All Element Summary |
abundance |
The abundance of an isotope.
Type: |
anonymous complexType (extension of xsd:float) |
Content: |
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action |
An action which might occur in scientific data or narrative.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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actionList |
A container for a group of actions.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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alternative |
An alternative name for an entry.
Type: |
anonymous complexType (extension of xsd:string) |
Content: |
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amount |
The amount of a substance.
Type: |
anonymous complexType (extension of xsd:float) |
Content: |
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Defined: |
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angle |
An angle between three atoms.
Type: |
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Defined: |
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annotation |
A documentation container similar to annotation in XML Schema.
Type: |
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Content: |
mixed (allows character data), 2 elements |
Defined: |
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appinfo |
A container similar to appinfo in XML Schema.
Type: |
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arg |
An argument for a function.
Type: |
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array |
A homogenous 1 dimensional array of similar object.
Type: |
anonymous complexType (extension of xsd:string) |
Content: |
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atom |
An atom.
Type: |
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Content: |
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atomArray |
A container for a list of atoms.
Type: |
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atomicBasisFunction |
An atomicBasisFunction.
Type: |
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Defined: |
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atomParity |
The stereochemistry round an atom centre.
Type: |
anonymous complexType (extension of xsd:float) |
Content: |
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atomSet |
A set of references to atoms.
Type: |
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atomType |
An atomType.
Type: |
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Content: |
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Defined: |
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atomTypeList |
A container for one or more atomTypes.
Type: |
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band |
A band or Brillouin zone.
Type: |
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Content: |
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Defined: |
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Includes: |
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bandList |
A container for bands.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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basisSet |
A container for one or more atomicBasisFunctions.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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bond |
A bond between atoms, or between atoms and bonds.
Type: |
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Content: |
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Defined: |
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bondArray |
A container for a number of bonds.
Type: |
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Content: |
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Defined: |
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bondSet |
A set of references to bonds.
Type: |
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Content: |
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Defined: |
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bondStereo |
A container supporting cis trans wedge hatch and other stereochemistry.
Type: |
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Content: |
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Defined: |
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bondType |
The type of a bond.
Type: |
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Content: |
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bondTypeList |
A container for one or more bondTypes.
Type: |
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Content: |
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Defined: |
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cml |
A general container for CML elements.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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conditionList |
A container for one or more experimental condition.
Type: |
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Content: |
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Defined: |
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crystal |
A crystallographic cell.
Type: |
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Content: |
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Defined: |
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Includes: |
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definition |
The definition for an entry.
Type: |
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Content: |
mixed (allows character data), elem. wildcard |
Defined: |
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Includes: |
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description |
Descriptive information.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
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dictionary |
A dictionary.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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dimension |
A dimension supporting scientific unit.
Type: |
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Content: |
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Defined: |
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Used: |
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documentation |
Documentation in the annotation of an entry.
Type: |
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Content: |
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Defined: |
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eigen |
An element to hold eigenstuff.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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electron |
An electron.
Type: |
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Content: |
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Defined: |
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Used: |
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entry |
A dictionary entry.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
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enumeration |
An enumeration of value.
Type: |
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Content: |
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Defined: |
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Includes: |
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expression |
An expression that can be evaluated.
Type: |
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Content: |
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Defined: |
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Includes: |
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formula |
A molecular formula.
Type: |
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Content: |
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Defined: |
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Includes: |
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gradient |
A gradient.
Type: |
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Content: |
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Defined: |
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Includes: |
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identifier |
A structured identifier.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
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isotope |
A specific isotope.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
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isotopeList |
A container for one or more isotopes.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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label |
A text string qualifying an object.
Type: |
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Content: |
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Defined: |
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lattice |
A lattice of dimension 3 or less.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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latticeVector |
A vector3 representing a lattice axis.
a lattice can be represented by 1-3 non-linearly dependent latticeVectors.
Type: |
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Content: |
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Defined: |
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length |
A length between two atoms.
Type: |
anonymous complexType (extension of xsd:float) |
Content: |
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Defined: |
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Used: |
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line3 |
A line in 3-space.
Type: |
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Content: |
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Defined: |
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Used: |
never |
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link |
An internal or external link to other objects.
Type: |
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Content: |
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Defined: |
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Includes: |
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list |
A generic container with no implied semantics.
Type: |
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Content: |
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Defined: |
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map |
A container for links
There has been some confusion between map and link.
Type: |
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Content: |
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Defined: |
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Includes: |
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matrix |
A rectangular matrix of any quantities.
Type: |
anonymous complexType (extension of xsd:string) |
Content: |
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Defined: |
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Used: |
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mechanism |
The mechanism of a reaction.
Type: |
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Content: |
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Defined: |
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Includes: |
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mechanismComponent |
An information component within a reaction mechanism.
Type: |
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Content: |
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Defined: |
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Includes: |
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metadata |
A general container for metadata.
Type: |
anonymous complexType (extension of xsd:string) |
Content: |
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Defined: |
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Used: |
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metadataList |
A general container for metadata elements.
