<?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">2025-11-09T10:36:40.000</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">19.744077409</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="7.8953203"
                        yFract="0.99414021"
                        z3="8.29379232"
                        zFract="0.42006482"/>
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                        id="a2"
                        x3="-1.39077249"
                        xFract="0.3460587"
                        y3="7.90558666"
                        yFract="0.9954329"
                        z3="8.30062318"
                        zFract="0.42041079"/>
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                        id="a3"
                        x3="6.17160746"
                        xFract="0.67361496"
                        y3="0.00997092"
                        yFract="0.00125549"
                        z3="8.50517143"
                        zFract="0.43077077"/>
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                        x3="7.62341596"
                        xFract="0.99612278"
                        y3="2.6179874"
                        yFract="0.3296442"
                        z3="8.29752731"
                        zFract="0.42025399"/>
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                        id="a5"
                        x3="4.71289566"
                        xFract="0.67929099"
                        y3="2.62669033"
                        yFract="0.33074003"
                        z3="8.29663981"
                        zFract="0.42020904"/>
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                        id="a6"
                        x3="-3.01901056"
                        xFract="0.00504093"
                        y3="5.30914838"
                        yFract="0.66850206"
                        z3="8.37286716"
                        zFract="0.42406981"/>
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                        id="a7"
                        x3="0.06002438"
                        xFract="0.34636614"
                        y3="5.39761607"
                        yFract="0.67964148"
                        z3="8.36112318"
                        zFract="0.423475"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.06622114"
                        xFract="0.67285881"
                        y3="5.37664734"
                        yFract="0.6770012"
                        z3="8.35425224"
                        zFract="0.423127"/>
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                        id="a9"
                        x3="1.50252765"
                        xFract="0.21772742"
                        y3="0.85586623"
                        yFract="0.1077665"
                        z3="5.83978791"
                        zFract="0.29577416"/>
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                        id="a10"
                        x3="4.53082107"
                        xFract="0.54950843"
                        y3="0.88062346"
                        yFract="0.11088381"
                        z3="5.77487274"
                        zFract="0.29248633"/>
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                        id="a11"
                        x3="7.61671501"
                        xFract="0.88521324"
                        y3="0.86793817"
                        yFract="0.10928654"
                        z3="5.80096098"
                        zFract="0.29380765"/>
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                        x3="-0.0368916"
                        xFract="0.21728054"
                        y3="3.51512048"
                        yFract="0.44260682"
                        z3="5.83748082"
                        zFract="0.29565731"/>
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                        id="a13"
                        x3="3.03089645"
                        xFract="0.55187363"
                        y3="3.51613727"
                        yFract="0.44273485"
                        z3="5.80869316"
                        zFract="0.29419927"/>
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                        id="a14"
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                        xFract="0.88457557"
                        y3="3.52081185"
                        yFract="0.44332345"
                        z3="5.80175865"
                        zFract="0.29384805"/>
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                        x3="-1.56857552"
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                        y3="6.14160146"
                        yFract="0.77332049"
                        z3="5.79866692"
                        zFract="0.29369146"/>
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                        id="a16"
                        x3="1.49809818"
                        xFract="0.54979901"
                        y3="6.13806908"
                        yFract="0.77287571"
                        z3="5.81414608"
                        zFract="0.29447545"/>
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                        id="a17"
                        x3="4.55545922"
                        xFract="0.88375363"
                        y3="6.1470047"
                        yFract="0.77400084"
                        z3="5.80261179"
                        zFract="0.29389126"/>
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                        id="a18"
                        x3="3.03588528"
                        xFract="0.77468857"
                        y3="7.04662557"
                        yFract="0.88727671"
                        z3="3.22210707"
                        zFract="0.1631936"/>
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                        id="a19"
                        x3="-0.04685233"
                        xFract="0.44077922"
                        y3="7.0823625"
                        yFract="0.89177653"
                        z3="3.22406489"
                        zFract="0.16329276"/>
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                        id="a20"
                        x3="-3.0788695"
                        xFract="0.10964442"
                        y3="7.07431922"
                        yFract="0.89076376"
                        z3="3.18624472"
                        zFract="0.16137724"/>
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                        xFract="0.77434583"
                        y3="4.39942237"
                        yFract="0.5539538"
                        z3="3.22233275"
                        zFract="0.16320503"/>
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                        xFract="0.44080458"
                        y3="4.43723872"
                        yFract="0.55871545"
                        z3="3.22521913"
                        zFract="0.16335122"/>
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                        id="a23"
                        x3="-1.52783324"
                        xFract="0.10879914"
                        y3="4.37441942"
                        yFract="0.55080555"
                        z3="3.2176301"
                        zFract="0.16296685"/>
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                        id="a24"
                        x3="6.09320817"
                        xFract="0.77495856"
                        y3="1.75547542"
                        yFract="0.2210409"
                        z3="3.22158879"
                        zFract="0.16316735"/>
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                        id="a25"
                        x3="3.0211349"
                        xFract="0.44201944"
                        y3="1.78815204"
                        yFract="0.22515538"
                        z3="3.21871524"
                        zFract="0.16302181"/>
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                        id="a26"
                        x3="-0.02003257"
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                        y3="1.72462885"
                        yFract="0.21715685"
                        z3="3.25695971"
                        zFract="0.16495882"/>
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                        y3="7.04881529"
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                        z3="7.06671134"
                        zFract="0.3579155"/>
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                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
               </bondArray>
               <formula concise="C18O15RuTi26">
                  <atomArray count="18 15 1 26" elementType="C O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1801.795599999999</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">430.0000</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="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Ru</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 101.070</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 8.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 15 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">-556.83532768</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-556.92725657</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-556.86597064</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3910</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1042486E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <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>
               </crystal>
               <atomArray>
                  <atom elementType="Ti"
                        id="a1"
                        x3="4.55181115"
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                        y3="7.89537595"
                        yFract="0.99414721"
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                        z3="5.81416051"
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                        z3="3.21766975"
                        zFract="0.16296886"/>
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                        z3="3.21872774"
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                        z3="7.06690573"
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               <formula concise="C18O15RuTi26">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1801.795599999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
