or model function Float
FunctionArgumentName The name of this argument to the fit or model function The name of this argument to the fit or model function String
FunctionArgumentUnits The units of this argument to the fit or model function The units of this argument to the fit or model function String
FunctionArgumentUpperLimit The upper limit of validity for this argument to the fit or model function The upper limit of validity for this argument to the fit or model function Float
FunctionComputerLanguage The language the functional expression is written in The language the functional expression is written in
FunctionDescription A description of this function A description of this function String
FunctionExpression The actual function definition The actual function definition
FunctionID A unique identifier for this function, of the form 'Fxxx' A unique identifier for this function, of the form 'Fxxx' String
FunctionName The name of this function The name of this function String
FunctionParameterDescription A description of this parameter to the fit or model function A description of this parameter to the fit or model function String
FunctionParameterName A name of this parameter to the fit or model function A name of this parameter to the fit or model function String
FunctionParameterUnits A units of this parameter to the fit or model function A units of this parameter to the fit or model function String
FunctionReferenceFrame reference frame for function reference frame for function
FunctionSourceCodeURL URL for function source code URL for function source code
FunctionSourceRef Reference for function source Reference for function source
FunctionYDescription Description of Y in function Description of Y in function
FunctionYLowerLimit Lower limit for Y in function Lower limit for Y in function Float
FunctionYName The left-hand side of the function definition (y = ...) The left-hand side of the function definition (y = ...)
FunctionYUnits Units for Y in function Units for Y in function
FunctionYUpperLimit Upper limit for Y in function Upper limit for Y in function Float
MethodCategory Method category. Method category. Allowed values are: experiment, theory, ritz, recommended, evaluated, empirical, scalingLaw, semiempirical, compilation, derived String
MethodComment Comment on Method Comment on Method String
MethodDescription Description of method Description of method String
MethodID Method ID Method ID String
MethodRef References for method References for method String
SourceArticleNumber Article number Article number String
SourceAuthorName Author Name of one of the authors String
SourceCategory Category Type of publication, e.g. journal, book etc. String
SourceComments Comments and notes connected with a Source (reference) Comments and notes connected with a Source (reference) String
SourceDOI Source DOI Digital Object Identifier of bibliography source String
SourceID Source ID Source ID String
SourceName Publication name E.g. JQSRT String
SourcePageBegin Page Starting page number Integer
SourcePageEnd Source page end Source page end
SourceTitle Title Full title of the paper String
SourceURI URI Webb link to the publication String
SourceVolume Volume Volumen number Integer
SourceYear Year Publication Year Integer
Unclassified Keywords
KeywordShort DescriptionLong DescriptionType*
MoleculeBasisState A single basis state in the description of a molecular state as an expansion in some basis A single basis state in the description of a molecular state as an expansion in some basis
MoleculeBasisStateComment A comment relating to this basis state A comment relating to this basis state String
MoleculeBasisStateID The ID for this basis state The ID for this basis state String
MoleculeBasisStateMethod Method relating to this basis state Method relating to this basis state String
MoleculeBasisStateRef A source (reference) for this basis state A source (reference) for this basis state String
MoleculeBasisStatesComment A Comment relating to this set of Basis states A Comment relating to this set of Basis states String
MoleculeBasisStatesMethod A Method relating to this set of Basis states A Method relating to this set of Basis states String
MoleculeBasisStatesRef One or more source references relating to this set of Basis states One or more source references relating to this set of Basis states String
NodeID Node identifier A unique string for each VAMDC node. For example used for xsams-internal referencing. This MUST be filled. String
RadTransTransitionType A string, 'excitation' or 'deexcitation', determining whether a radiative transition is given in absorption or emission respectively A string, 'excitation' or 'deexcitation', determining whether a radiative transition is given in absorption or emission respectively String

Description of the columns in the table above:

  • Keyword: The actual name of the dictionary entry. These are what is used in the query language and when you fill Restrictables and Returnables. Each keyword is directly linkable: click it, or append #AtomSymbol to this page's address — the section it lives in then opens automatically.
  • Short Description: Human-readable short text about the meaning. To be used e.g. as label text for a web-form
  • Long Description: Human-readable longer text, to be used eg. in a help-box.
  • Type: What type of data are associated with the keyword. choices are: string, float, integer, boolean.
  • *: This column marks if a keyword corresponds to a "DataType" in the XSAMS schema. If SomeKeyword is marked here, it means that also the following keywords can be used
    • SomeKeywordUnit
    • SomeKeywordRef
    • SomeKeywordComment
    • SomeKeywordMethod
    • SomeKeywordAccuracy
    • SomeKeywordAccuracyConfidence
    • SomeKeywordAccuracyRelative
    • SomeKeywordAccuracyType
    • SomeKeywordEval
    • SomeKeywordEvalMethod
    • SomeKeywordEvalRecommended
    • SomeKeywordEvalRef
    • SomeKeywordEvalComment
    which for the sake of overview are not listed for each keyword above. Please refer to the schema documentation on how these are to be filled.

Dictionary

Links