<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2026-02-25T11:04:36.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077496266254</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.99</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                        y3="7.86906086"
                        yFract="0.99083375"
                        z3="8.31544467"
                        zFract="0.42116147"/>
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                        id="a2"
                        x3="6.29840702"
                        xFract="0.69582234"
                        y3="0.14443825"
                        yFract="0.01818696"
                        z3="8.32006103"
                        zFract="0.42139528"/>
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                        y3="2.5458816"
                        yFract="0.32056499"
                        z3="8.39910249"
                        zFract="0.42539858"/>
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                        z3="8.29563089"
                        zFract="0.42015794"/>
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                        x3="-2.9452941"
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                        y3="5.25682043"
                        yFract="0.66191318"
                        z3="8.23441102"
                        zFract="0.41705727"/>
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                        yFract="0.66559949"
                        z3="8.18890764"
                        zFract="0.41475261"/>
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                        xFract="0.21780675"
                        y3="0.83336322"
                        yFract="0.10493303"
                        z3="5.89046563"
                        zFract="0.29834089"/>
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                        id="a8"
                        x3="4.52370172"
                        xFract="0.54870907"
                        y3="0.8811971"
                        yFract="0.11095604"
                        z3="5.76841583"
                        zFract="0.2921593"/>
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                        id="a9"
                        x3="7.6636817"
                        xFract="0.88825063"
                        y3="0.83578207"
                        yFract="0.1052376"
                        z3="5.81862779"
                        zFract="0.29470244"/>
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                        y3="3.50409631"
                        yFract="0.44121871"
                        z3="5.73016287"
                        zFract="0.29022186"/>
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                        xFract="0.55553512"
                        y3="3.52908433"
                        yFract="0.44436508"
                        z3="5.83248161"
                        zFract="0.29540411"/>
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                        xFract="0.8811842"
                        y3="3.50535088"
                        yFract="0.44137668"
                        z3="5.75397245"
                        zFract="0.29142777"/>
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                        id="a13"
                        x3="-1.59099303"
                        xFract="0.21386025"
                        y3="6.15351313"
                        yFract="0.77482035"
                        z3="5.75341172"
                        zFract="0.29139937"/>
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                        yFract="0.77691383"
                        z3="5.8603178"
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                        z3="5.94836474"
                        zFract="0.30127337"/>
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                        y3="7.01561348"
                        yFract="0.88337182"
                        z3="3.24241168"
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                        x3="-0.02816688"
                        xFract="0.44382354"
                        y3="7.09888116"
                        yFract="0.89385648"
                        z3="3.2404665"
                        zFract="0.16412347"/>
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                        y3="7.07377139"
                        yFract="0.89069478"
                        z3="3.2568991"
                        zFract="0.16495575"/>
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                        xFract="0.7727981"
                        y3="4.4318794"
                        yFract="0.55804063"
                        z3="3.26604732"
                        zFract="0.16541909"/>
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                        yFract="0.55739807"
                        z3="3.25821168"
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                        id="a21"
                        x3="-1.5828162"
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                        y3="4.44874036"
                        yFract="0.56016368"
                        z3="3.10368387"
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                        xFract="0.77476552"
                        y3="1.72119392"
                        yFract="0.21672434"
                        z3="3.22095007"
                        zFract="0.163135"/>
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                        y3="1.82113306"
                        yFract="0.22930819"
                        z3="3.15073835"
                        zFract="0.15957891"/>
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                        id="a24"
                        x3="-0.00377367"
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                        y3="1.70995198"
                        yFract="0.21530881"
                        z3="3.22778567"
                        zFract="0.16348121"/>
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                        x3="3.03608548"
                        xFract="0.77502395"
                        y3="7.05275477"
                        yFract="0.88804847"
                        z3="7.05500211"
                        zFract="0.35732245"/>
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                        y3="7.04638143"
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                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C19HO13RuTi24">
                  <atomArray count="19 1 13 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1686.0734999999993</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">415</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-06</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">403.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">Ti C O Ru C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">47.880 12.011 16.000 101.070 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.000 4.000 6.000 8.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">24 18 13 1 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-523.45874684</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-523.45491382</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-523.45746917</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4262</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1936918E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.74407708723467</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.99</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
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                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1686.0734999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
