position¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | VASP outcar |
| id | position |
| name | Positions in fractional coordinates |
| pattern | \s*position\sof\sions\sin\sfractional\scoordinates\s\(direct\slattice\).* |
| endPattern | \s* |
| repeat | * |
| xml:base | position/positions.xml |
Input
position of ions in fractional coordinates (direct lattice)
0.16666500 0.33333501 0.03459000
0.16666500 0.83333501 0.03459000
0.66666500 0.33333501 0.03459000
0.66666500 0.83333501 0.03459000
0.33344208 0.16678690 0.17241022
0.33370785 0.66723260 0.17236879
0.83356269 0.16703726 0.17234065
0.83363629 0.66717655 0.17245114
0.00055589 0.00179727 0.31021653
0.00128051 0.50131695 0.30977472
0.50122386 0.00133435 0.31014414
0.50020908 0.50086165 0.30991796
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000 0.00000000 0.00000000
0.50000000 0.50000000 0.00000000
0.33333501 0.16666500 0.06918000
0.33333501 0.66666500 0.06918000
0.83333501 0.16666500 0.06918000
0.83333501 0.66666500 0.06918000
0.16666500 0.33333501 0.13837001
0.16666500 0.83333501 0.13837001
0.66666500 0.33333501 0.13837001
0.66666500 0.83333501 0.13837001
0.00078633 0.00081280 0.20583181
0.00070507 0.50087513 0.20577521
0.50008487 0.00078081 0.20576536
0.49993408 0.49978326 0.20584340
0.33351324 0.16671123 0.27905870
0.33503831 0.66883301 0.27846615
0.83360028 0.16754563 0.27824211
0.83392651 0.66832458 0.27853659
0.16420118 0.33792779 0.36587087
0.16720140 0.83425831 0.36977061
0.67367077 0.33715788 0.36672624
0.66731975 0.83561243 0.36833882
0.34790048 0.20014118 0.47522548
0.40274117 0.38177333 0.48995583
0.54131862 0.58946666 0.50116705
0.16783755 0.09136909 0.47266040
0.18523424 0.33429035 0.40778406
0.10603102 0.24227062 0.48043436
0.66232245 0.34363224 0.40869442
0.15082389 0.80250040 0.41108887
0.68703805 0.85873047 0.41002896
0.43618283 0.13522132 0.46102313
0.69211950 0.63331329 0.48545774
0.49407341 0.68433687 0.47869690
0.55148637 0.62329277 0.54801584
Output text
<comment class="example.output" id="position">
<module cmlx:templateRef="position">
<atom id="atom" xFract="0.16666500" yFract="0.33333501" zFract="0.03459000" />
<atom id="atom" xFract="0.16666500" yFract="0.83333501" zFract="0.03459000" />
<atom id="atom" xFract="0.66666500" yFract="0.33333501" zFract="0.03459000" />
<atom id="atom" xFract="0.66666500" yFract="0.83333501" zFract="0.03459000" />
<atom id="atom" xFract="0.33344208" yFract="0.16678690" zFract="0.17241022" />
<atom id="atom" xFract="0.33370785" yFract="0.66723260" zFract="0.17236879" />
<atom id="atom" xFract="0.83356269" yFract="0.16703726" zFract="0.17234065" />
<atom id="atom" xFract="0.83363629" yFract="0.66717655" zFract="0.17245114" />
<atom id="atom" xFract="0.00055589" yFract="0.00179727" zFract="0.31021653" />
<atom id="atom" xFract="0.00128051" yFract="0.50131695" zFract="0.30977472" />
<atom id="atom" xFract="0.50122386" yFract="0.00133435" zFract="0.31014414" />
<atom id="atom" xFract="0.50020908" yFract="0.50086165" zFract="0.30991796" />
<atom id="atom" xFract="0.00000000" yFract="0.00000000" zFract="0.00000000" />
<atom id="atom" xFract="0.00000000" yFract="0.50000000" zFract="0.00000000" />
<atom id="atom" xFract="0.50000000" yFract="0.00000000" zFract="0.00000000" />
<atom id="atom" xFract="0.50000000" yFract="0.50000000" zFract="0.00000000" />
<atom id="atom" xFract="0.33333501" yFract="0.16666500" zFract="0.06918000" />
<atom id="atom" xFract="0.33333501" yFract="0.66666500" zFract="0.06918000" />
