Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source CASTEP log
id symmetry
name Symmetry and constraints
pattern \s*\-{10,}.*$\s*Symmetry\sand\sConstraints.*
endPattern \s*$\s*\-{10,}
endPattern2 ~
endOffset 0
xml:base setup/symmetry.xml
                      Symmetry and Constraints

             Cell is a supercell containing 4 primitive cells
             Maximum deviation from symmetry = 0.120582E-14     ANG

             Number of symmetry operations   =         192
There are no ionic constraints specified or generated for this cell
             Point group of crystal =    32: Oh, m-3m, 4/m -3 2/m
             Space group of crystal =   227: Fd-3m, F 4d 2 3 -1d

    Set iprint > 1 for details on symmetry rotations/translations

                Centre of mass is NOT constrained

                Number of cell constraints= 5
                Cell constraints are:  1 1 1 0 0 0

                External pressure/stress (GPa)
                 0.00000   0.00000   0.00000
                           0.00000   0.00000
Output text
<comment class="example.output" id="symmetry">
        <module cmlx:templateRef="symmetry">
            <module cmlx:templateRef="operations">
               <scalar dataType="xsd:integer" dictRef="ca:nsym">192</scalar>
            <module cmlx:templateRef="pointgroup">
               <scalar dataType="xsd:string" dictRef="cc:pointgroup">32: Oh, m-3m, 4/m -3 2/m</scalar>
               <scalar dataType="xsd:string" dictRef="ca:spacegroup">227: Fd-3m, F 4d 2 3 -1d</scalar>

Template definition
<templateList>  <template id="operations" pattern="\s*Number\sof\ssymmetry\soperations.*" endPattern=".*" endPattern2=".*$\s*">    <record>\s*Number\sof\ssymmetry\soperations\s*={I,ca:nsym}</record>
        </template>  <template id="pointgroup" pattern="\s*Point\sgroup\sof\scrystal.*" endPattern="\s*Space\sgroup\sof\scrystal.*" endPattern2=".*$\s*" endOffset="1">    <record>\s*Point\sgroup\sof\scrystal\s*={X,cc:pointgroup}</record>    <record>\s*Space\sgroup\sof\scrystal\s*={X,ca:spacegroup}</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />