<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-06-13T12:04:52.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.950406625</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.053522401</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        z3="10.05876662"
                        zFract="0.501596"/>
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                        y3="0.03394531"
                        yFract="0.00341145"
                        z3="9.30486708"
                        zFract="0.46400163"/>
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                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a111 a114" order="S"/>
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                  <bond atomRefs2="a114 a117" order="S"/>
                  <bond atomRefs2="a114 a116" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
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                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a119" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
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                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
               </bondArray>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0150</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
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                  <bond atomRefs2="a105 a117" order="S"/>
                  <bond atomRefs2="a105 a119" order="S"/>
                  <bond atomRefs2="a105 a120" order="S"/>
                  <bond atomRefs2="a106 a109" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
                  <bond atomRefs2="a107 a108" order="S"/>
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                  <bond atomRefs2="a109 a112" order="S"/>
                  <bond atomRefs2="a109 a110" order="S"/>
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                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a111 a114" order="S"/>
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                  <bond atomRefs2="a112 a113" order="S"/>
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                  <bond atomRefs2="a113 a116" order="S"/>
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                  <bond atomRefs2="a114 a116" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a115 a118" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a119" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
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                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
               </bondArray>
               <formula concise="CH3Ni120O">
                  <atomArray count="1 3 120 1" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7071.21810000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