Type: |
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Content: |
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Defined: |
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Includes: |
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module |
A module in a calculation.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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molecule |
A container for atoms, bonds and submolecules.
Type: |
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Content: |
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Defined: |
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name |
A string identifying a object.
Type: |
anonymous complexType (extension of xsd:string) |
Content: |
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Defined: |
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Used: |
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object |
An object which might occur in scientific data or narrative.
Type: |
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Content: |
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Defined: |
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Includes: |
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observation |
An observation or occurrence.
Type: |
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Content: |
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Defined: |
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operator |
An operator within an expression.
Type: |
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Content: |
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Defined: |
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Used: |
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parameter |
A parameter describing the computation.
Type: |
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Content: |
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Defined: |
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Includes: |
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parameterList |
A container for one or more parameters.
parameterList can contain several parameters.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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particle |
An object in space carrying a set of properties.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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peak |
A peak; annotated by human or machine.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
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peakGroup |
A list of closely related peaks or peakGroups.
Type: |
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Content: |
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Defined: |
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peakList |
A list of peaks or peakGroups.
Type: |
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Content: |
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Defined: |
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plane3 |
A plane in 3-space.
Type: |
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Content: |
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Defined: |
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Used: |
never |
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point3 |
A point in 3-space.
Type: |
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Content: |
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Defined: |
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Used: |
never |
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potential |
An explicit potential.
Type: |
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Content: |
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Defined: |
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potentialForm |
The functional form of a potential.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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potentialList |
A container for explicit potentials.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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product |
A product within a productList.
Type: |
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Content: |
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Defined: |
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productList |
A container for one or more products.
Type: |
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Content: |
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Defined: |
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property |
A container for a property.
Type: |
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Content: |
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Defined: |
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propertyList |
A container for one or more properties.
Type: |
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Content: |
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Defined: |
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reactant |
A reactant within a reactantList.
Type: |
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Content: |
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Defined: |
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reactantList |
A container for one or more reactants.
Type: |
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Content: |
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Defined: |
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reaction |
A chemical reaction or reaction step.
Type: |
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Content: |
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Defined: |
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Used: |
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reactionList |
A container for one or more reactions or reactionSchemes with no interrelations.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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reactionScheme |
A container for two or more related reactions and their relationships.
Type: |
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Content: |
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Defined: |
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reactionStep |
A child of reactionStepList and a container for reaction or reactionScheme.
Type: |
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Content: |
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reactionStepList |
A container for one or more related reactionSteps.
Type: |
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Content: |
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Defined: |
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reactiveCentre |
The reactiveCentre in a reaction.
Type: |
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Content: |
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Defined: |
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region |
A region of the system.
Type: |
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Content: |
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Defined: |
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Used: |
never |
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relatedEntry |
An entry related in some way to a dictionary entry.
Type: |
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Content: |
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Defined: |
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Used: |
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sample |
An analytical or spectral sample.
Type: |
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Content: |
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Defined: |
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scalar |
An element to hold scalar data.
Type: |
anonymous complexType (extension of xsd:string) |
Content: |
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Defined: |
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spectator |
A spectator object in a reaction.
Type: |
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Content: |
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Defined: |
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spectatorList |
A container for spectators in a reaction.
Type: |
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Content: |
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Defined: |
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spectrum |
A spectrum and relevant data or metadata.
Type: |
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Content: |
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Defined: |
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spectrumData |
Data for the spectrum.
Type: |
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Content: |
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Defined: |
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spectrumList |
A container for one or more spectra.
Type: |
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Content: |
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Defined: |
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sphere3 |
A sphere in 3-space.
Type: |
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Content: |
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Defined: |
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Used: |
never |
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stmml |
An element to hold stmml data.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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substance |
A chemical substance.
Type: |
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Content: |
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Defined: |
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substanceList |
A list of chemical substances.
Type: |
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symmetry |
Molecular, crystallographic or other symmetry.
Type: |
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system |
The complete system of components in a calculation.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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table |
A rectangular table of any quantities.
Type: |
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Content: |
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Defined: |
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Includes: |
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Used: |
never |
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torsion |
A torsion angle ("dihedral") between 4 distinct atoms.
Type: |
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transform3 |
A transform in 3-space.
Type: |
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Content: |
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Defined: |
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Used: |
never |
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transitionState |
The transition state in a reaction.
Type: |
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Defined: |
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unit |
A scientific unit.
Type: |
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Content: |
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Defined: |
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unitList |
A container for several unit entries.
Type: |
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Defined: |
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unitType |
The type of a scientific unit.
Type: |
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Content: |
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Defined: |
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vector3 |
A vector in 3-space.
Type: |
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Content: |
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Defined: |
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Used: |
never |
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xaxis |
The x-axis.
Type: |
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Defined: |
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yaxis |
The y-axis.
Type: |
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zMatrix |
A zMatrix.
Type: |
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Defined: |
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