<?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">2025-11-09T10:37:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077409</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">120.0</scalar>
               </crystal>
               <atomArray>
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                        y3="0.01020521"
                        yFract="0.00128499"
                        z3="8.30373485"
                        zFract="0.42056839"/>
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                        id="a2"
                        x3="-1.48390289"
                        xFract="0.33678475"
                        y3="7.91958847"
                        yFract="0.99719594"
                        z3="8.34606161"
                        zFract="0.42271216"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.16134442"
                        xFract="0.67686495"
                        y3="0.07936894"
                        yFract="0.00999375"
                        z3="8.20394611"
                        zFract="0.41551428"/>
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                        x3="-1.49187318"
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                        y3="2.66860952"
                        yFract="0.33601829"
                        z3="8.34398611"
                        zFract="0.42260704"/>
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                        id="a5"
                        x3="4.59065997"
                        xFract="0.66938152"
                        y3="2.68100954"
                        yFract="0.33757964"
                        z3="8.34940626"
                        zFract="0.42288156"/>
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                        id="a6"
                        x3="-3.05007034"
                        xFract="0.00091924"
                        y3="5.29747774"
                        yFract="0.66703255"
                        z3="8.26045208"
                        zFract="0.4183762"/>
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                        id="a7"
                        x3="-0.00733743"
                        xFract="0.33210051"
                        y3="5.28769893"
                        yFract="0.66580125"
                        z3="8.25976341"
                        zFract="0.41834132"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.18711174"
                        xFract="0.68026927"
                        y3="5.28496431"
                        yFract="0.66545692"
                        z3="8.22106422"
                        zFract="0.41638128"/>
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                        id="a9"
                        x3="1.49951461"
                        xFract="0.21803324"
                        y3="0.86594254"
                        yFract="0.10903526"
                        z3="5.80069207"
                        zFract="0.29379403"/>
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                        id="a10"
                        x3="4.5203743"
                        xFract="0.54805995"
                        y3="0.87571055"
                        yFract="0.1102652"
                        z3="5.81440117"
                        zFract="0.29448837"/>
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                        id="a11"
                        x3="7.65798491"
                        xFract="0.89118645"
                        y3="0.89133338"
                        yFract="0.11223235"
                        z3="5.78499573"
                        zFract="0.29299904"/>
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                        id="a12"
                        x3="-0.02825522"
                        xFract="0.21754646"
                        y3="3.50438563"
                        yFract="0.44125514"
                        z3="5.79925332"
                        zFract="0.29372116"/>
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                        id="a13"
                        x3="3.00416431"
                        xFract="0.54789866"
                        y3="3.49930141"
                        yFract="0.44061496"
                        z3="5.77052075"
                        zFract="0.29226591"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="6.0792387"
                        xFract="0.88332266"
                        y3="3.50089582"
                        yFract="0.44081572"
                        z3="5.80370048"
                        zFract="0.2939464"/>
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                        x3="-1.56438081"
                        xFract="0.21726736"
                        y3="6.16060005"
                        yFract="0.7757127"
                        z3="5.79703843"
                        zFract="0.29360898"/>
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                        id="a16"
                        x3="1.5074925"
                        xFract="0.55102654"
                        y3="6.14129538"
                        yFract="0.77328195"
                        z3="5.84044736"
                        zFract="0.29580756"/>
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                        id="a17"
                        x3="4.56139032"
                        xFract="0.88676725"
                        y3="6.18459923"
                        yFract="0.77873456"
                        z3="5.77611069"
                        zFract="0.29254903"/>
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                        id="a18"
                        x3="3.01459342"
                        xFract="0.7743514"
                        y3="7.07814863"
                        yFract="0.89124594"
                        z3="3.22142807"
                        zFract="0.16315921"/>
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                        id="a19"
                        x3="-0.02714518"
                        xFract="0.44249437"
                        y3="7.07547166"
                        yFract="0.89090887"
                        z3="3.26354673"
                        zFract="0.16529244"/>
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                        id="a20"
                        x3="-3.05712339"
                        xFract="0.11197078"
                        y3="7.07360509"
                        yFract="0.89067384"
                        z3="3.16116579"
                        zFract="0.16010704"/>
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                        x3="4.54925366"
                        xFract="0.7756165"
                        y3="4.44013361"
                        yFract="0.55907996"
                        z3="3.22194497"
                        zFract="0.16318539"/>
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                        xFract="0.4413414"
                        y3="4.44775374"
                        yFract="0.56003945"
                        z3="3.22503492"
                        zFract="0.16334189"/>
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                        id="a23"
                        x3="-1.54699667"
                        xFract="0.10863065"
                        y3="4.40493521"
                        yFract="0.55464795"
                        z3="3.2122066"
                        zFract="0.16269216"/>
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                        id="a24"
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                        xFract="0.77733868"
                        y3="1.76214952"
                        yFract="0.22188127"
                        z3="3.23675145"
                        zFract="0.16393531"/>
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                        id="a25"
                        x3="3.08072308"
                        xFract="0.44808975"
                        y3="1.78136135"
                        yFract="0.22430033"
                        z3="3.18719579"
                        zFract="0.16142541"/>
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                        id="a26"
                        x3="-0.01818701"
                        xFract="0.10840753"
                        y3="1.75341522"
                        yFract="0.22078149"
                        z3="3.22310178"
                        zFract="0.16324398"/>
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                        yFract="0.88760969"
                        z3="7.04675284"
                        zFract="0.35690464"/>
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                        zFract="0.35705318"/>
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                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
               </bondArray>
               <formula concise="C18HO18RuTi26">
                  <atomArray count="18 1 18 1 26" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1849.7937999999988</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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">449.0000</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="5">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Ru H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 101.070 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 8.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 18 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">-585.70432012</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-585.68966167</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-585.69943397</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1651</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2159115E-04</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">19.744077</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">120.0</scalar>
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                        yFract="0.00131206"
                        z3="8.30370581"
                        zFract="0.42056693"/>
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                        x3="-1.48392156"
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                        z3="8.3460392"
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                        x3="-3.05002887"
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                        y3="5.28510562"
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                        z3="8.22106582"
                        zFract="0.41638137"/>
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                        z3="5.80066415"
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                        z3="5.81435103"
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                        id="a11"
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                        x3="-0.0282045"
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            </molecule>
         </module>
      </module>
   </module>
</module>
