element <symmetry> (global)

Namespace:	http://www.xml-cml.org/schema/cml2/react
Type:	anonymous complexType
Content:	complex, 8 attributes, 1 element
Defined:	globally in cmlreact.xsd; see XML source
Includes:	definition of 1 element
Used:	at 3 locations

XML Representation Summary

<symmetry

convention	=	xsd:string
dictRef	=	xsd:string
id	=	xsd:string
irreducibleRepresentation	=	xsd:string
number	=	xsd:nonNegativeInteger
pointGroup	=	xsd:string
spaceGroup	=	xsd:string
title	=	xsd:string

Content:

matrix*

</symmetry>

Content model elements (1):

matrix

Included in content model of elements (3):

crystal, lattice, molecule

Known Usage Locations

Within anonymous complexTypes of elements (3):
crystal [ref], lattice [ref], molecule [ref]

Annotation

<h:div class="summary">Molecular, crystallographic or other symmetry.</h:div> <h:div class="description"> <h:p> <h:tt>symmetry</h:tt> provides a label and/or symmetry operations for molecules or crystals. Point and spacegroups can be specified by strings, though these are not enumerated, because of variability in syntax (spaces, case-sensitivity, etc.), potential high symmetries (e.g. TMV disk is D17) and non-standard spacegroup settings. Provision is made for explicit symmetry operations through <matrix> child elements.</h:p> <h:p>By default the axes of symmetry are defined by the symbol - thus C2v requires z to be the unique axis, while P21/c requires b/y. Spacegroups imply the semantics defined in International Tables for Crystallography, (Int Union for Cryst., Munksgaard). Point groups are also defined therein. </h:p> <h:p>The element may also be used to give a label for the symmetry species (irreducible representation) such as "A1u" for a vibration or orbital. </h:p> <h:p>The matrices should be 3x3 for point group operators and 3x4 for spacegroup operators. The use of crystallographic notation ("x,1/2+y,-z") is not supported - this would be <matrix>1 0 0 0.0 0 1 0 0.5 0 0 1 0.0<matrix>.</h:p> <h:p>The default convention for point group symmetry is <h:tt>Schoenflies</h:tt> and for spacegroups is "H-M". Other conventions (e.g. "Hall") must be specfied through the <h:tt>convention</h:tt> attribute.</h:p> <h:p>This element implies that the Cartesians or fractional coordinates in a molecule are oriented appropriately. In some cases it may be useful to specify the symmetry of an arbitarily oriented molecule and the <molecule> element has the attribute <h:tt>symmetryOriented</h:tt> for this purpose.</h:p> </h:div> <h:div class="example" href="symmetry1.xml"/>

XML Source (see within schema source)

<xsd:element id="el.symmetry" name="symmetry">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Molecular, crystallographic or other symmetry.</h:div>

<h:div class="description">

<h:p>

<h:tt>symmetry</h:tt>

provides a label and/or symmetry operations for molecules
or crystals. Point and spacegroups can be specified by strings, though these are not
enumerated, because of variability in syntax (spaces, case-sensitivity, etc.),
potential high symmetries (e.g. TMV disk is D17) and
non-standard spacegroup settings. Provision is made for explicit symmetry operations
through <matrix> child elements.

</h:p>

<h:p>

By default the axes of symmetry are defined by the symbol - thus C2v requires
z to be the unique axis, while P21/c requires b/y. Spacegroups imply the semantics
defined in International Tables for Crystallography, (Int Union for Cryst., Munksgaard).
Point groups are also defined therein.

</h:p>

<h:p>

The element may also be used to give a label for the symmetry species (irreducible
representation) such as "A1u" for a vibration or orbital.

</h:p>

<h:p>

The matrices should be 3x3 for point group operators and 3x4 for spacegroup operators.
The use of crystallographic notation ("x,1/2+y,-z") is not supported - this would
be <matrix>1 0 0 0.0 0 1 0 0.5 0 0 1 0.0<matrix>.

</h:p>

<h:p>

The default convention for point group symmetry is

<h:tt>Schoenflies</h:tt>

and for
spacegroups is "H-M". Other conventions (e.g. "Hall") must be specfied through
the

<h:tt>convention</h:tt>

attribute.

</h:p>

<h:p>

This element implies that the Cartesians or fractional coordinates in a molecule
are oriented appropriately. In some cases it may be useful to specify the symmetry of
an arbitarily oriented molecule and the <molecule> element has the attribute

<h:tt>symmetryOriented</h:tt>

for this purpose.

</h:p>

</h:div>

<h:div class="example" href="symmetry1.xml"/>

</xsd:documentation>

</xsd:annotation>

<xsd:complexType>

<xsd:sequence>

<xsd:element maxOccurs="unbounded" minOccurs="0" ref="matrix"/>

</xsd:sequence>

<xsd:attributeGroup ref="dictRef"/>

<xsd:attributeGroup ref="convention"/>

<xsd:attributeGroup ref="title"/>

<xsd:attributeGroup ref="id"/>

<xsd:attributeGroup ref="pointGroup"/>

<xsd:attributeGroup ref="spaceGroup"/>

<xsd:attributeGroup ref="irreducibleRepresentation"/>

<xsd:attributeGroup ref="number">

<xsd:annotation>

<xsd:documentation>

<h:div class="specific">

The rotational symmetry number. Used for calculation of entropy, etc.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attributeGroup>

</xsd:complexType>

</xsd:element>

Attribute Detail (all declarations; 8/8)

convention

Type:	namespaceRefType
Use:	optional
Defined:	locally within convention attributeGroup

