| 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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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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| angle |
An angle between three atoms.
Type: |
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Content: |
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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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| atomArray |
A container for a list of atoms.
Type: |
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| atomicBasisFunction |
An atomicBasisFunction.
Type: |
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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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| 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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Used: |
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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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Includes: |
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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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Includes: |
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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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Includes: |
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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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| 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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Used: |
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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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Includes: |
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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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Includes: |
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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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Used: |
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| observation |
An observation or occurrence.
Type: |
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Content: |
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Defined: |
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Includes: |
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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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| 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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| peakGroup |
A list of closely related peaks or peakGroups.
Type: |
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Content: |
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Defined: |
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Includes: |
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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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Includes: |
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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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Includes: |
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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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Includes: |
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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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Includes: |
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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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Includes: |
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Used: |
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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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Includes: |
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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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Defined: |
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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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| 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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Includes: |
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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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Includes: |
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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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Defined: |
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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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Defined: |
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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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| 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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Content: |
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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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Includes: |
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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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