symmetry-d3e11041.rst

symmetry

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	CASTEP log
id	symmetry
name	Symmetry and constraints
pattern	\s*\-{10,}.$\sSymmetry\sand\sConstraints.*
endPattern	\s*$\s*\-{10,}
endPattern2	~
endOffset	0
xml:base	setup/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

<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

<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>     
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />