particle 

<h:div class="summary">An object in space carrying a set of properties.</h:div>
<h:div class="description">
  <h:tt>particles</h:tt>have many of the characteristics of
  <h:tt>atom</h:tt>s but without an atomic nucleus. It does not have an elementType and cannot be involved in bonding, etc. It has coordinates, may carry charge and might have a mass. It represents some aspect of a computational model and should not be used for purely geometrical concepts such as centroid. Examples of particles are "shells" (e.g. in GULP) which are linked to atoms for modelling polarizability or lonepairs and approximations to multipoles. Properties such as charge, mass should be scalar/array/matrix children.</h:div>

Element Information

Model

anyCml | ANY element from ANY namespace OTHER than 'http://www.xml-cml.org/schema' | ANY element from LOCAL namespace 'No Namespace'
Children: anyCml

Attributes

QName Type Fixed Default Use Inheritable Annotation
convention namespaceRefType optional 
<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" id="ex" href="convGroup1.xml"/>
dictRef namespaceRefType optional 
<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 doc containing _entry_ elements and validated against STMML Schema.
  <h:p>Where there is concern about the dictionary becoming separated from the doc 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"/>
id idType optional 
<h:div class="summary">A unique ID for an element.</h:div>
<h:div class="description">Id is used for machine identification of elements and in general should not have application semantics. It is similar to the XML ID type as containing only alphanumerics, '_', ',' and '-' and and must start with an alphabetic character. Ids are case sensitive. Ids should be unique within local scope, thus all atoms within a molecule should have unique ids, but separated molecules within a doc (such as a published article) might have identical ids. Software should be able to search local scope (e.g. all atoms within a molecule). However this is under constant review.</h:div>
title xsd:string optional 
<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"/>
type xsd:string optional 
<h:div class="summary">Type of the object.</h:div>
<h:div class="description">A qualifier which may affect the semantics of the object.</h:div>
x3 xsd:double optional 
<h:div class="summary">The x coordinate of a 3 dimensional object.</h:div>
<h:div class="description">The default units are Angstrom. (The provision for other units is weak at present.) Objects are always described with a right-handed coordinate system.</h:div>
y3 xsd:double optional 
<h:div class="summary">The y coordinate of a 3 dimensional object.</h:div>
<h:div class="description">The default units are Angstrom. (The provision for other units is weak at present.) Objects are always described with a right-handed coordinate system.</h:div>
z3 xsd:double optional 
<h:div class="summary">The z coordinate of a 3 dimensional object.</h:div>
<h:div class="description">The default units are Angstrom. (The provision for other units is weak at present.) Objects are always described with a right-handed coordinate system.</h:div>
Wildcard: ANY attribute from ANY namespace OTHER than 'http://www.xml-cml.org/schema'

Source 

<xsd:element name="particle" id="el.particle" substitutionGroup="anyCml">
  <xsd:annotation>
    <xsd:documentation>
      <h:div class="summary">An object in space carrying a set of properties.</h:div>
      <h:div class="description">
        <h:tt>particles</h:tt>have many of the characteristics of
        <h:tt>atom</h:tt>s but without an atomic nucleus. It does not have an elementType and cannot be involved in bonding, etc. It has coordinates, may carry charge and might have a mass. It represents some aspect of a computational model and should not be used for purely geometrical concepts such as centroid. Examples of particles are "shells" (e.g. in GULP) which are linked to atoms for modelling polarizability or lonepairs and approximations to multipoles. Properties such as charge, mass should be scalar/array/matrix children.</h:div>
    </xsd:documentation>
  </xsd:annotation>
  <xsd:complexType>
    <xsd:choice minOccurs="0" maxOccurs="unbounded">
      <xsd:element ref="anyCml"/>
      <xsd:any namespace="##other" processContents="lax"/>
      <xsd:any namespace="##local" processContents="lax"/>
    </xsd:choice>
    <xsd:attributeGroup ref="title"/>
    <xsd:attributeGroup ref="id"/>
    <xsd:attributeGroup ref="convention"/>
    <xsd:attributeGroup ref="dictRef"/>
    <xsd:attributeGroup ref="type">
      <xsd:annotation>
        <xsd:documentation>
          <h:div class="specific">Used in a similar manner to
            <h:tt>atomType</h:tt>. Examples might be "lonePair", "polarizable Oxygen", etc.</h:div>
        </xsd:documentation>
      </xsd:annotation>
    </xsd:attributeGroup>
    <xsd:attributeGroup ref="x3"/>
    <xsd:attributeGroup ref="y3"/>
    <xsd:attributeGroup ref="z3"/>
    <xsd:anyAttribute namespace="##other" processContents="lax"/>
  </xsd:complexType>
</xsd:element>

Sample