symmetry¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| 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 |
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" />