<?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">2025-10-19T20:50:02.000</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>
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                        y3="0.00854504"
                        yFract="0.00107595"
                        z3="8.34880821"
                        zFract="0.42285127"/>
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                        id="a2"
                        x3="-1.52946393"
                        xFract="0.33307346"
                        y3="7.93955343"
                        yFract="0.99970983"
                        z3="8.26456418"
                        zFract="0.41858447"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.1206115"
                        xFract="0.66756742"
                        y3="0.00224111"
                        yFract="0.00028219"
                        z3="8.25882102"
                        zFract="0.41829359"/>
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                        y3="2.59571351"
                        yFract="0.32683958"
                        z3="8.18295361"
                        zFract="0.41445105"/>
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                        xFract="0.67976655"
                        y3="2.71364231"
                        yFract="0.3416886"
                        z3="8.32472596"
                        zFract="0.42163155"/>
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                        id="a6"
                        x3="-2.98735686"
                        xFract="0.00722686"
                        y3="5.28904325"
                        yFract="0.66597052"
                        z3="8.19016632"
                        zFract="0.41481636"/>
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                        x3="0.03608492"
                        xFract="0.3400314"
                        y3="5.33846122"
                        yFract="0.67219299"
                        z3="8.18495369"
                        zFract="0.41455235"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.1251999"
                        xFract="0.67347674"
                        y3="5.28430815"
                        yFract="0.6653743"
                        z3="8.33977134"
                        zFract="0.42239357"/>
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                        id="a9"
                        x3="1.50068357"
                        xFract="0.21612382"
                        y3="0.83358916"
                        yFract="0.10496148"
                        z3="5.75810607"
                        zFract="0.29163713"/>
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                        id="a10"
                        x3="4.59064984"
                        xFract="0.55426353"
                        y3="0.85252565"
                        yFract="0.10734587"
                        z3="5.78118196"
                        zFract="0.29280588"/>
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                        id="a11"
                        x3="7.63876091"
                        xFract="0.88577101"
                        y3="0.83861302"
                        yFract="0.10559406"
                        z3="5.78720647"
                        zFract="0.29311101"/>
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                        id="a12"
                        x3="-0.03063986"
                        xFract="0.21629215"
                        y3="3.48859285"
                        yFract="0.43926659"
                        z3="5.76802786"
                        zFract="0.29213965"/>
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                        id="a13"
                        x3="3.03568628"
                        xFract="0.55278092"
                        y3="3.52225219"
                        yFract="0.44350481"
                        z3="5.75438155"
                        zFract="0.29144849"/>
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                        id="a14"
                        x3="6.08707767"
                        xFract="0.88497234"
                        y3="3.51352139"
                        yFract="0.44240547"
                        z3="5.75740989"
                        zFract="0.29160187"/>
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                        x3="-1.57797135"
                        xFract="0.21508007"
                        y3="6.14939726"
                        yFract="0.7743021"
                        z3="5.74562228"
                        zFract="0.29100485"/>
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                        id="a16"
                        x3="1.51307048"
                        xFract="0.55464618"
                        y3="6.18912736"
                        yFract="0.77930472"
                        z3="5.77662601"
                        zFract="0.29257513"/>
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                        x3="4.5516803"
                        xFract="0.88389008"
                        y3="6.15571732"
                        yFract="0.77509789"
                        z3="5.79737783"
                        zFract="0.29362617"/>
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                        id="a18"
                        x3="2.99431004"
                        xFract="0.77040191"
                        y3="7.05054789"
                        yFract="0.88777059"
                        z3="3.34003114"
                        zFract="0.16916623"/>
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                        id="a19"
                        x3="-0.06410239"
                        xFract="0.43703804"
                        y3="7.05281664"
                        yFract="0.88805626"
                        z3="3.34757101"
                        zFract="0.16954811"/>
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                        id="a20"
                        x3="-3.12151915"
                        xFract="0.10340693"
                        y3="7.04911605"
                        yFract="0.8875903"
                        z3="3.34173347"
                        zFract="0.16925245"/>
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                        id="a21"
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                        xFract="0.77023821"
                        y3="4.40581263"
                        yFract="0.55475843"
                        z3="3.3466768"
                        zFract="0.16950282"/>
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                        xFract="0.43687024"
                        y3="4.40371153"
                        yFract="0.55449387"
                        z3="3.34124659"
                        zFract="0.16922779"/>
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                        id="a23"
                        x3="-1.59160541"
                        xFract="0.10365047"
                        y3="4.40309604"
                        yFract="0.55441637"
                        z3="3.34700653"
                        zFract="0.16951952"/>
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                        id="a24"
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                        xFract="0.77025297"
                        y3="1.75602849"
                        yFract="0.22111054"
                        z3="3.3471396"
                        zFract="0.16952626"/>
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                        id="a25"
                        x3="2.99465494"
                        xFract="0.43703864"
                        y3="1.75490305"
                        yFract="0.22096883"
                        z3="3.33999718"
                        zFract="0.16916451"/>
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                        id="a26"
                        x3="-0.06294678"
                        xFract="0.10368987"
                        y3="1.75600745"
                        yFract="0.22110789"
                        z3="3.34099524"
                        zFract="0.16921506"/>
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                        zFract="0.35635859"/>
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                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <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="a16 a18" 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 a55" order="S"/>
                  <bond atomRefs2="a18 a38" 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 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" 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="a46 a63" order="S"/>
                  <bond atomRefs2="a46 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">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-586.29851759</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-586.28622745</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-586.29442088</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2669</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5174703E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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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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                        y3="0.00129423"
                        yFract="0.00016296"
                        z3="8.36442542"
                        zFract="0.42364226"/>
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                        x3="-1.52936799"
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                        yFract="1.00026361"
                        z3="8.26629391"
                        zFract="0.41867209"/>
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                        id="a3"
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                        y3="-0.00082434"
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                        zFract="0.41832208"/>
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                        x3="-3.00262306"
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                        z3="8.23007947"
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                        id="a8"
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                        y3="5.23737196"
                        yFract="0.65946432"
                        z3="8.34056275"
                        zFract="0.42243366"/>
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                        z3="5.77668871"
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                        x3="-0.00853036"
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                        z3="5.7770657"
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                        y3="3.50602021"
                        yFract="0.44146095"
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                        z3="3.22421629"
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                        yFract="0.22486885"
                        z3="3.17923665"
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                        x3="-0.05256843"
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                        y3="1.79142709"
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                        z3="3.22320263"
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            </molecule>
         </module>
      </module>
   </module>
</module>
