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cell-d3e10703.rst

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cell

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source CASTEP log
id cell
pattern \s*\-{10,}.$\sUnit\sCell.*
endPattern \s*$\s*\-{10,}
endPattern2 \s*LBFGS:\sFinal\sEnthalpy.*
endOffset 0
xml:base setup/cell.xml

Input

-------------------------------
           Unit Cell
-------------------------------

Real Lattice(A) Reciprocal Lattice(1/A)

5.5064821 0.0000000 0.0000000 1.141052528 -0.000000000 -0.000000000 0.0000000 5.5064821 0.0000000 -0.000000000 1.141052528 -0.000000000 0.0000000 0.0000000 5.5064821 -0.000000000 -0.000000000 1.141052528

Lattice parameters(A) Cell Angles

a = 5.506482 alpha = 90.000000 b = 5.506482 beta = 90.000000 c = 5.506482 gamma = 90.000000

Current cell volume = 166.963943 A*3 density = 1.345680 AMU/A*3

= 2.234554 g/cm^3

Output text

<comment class="example.output" id="cell">>
        <module cmlx:templateRef="cell">
            <module cmlx:templateRef="lattice">
               <list dictRef="ca:axis" id="axis">
                  <array dataType="xsd:double" dictRef="cc:latticeA" size="3" units="nonsi:angstrom">5.5064821 0.0000000 0.0000000</array>
                  <array dataType="xsd:double" dictRef="cc:latticeB" size="3" units="nonsi:angstrom">0.0000000 5.5064821 0.0000000</array>
                  <array dataType="xsd:double" dictRef="cc:latticeC" size="3" units="nonsi:angstrom">0.0000000 0.0000000 5.5064821</array>
               </list>
               <list id="abc">
                  <scalar dataType="xsd:double" dictRef="cc:cell.a" units="nonsi:angstrom">5.506482</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:cell.b" units="nonsi:angstrom">5.506482</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:cell.c" units="nonsi:angstrom">5.506482</scalar>
               </list>
               <list id="alphabeta">
                  <scalar dataType="xsd:double" dictRef="cc:cell.alpha">90.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:cell.beta">90.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:cell.gamma">90.000000</scalar>
               </list>
            </module>
        </module>     
    </comment>

Template definition

<templateList>  <template id="lattice" pattern="\s*Unit\sCell.*" endPattern="\s*$\s*\-{10,}.*" endPattern2="~">    <record repeat="3" />    <record>{3F,cc:latticeA}.*</record>    <record>{3F,cc:latticeB}.*</record>    <record>{3F,cc:latticeC}.*</record>    <record repeat="1" />    <record>\s*a\s*={F,cc:cell.a}alpha\s*={F,cc:cell.alpha}</record>    <record>\s*b\s*={F,cc:cell.b}beta\s*={F,cc:cell.beta}</record>    <record>\s*c\s*={F,cc:cell.c}gamma\s*={F,cc:cell.gamma}</record>    <transform process="addChild" xpath="." elementName="cml:list" id="axis" />    <transform process="addChild" xpath="." elementName="cml:list" id="abc" />    <transform process="addChild" xpath="." elementName="cml:list" id="alphabeta" />    <transform process="addAttribute" xpath=".//cml:list[@id='axis']" name="dictRef" value="ca:axis" />    <transform process="move" xpath=".//cml:array[@dictRef='cc:latticeA']" to=".//cml:list[@id='axis']" />    <transform process="move" xpath=".//cml:array[@dictRef='cc:latticeB']" to=".//cml:list[@id='axis']" />    <transform process="move" xpath=".//cml:array[@dictRef='cc:latticeC']" to=".//cml:list[@id='axis']" />    <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.a']" to=".//cml:list[@id='abc']" />    <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.b']" to=".//cml:list[@id='abc']" />    <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.c']" to=".//cml:list[@id='abc']" />    <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.alpha']" to=".//cml:list[@id='alphabeta']" />    <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.beta']" to=".//cml:list[@id='alphabeta']" />    <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.gamma']" to=".//cml:list[@id='alphabeta']" />    <transform process="delete" xpath=".//cml:list[count(*) = 0]" />    <transform process="delete" xpath=".//cml:list[count(*) = 0]" />    <transform process="addUnits" xpath=".//cml:list[@id='abc']/cml:scalar" value="nonsi:angstrom" />    <transform process="addUnits" xpath=".//cml:array" value="nonsi:angstrom" />
        </template>

    </templateList>