<h:div class="summary">A reference to a convention.</h:div> <h:div class="description">There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for <h:tt>molecule</h:tt> would by default extend to its <h:tt>bond</h:tt> and <h:tt>atom</h:tt> children. This can be overwritten if necessary by an explicit <h:tt>convention</h:tt>. <h:p>It may be useful to create conventions with namespaces (e.g. <h:tt>iupac:name</h:tt>). Use of <h:tt>convention</h:tt> will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes.</h:p> <h:p>There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.</h:p> </h:div> <h:div class="example" href="convGroup1.xml" id="ex"/>

XML Source (see within schema source)

<xsd:attribute id="att.convention" name="convention" type="namespaceRefType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A reference to a convention.</h:div>

<h:div class="description">

There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements,
so that a convention for

<h:tt>molecule</h:tt>

would by default extend to its

<h:tt>bond</h:tt>

and

<h:tt>atom</h:tt>

children. This can be overwritten
if necessary by an explicit

<h:tt>convention</h:tt>

<h:p>

It may be useful to create conventions with namespaces (e.g.

<h:tt>iupac:name</h:tt>

).
Use of

<h:tt>convention</h:tt>

will normally require non-STMML semantics, and should be used with
caution. We would expect that conventions prefixed with "ISO" would be useful,
such as ISO8601 for dateTimes.

</h:p>

<h:p>

There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.

</h:p>

</h:div>

<h:div class="example" href="convGroup1.xml" id="ex"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

dictRef

Type:	namespaceRefType
Use:	optional
Defined:	locally within dictRef attributeGroup

<h:div class="summary">A reference to a dictionary entry.</h:div> <h:div class="description">Elements in data instances such as _scalar_ may have a <h:tt>dictRef</h:tt> attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing _entry_ elements and validated against STMML Schema. <h:p>Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used.</h:p> <h:p>This attribute can also be used on _dictionary_ elements to define the namespace prefix</h:p> </h:div> <h:div class="example" href="dictRefGroup1.xml"/>

XML Source (see within schema source)

<xsd:attribute id="att.dictRef" name="dictRef" type="namespaceRefType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A reference to a dictionary entry.</h:div>

<h:div class="description">

Elements in data instances such as _scalar_ may have a

<h:tt>dictRef</h:tt>

attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing _entry_ elements and validated against STMML Schema.

<h:p>

Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used.

</h:p>

<h:p>

This attribute can also be used on _dictionary_ elements to define the namespace prefix

</h:p>

</h:div>

<h:div class="example" href="dictRefGroup1.xml"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

Type:	idType
Use:	optional
Defined:	locally within id attributeGroup

<h:div class="summary">An attribute providing a unique ID for an element.</h:div> <h:div class="description"/>

XML Source (see within schema source)

<xsd:attribute id="att.id" name="id" type="idType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">

An attribute providing a unique ID for an element.

</h:div>

<h:div class="description"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

irreducibleRepresentation

Type:	xsd:string, predefined
Use:	optional
Defined:	locally within irreducibleRepresentation attributeGroup

<h:div class="summary">A symmetry species.</h:div> <h:div class="description">No fixed semantics, though we may provide a controlled-extensible list in the future.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.irreducibleRepresentation" name="irreducibleRepresentation" type="xsd:string">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A symmetry species.</h:div>

<h:div class="description">

No fixed semantics, though we may provide a controlled-extensible list in the future.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

number

Type:	xsd:nonNegativeInteger, predefined
Use:	optional
Defined:	locally within number attributeGroup

<h:div class="summary">A number determined by context</h:div> <h:div class="description">Used for isotope number in isotope, and rotational symmetry number in symmetry for calculation of entropy, etc.</h:div> <h:div class="curation">2003-03-30: added number attribut.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.number" name="number" type="xsd:nonNegativeInteger">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A number determined by context</h:div>

<h:div class="description">

Used for isotope number in isotope, and rotational symmetry number in symmetry for calculation of entropy, etc.

</h:div>

<h:div class="curation">2003-03-30: added number attribut.</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

pointGroup

Type:	xsd:string, predefined
Use:	optional
Defined:	locally within pointGroup attributeGroup

<h:div class="summary">A point group.</h:div> <h:div class="description">No fixed semantics, though Schoenflies is recommended over Hermann-Mauguin. We may provide a controlled-extensible list in the future.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.pointGroup" name="pointGroup" type="xsd:string">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A point group.</h:div>

<h:div class="description">

No fixed semantics, though Schoenflies is recommended over Hermann-Mauguin. We may provide a controlled-extensible list in the future.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

spaceGroup

Type:	xsd:string, predefined
Use:	optional
Defined:	locally within spaceGroup attributeGroup

<h:div class="summary">A space group.</h:div> <h:div class="description">No fixed semantics, though Hermann-Mauguin or Hall is recommended over Schoenflies. We may provide a controlled-extensible list in the future.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.spaceGroup" name="spaceGroup" type="xsd:string">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A space group.</h:div>

<h:div class="description">

No fixed semantics, though Hermann-Mauguin or Hall is recommended over Schoenflies. We may provide a controlled-extensible list in the future.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

title

Type:	xsd:string, predefined
Use:	optional
Defined:	locally within title attributeGroup

<h:div class="summary">A title on an element.</h:div> <h:div class="description">No controlled value.</h:div> <h:div class="example" href="title1.xml"/>

XML Source (see within schema source)

<xsd:attribute id="att.title" name="title" type="xsd:string">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A title on an element.</h:div>

<h:div class="description">No controlled value.</h:div>

<h:div class="example" href="title1.xml"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

Content Element Detail (all declarations; 1/1)

matrix

Type:	anonymous complexType (extension of xsd:string), simple content
Defined:	by reference within (this) symmetry element

XML Source (see within schema source)

<xsd:element maxOccurs="unbounded" minOccurs="0" ref="matrix"/>

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