lammps.data ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | LAMMPS data file |
| id | lammps.data |
| name | LAMMPS data file |
| xml:base | topTemplate.xml |
Comment ​
Input ​
# UO2 8x8x8
6144 atoms
2 atom types
0.00000000e+00 4.33627680e+01 xlo xhi
0.00000000e+00 4.33627680e+01 ylo yhi
0.00000000e+00 4.33627680e+01 zlo zhi
0.0 0.0 0.0 xy xz yz
Atoms
1 1 2.710173e+00 0.000000e+00 0.000000e+00
2 1 2.710173e+00 2.710173e+00 2.710173e+00
3 1 0.000000e+00 0.000000e+00 2.710173e+00
4 1 0.000000e+00 2.710173e+00 0.000000e+00
5 2 1.355087e+00 4.065260e+00 4.065260e+00
6 2 1.355087e+00 1.355087e+00 4.065260e+00
7 2 1.355087e+00 1.355087e+00 1.355087e+00
...
Velocities
1 0.000000e+00 0.000000e+00 0.000000e+00
2 0.000000e+00 0.000000e+00 0.000000e+00
3 0.000000e+00 0.000000e+00 0.000000e+00
4 0.000000e+00 0.000000e+00 0.000000e+00
...
Masses
1 2.380289e+02 # U
2 1.599940e+01 # O
Output text ​
xml
<comment class="example.output" id="lammps.data">
<module id="lammps.data">
<module cmlx:templateRef="box">
<scalar dataType="xsd:double" dictRef="l:xlo">0.00000000e+00</scalar>
<scalar dataType="xsd:double" dictRef="l:xhi">4.33627680e+01</scalar>
<scalar dataType="xsd:double" dictRef="l:ylo">0.00000000e+00</scalar>
<scalar dataType="xsd:double" dictRef="l:yhi">4.33627680e+01</scalar>
<scalar dataType="xsd:double" dictRef="l:zlo">0.00000000e+00</scalar>
<scalar dataType="xsd:double" dictRef="l:zhi">4.33627680e+01</scalar>
</module>
<module cmlx:templateRef="tilt">
<scalar dataType="xsd:double" dictRef="l:xyTilt">0.0</scalar>
<scalar dataType="xsd:double" dictRef="l:xzTilt">0.0</scalar>
<scalar dataType="xsd:double" dictRef="l:yzTilt">0.0</scalar>
</module>
<module cmlx:templateRef="atoms">
<list cmlx:templateRef="records">
<list>
<scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
<scalar dataType="xsd:double" dictRef="x:field">1</scalar>
<scalar dataType="xsd:double" dictRef="x:field">2.710173e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">0.000000e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">0.000000e+00</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
<scalar dataType="xsd:double" dictRef="x:field">1</scalar>
<scalar dataType="xsd:double" dictRef="x:field">2.710173e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">2.710173e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">2.710173e+00</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
<scalar dataType="xsd:double" dictRef="x:field">1</scalar>
<scalar dataType="xsd:double" dictRef="x:field">0.000000e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">0.000000e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">2.710173e+00</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
<scalar dataType="xsd:double" dictRef="x:field">1</scalar>
<scalar dataType="xsd:double" dictRef="x:field">0.000000e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">2.710173e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">0.000000e+00</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
<scalar dataType="xsd:double" dictRef="x:field">2</scalar>
<scalar dataType="xsd:double" dictRef="x:field">1.355087e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">4.065260e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">4.065260e+00</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
<scalar dataType="xsd:double" dictRef="x:field">2</scalar>
<scalar dataType="xsd:double" dictRef="x:field">1.355087e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">1.355087e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">4.065260e+00</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
<scalar dataType="xsd:double" dictRef="x:field">2</scalar>
<scalar dataType="xsd:double" dictRef="x:field">1.355087e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">1.355087e+00</scalar>
<scalar dataType="xsd:double" dictRef="x:field">1.355087e+00</scalar>
</list>
</list>
<list dictRef="l:axis">
<array dictRef="cc:lattice">43.362768 0 0</array>
<array dictRef="cc:lattice">0 43.362768 0</array>
<array dictRef="cc:lattice">0 0 43.362768</array>
</list>
</module>
<module cmlx:templateRef="masses">
<list cmlx:templateRef="atomType">
<list>
<scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
<scalar dataType="xsd:double" dictRef="cc:atomicmass">2.380289e+02</scalar>
<scalar dictRef="cc:atomType">U</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
<scalar dataType="xsd:double" dictRef="cc:atomicmass">1.599940e+01</scalar>
<scalar dictRef="cc:atomType">O</scalar>
</list>
</list>
<map id="atomTypeLabels">
<link from="1" to="U" />
<link from="2" to="O" />
</map>
</module>
</module>
</comment>Template definition ​
xml
<templateList> <template id="box" name="box" pattern=".*xlo\s+xhi" endPattern=".*zlo\s+zhi" endOffset="1"> <record>{E,l:xlo}{E,l:xhi}xlo\s+xhi</record> <record>{E,l:ylo}{E,l:yhi}ylo\s+yhi</record> <record>{E,l:zlo}{E,l:zhi}zlo\s+zhi</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
</template> <template id="tilt" pattern=".*xy\s+xz\s+yz" endPattern=".*" endOffset="0"> <record>{E,l:xyTilt}{E,l:xzTilt}{E,l:yzTilt}xy\s+xz\s+yz</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
</template> <template id="atoms" pattern="\s*Atoms\s*(#.*)?$.*$\s*(\S+\s+){4,}.*" endPattern=".*\S+\s*$\s*" endPattern2="~" endOffset="2"> <record repeat="2" /> <templateList> <template id="atoms" pattern="\s*([^#\s]+\s+){10}([^#\s]+\s*)(#.*)?" endPattern=".*" repeat="*"> <record id="records">{I,x:serial}\s{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}(\s*#.*)?</record>
</template> <template id="atoms" pattern="\s*([^#\s]+\s+){9}([^#\s]+\s*)(#.*)?" endPattern=".*" repeat="*"> <record id="records">{I,x:serial}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}(\s*#.*)?</record>
</template> <template id="atoms" pattern="\s*([^#\s]+\s+){8}([^#\s]+\s*)(#.*)?" endPattern=".*" repeat="*"> <record id="records">{I,x:serial}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}(\s*#.*)?</record>
</template> <template id="atoms" pattern="\s*([^#\s]+\s+){7}([^#\s]+\s*)(#.*)?" endPattern=".*" repeat="*"> <record id="records">{I,x:serial}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}(\s*#.*)?</record>
</template> <template id="atoms" pattern="\s*([^#\s]+\s+){6}([^#\s]+\s*)(#.*)?" endPattern=".*" repeat="*"> <record id="records">{I,x:serial}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}(\s*#.*)?</record>
</template> <template id="atoms" pattern="\s*([^#\s]+\s+){5}([^#\s]+\s*)(#.*)?" endPattern=".*" repeat="*"> <record id="records">{I,x:serial}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}(\s*#.*)?</record>
</template> <template id="atoms" pattern="\s*([^#\s]+\s+){4}([^#\s]+\s*)(#.*)?" endPattern=".*" repeat="*"> <record id="records">{I,x:serial}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}\s+{E,x:field}(\s*#.*)?</record>
</template>
</templateList> <transform process="move" xpath="(.//cml:list[@cmlx:templateRef='records']/cml:list)[position() > 1]" to="(//cml:list[@cmlx:templateRef='records'])[position() = 1]" /> <transform process="pullup" xpath="(//cml:list[@cmlx:templateRef='records'])[position() = 1]" /> <transform process="delete" xpath="//cml:module[@cmlx:templateRef='atoms']/cml:module[@cmlx:templateRef='atoms']" />
</template> <template id="masses" pattern="\s*Masses\s*(#.*)?" endPattern="\s*[0-9].*$\s+" endPattern2="~" endOffset="1"> <record repeat="2" /> <record id="atomType" name="atomType" repeat="*">{I,x:serial}{E,cc:atomicmass}.*</record> <transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='atomType']/cml:list" elementName="cml:scalar" dictRef="cc:atomType" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(1.0079,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="H" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(4.0026,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="He" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(6.941,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Li" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(9.0122,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Be" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(10.811,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="B" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(12.0107,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="C" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(14.0067,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="N" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(15.9994,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="O" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(18.9984,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="F" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(20.1797,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ne" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(22.9897,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Na" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(24.305,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Mg" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(26.9815,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Al" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(28.0855,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Si" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(30.9738,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="P" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(32.065,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="S" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(35.453,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Cl" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(39.948,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ar" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(39.0983,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="K" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(40.078,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ca" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(44.9559,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Sc" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(47.867,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ti" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(50.9415,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="V" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(51.9961,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Cr" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(54.9381,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Mn" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(55.845,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Fe" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(58.9332,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Co" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(58.6934,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ni" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(63.546,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Cu" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(65.409,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Zn" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(69.723,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ga" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(72.64,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ge" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(74.9216,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="As" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(78.96,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Se" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(79.904,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Br" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(83.798,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Kr" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(85.4678,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Rb" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(87.62,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Sr" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(88.9059,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Y" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(91.224,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Zr" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(92.9064,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Nb" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(95.94,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Mo" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(98,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Tc" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(101.07,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ru" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(102.9055,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Rh" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(106.42,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Pd" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(107.8682,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ag" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(112.411,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Cd" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(114.818,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="In" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(118.71,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Sn" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(121.76,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Sb" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(127.6,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Te" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(126.9045,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="I" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(131.293,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Xe" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(132.9055,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Cs" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(137.327,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ba" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(178.49,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Hf" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(180.9479,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ta" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(183.84,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="W" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(186.207,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Re" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(190.23,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Os" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(192.217,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ir" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(195.079,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Pt" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(196.9665,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Au" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(200.59,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Hg" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(204.3833,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Tl" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(207.2,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Pb" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(208.9804,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Bi" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(209,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Po" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(210,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="At" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(222,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Rn" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(223,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Fr" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(226,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ra" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(261,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Rf" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(262,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Db" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(266,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Sg" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(264,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Bh" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(277,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Hs" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(268,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Mt" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(281,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ds" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(272,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Rg" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(285,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Cn" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(286,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Nh" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(289,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Fl" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(290,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Mc" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(292,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Lv" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(294,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ts" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(294,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Og" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(138.9055,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="La" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(140.116,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ce" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(140.9077,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Pr" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(144.24,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Nd" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(145,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Pm" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(150.36,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Sm" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(151.964,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Eu" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(157.25,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Gd" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(158.9253,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Tb" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(162.5,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Dy" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(164.9303,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ho" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(167.259,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Er" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(168.9342,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Th" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(173.04,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Yb" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(174.967,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Lu" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(227,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Ac" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(232.0381,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Th" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(231.0359,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Pa" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(238.0289,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="U" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(237,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Np" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(244,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Pu" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(243,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Am" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(247,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Cm" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(247,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Bk" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(251,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Cf" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(252,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Es" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(257,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Fm" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(258,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Md" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(259,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="No" /> <transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:atomicmass' and round-half-to-even(text(),2) = round-half-to-even(262,2)]/following-sibling::cml:scalar[@dictRef='cc:atomType']" value="Lr" /> <transform process="addMap" xpath="." id="atomTypeLabels" from=".//cml:scalar[@dictRef='x:serial']" to=".//cml:scalar[@dictRef='cc:atomType']" />
</template>
</templateList>
<transform process="delete" xpath="//cml:list[count(*) = 0]" />
<transform process="delete" xpath="//cml:list[count(*) = 0]" />
<transform process="addChild" xpath="/cml:module/cml:module[@cmlx:templateRef='atoms']" elementName="cml:list" dictRef="l:axis" />
<transform process="addChild" xpath="/cml:module/cml:module[@cmlx:templateRef='atoms']/cml:list[@dictRef='l:axis']" elementName="cml:array" dictRef="x:lattice1" />
<transform process="setValue" xpath="/cml:module/cml:module[@cmlx:templateRef='atoms']/cml:list[@dictRef='l:axis']/cml:array[@dictRef='x:lattice1']" value="$string( concat( number(//cml:scalar[@dictRef='l:xhi'])-number(//cml:scalar[@dictRef='l:xlo']), ' 0 0') )" />
<transform process="addChild" xpath="/cml:module/cml:module[@cmlx:templateRef='atoms']/cml:list[@dictRef='l:axis']" elementName="cml:array" dictRef="x:lattice2" />
<transform process="setValue" xpath="/cml:module/cml:module[@cmlx:templateRef='atoms']/cml:list[@dictRef='l:axis']/cml:array[@dictRef='x:lattice2']" value="$string( concat(( if(exists(//cml:scalar[@dictRef='l:xyTilt'])) then number(//cml:scalar[@dictRef='l:xyTilt']) else '0'), ' ', number(//cml:scalar[@dictRef='l:yhi'])-number(//cml:scalar[@dictRef='l:ylo']), ' 0') )" />
<transform process="addChild" xpath="/cml:module/cml:module[@cmlx:templateRef='atoms']/cml:list[@dictRef='l:axis']" elementName="cml:array" dictRef="x:lattice3" />
<transform process="setValue" xpath="/cml:module/cml:module[@cmlx:templateRef='atoms']/cml:list[@dictRef='l:axis']/cml:array[@dictRef='x:lattice3']" value="$string( concat( if(exists(//cml:scalar[@dictRef='l:xzTilt'])) then number(//cml:scalar[@dictRef='l:xzTilt']) else '0', ' ', if(exists(//cml:scalar[@dictRef='l:yzTilt'])) then number(//cml:scalar[@dictRef='l:yzTilt']) else '0', ' ', number(//cml:scalar[@dictRef='l:zhi'])-number(//cml:scalar[@dictRef='l:zlo'])) )" />
<transform process="addAttribute" xpath="/cml:module/cml:module[@cmlx:templateRef='atoms']/cml:list[@dictRef='l:axis']/cml:array" name="dictRef" value="cc:lattice" />
<transform process="delete" xpath="//cml:list[count(*) = 0]" />