<atom id="atom" xFract="0.83333501" yFract="0.16666500" zFract="0.06918000" />
<atom id="atom" xFract="0.83333501" yFract="0.66666500" zFract="0.06918000" />
<atom id="atom" xFract="0.16666500" yFract="0.33333501" zFract="0.13837001" />
<atom id="atom" xFract="0.16666500" yFract="0.83333501" zFract="0.13837001" />
<atom id="atom" xFract="0.66666500" yFract="0.33333501" zFract="0.13837001" />
<atom id="atom" xFract="0.66666500" yFract="0.83333501" zFract="0.13837001" />
<atom id="atom" xFract="0.00078633" yFract="0.00081280" zFract="0.20583181" />
<atom id="atom" xFract="0.00070507" yFract="0.50087513" zFract="0.20577521" />
<atom id="atom" xFract="0.50008487" yFract="0.00078081" zFract="0.20576536" />
<atom id="atom" xFract="0.49993408" yFract="0.49978326" zFract="0.20584340" />
<atom id="atom" xFract="0.33351324" yFract="0.16671123" zFract="0.27905870" />
<atom id="atom" xFract="0.33503831" yFract="0.66883301" zFract="0.27846615" />
<atom id="atom" xFract="0.83360028" yFract="0.16754563" zFract="0.27824211" />
<atom id="atom" xFract="0.83392651" yFract="0.66832458" zFract="0.27853659" />
<atom id="atom" xFract="0.16420118" yFract="0.33792779" zFract="0.36587087" />
<atom id="atom" xFract="0.16720140" yFract="0.83425831" zFract="0.36977061" />
<atom id="atom" xFract="0.67367077" yFract="0.33715788" zFract="0.36672624" />
<atom id="atom" xFract="0.66731975" yFract="0.83561243" zFract="0.36833882" />
<atom id="atom" xFract="0.34790048" yFract="0.20014118" zFract="0.47522548" />
<atom id="atom" xFract="0.40274117" yFract="0.38177333" zFract="0.48995583" />
<atom id="atom" xFract="0.54131862" yFract="0.58946666" zFract="0.50116705" />
<atom id="atom" xFract="0.16783755" yFract="0.09136909" zFract="0.47266040" />
<atom id="atom" xFract="0.18523424" yFract="0.33429035" zFract="0.40778406" />
<atom id="atom" xFract="0.10603102" yFract="0.24227062" zFract="0.48043436" />
<atom id="atom" xFract="0.66232245" yFract="0.34363224" zFract="0.40869442" />
<atom id="atom" xFract="0.15082389" yFract="0.80250040" zFract="0.41108887" />
<atom id="atom" xFract="0.68703805" yFract="0.85873047" zFract="0.41002896" />
<atom id="atom" xFract="0.43618283" yFract="0.13522132" zFract="0.46102313" />
<atom id="atom" xFract="0.69211950" yFract="0.63331329" zFract="0.48545774" />
<atom id="atom" xFract="0.49407341" yFract="0.68433687" zFract="0.47869690" />
<atom id="atom" xFract="0.55148637" yFract="0.62329277" zFract="0.54801584" />
</module>
</comment>
Template definition
<record repeat="1" />
<record id="atom" repeat="*">{F,cc:xFract}{F,cc:yFract}{F,cc:zFract}</record>
<transform process="addChild" elementName="atom" xpath=".//cml:list[@cmlx:templateRef='atom']/cml:list" id="atom" />
<transform process="addAttribute" xpath=".//cml:atom" name="xFract" value="$string(preceding-sibling::cml:scalar[@dictRef='cc:xFract'])" />
<transform process="addAttribute" xpath=".//cml:atom" name="yFract" value="$string(preceding-sibling::cml:scalar[@dictRef='cc:yFract'])" />
<transform process="addAttribute" xpath=".//cml:atom" name="zFract" value="$string(preceding-sibling::cml:scalar[@dictRef='cc:zFract'])" />
<transform process="move" xpath=".//cml:atom" to="." />
<transform process="delete" xpath=".//cml:list" />
<transform process="createMoleculeVasp" xpath="." incar="//cml:module[@cmlx:templateRef='incar']" potcar="//cml:module[@cmlx:templateRef='potcar']" lattice="./preceding::cml:module[@cmlx:templateRef='lattice']" id="initial" />
<transform process="delete" xpath="./preceding::cml:module[@cmlx:templateRef='lattice']" />