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symmetry ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceCASTEP log
idsymmetry
nameSymmetry and constraints
pattern\s*\-{10,}.*$\s*Symmetry\sand\sConstraints.*
endPattern\s*$\s*\-{10,}
endPattern2~
endOffset0
xml:basesetup/symmetry.xml

Input ​

                           -------------------------------
                               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
                                              0.00000

Output text ​

xml
<comment class="example.output" id="symmetry">
        <module cmlx:templateRef="symmetry">
            <module cmlx:templateRef="operations">
               <scalar dataType="xsd:integer" dictRef="ca:nsym">192</scalar>
            </module>
            <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>
            </module>
        </module> 
    
    </comment>

Template definition ​

xml
<templateList>  <template id="operations" pattern="\s*Number\sof\ssymmetry\soperations.*" endPattern=".*" endPattern2=".*$\s*">    <record>\s*Number\sof\ssymmetry\soperations\s*=&#123;I,ca:nsym&#125;</record>
        </template>  <template id="pointgroup" pattern="\s*Point\sgroup\sof\scrystal.*" endPattern="\s*Space\sgroup\sof\scrystal.*" endPattern2=".*$\s*" endOffset="1">    <record>\s*Point\sgroup\sof\scrystal\s*=&#123;X,cc:pointgroup&#125;</record>    <record>\s*Space\sgroup\sof\scrystal\s*=&#123;X,ca:spacegroup&#125;</record>     
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />