<?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">2026-02-25T11:04:37.000</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>
               </crystal>
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                        y3="7.87495952"
                        yFract="0.99157648"
                        z3="8.25423329"
                        zFract="0.41806123"/>
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                        id="a2"
                        x3="5.99604012"
                        xFract="0.66430555"
                        y3="0.16755502"
                        yFract="0.02109771"
                        z3="8.35488524"
                        zFract="0.42315906"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="7.63540327"
                        xFract="0.99868371"
                        y3="2.6392472"
                        yFract="0.33232113"
                        z3="8.26132793"
                        zFract="0.41842056"/>
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                        x3="4.70215563"
                        xFract="0.68043935"
                        y3="2.66487478"
                        yFract="0.33554803"
                        z3="8.24053682"
                        zFract="0.41736753"/>
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                        id="a5"
                        x3="-2.90757977"
                        xFract="0.01244625"
                        y3="5.23511748"
                        yFract="0.65918045"
                        z3="8.28320673"
                        zFract="0.41952868"/>
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                        id="a6"
                        x3="-0.06412261"
                        xFract="0.32453977"
                        y3="5.26730011"
                        yFract="0.66323273"
                        z3="8.22247257"
                        zFract="0.41645261"/>
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                        id="a7"
                        x3="1.50054211"
                        xFract="0.21563911"
                        y3="0.82709765"
                        yFract="0.1041441"
                        z3="5.91032303"
                        zFract="0.29934663"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.55605269"
                        xFract="0.55112305"
                        y3="0.86351297"
                        yFract="0.10872934"
                        z3="5.80782027"
                        zFract="0.29415506"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="7.64393915"
                        xFract="0.8958794"
                        y3="0.99115515"
                        yFract="0.12480142"
                        z3="5.84783678"
                        zFract="0.29618182"/>
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                        id="a10"
                        x3="-0.05331673"
                        xFract="0.21479899"
                        y3="3.50509126"
                        yFract="0.44134399"
                        z3="5.75907807"
                        zFract="0.29168636"/>
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                        id="a11"
                        x3="3.06416326"
                        xFract="0.55686899"
                        y3="3.53882319"
                        yFract="0.44559135"
                        z3="5.90029206"
                        zFract="0.29883858"/>
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                        id="a12"
                        x3="6.09962471"
                        xFract="0.88417695"
                        y3="3.48009911"
                        yFract="0.4381971"
                        z3="5.79436212"
                        zFract="0.29347343"/>
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                        id="a13"
                        x3="-1.56004727"
                        xFract="0.21618539"
                        y3="6.13685326"
                        yFract="0.77272262"
                        z3="5.80184374"
                        zFract="0.29385236"/>
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                        x3="1.4016697"
                        xFract="0.53505601"
                        y3="6.07187727"
                        yFract="0.76454116"
                        z3="5.91213258"
                        zFract="0.29943828"/>
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                        y3="6.05207909"
                        yFract="0.76204827"
                        z3="5.97983127"
                        zFract="0.30286709"/>
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                        id="a16"
                        x3="3.02931966"
                        xFract="0.77621379"
                        y3="7.08268311"
                        yFract="0.8918169"
                        z3="2.82107978"
                        zFract="0.14288233"/>
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                        id="a17"
                        x3="-0.07643987"
                        xFract="0.43674249"
                        y3="7.0700303"
                        yFract="0.89022372"
                        z3="3.30962803"
                        zFract="0.16762637"/>
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                        id="a18"
                        x3="-3.02417158"
                        xFract="0.11549381"
                        y3="7.07302144"
                        yFract="0.89060035"
                        z3="3.26541748"
                        zFract="0.16538719"/>
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                        id="a19"
                        x3="4.58799086"
                        xFract="0.77425382"
                        y3="4.35193038"
                        yFract="0.54797384"
                        z3="3.2913454"
                        zFract="0.16670039"/>
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                        id="a20"
                        x3="1.44714208"
                        xFract="0.43458121"
                        y3="4.39677202"
                        yFract="0.55362008"
                        z3="3.26179168"
                        zFract="0.16520355"/>
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                        id="a21"
                        x3="-1.58643394"
                        xFract="0.10537858"
                        y3="4.42211861"
                        yFract="0.5568116"
                        z3="3.26078848"
                        zFract="0.16515274"/>
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                        id="a22"
                        x3="6.04848772"
                        xFract="0.77126299"
                        y3="1.77476437"
                        yFract="0.22346967"
                        z3="3.25609433"
                        zFract="0.16491499"/>
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                        id="a23"
                        x3="3.01802776"
                        xFract="0.44186606"
                        y3="1.7916212"
                        yFract="0.2255922"
                        z3="3.21581147"
                        zFract="0.16287474"/>
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                        id="a24"
                        x3="-0.00497986"
                        xFract="0.11266968"
                        y3="1.79877324"
                        yFract="0.22649275"
                        z3="3.28342408"
                        zFract="0.16629919"/>
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                        id="a25"
                        x3="3.15103058"
                        xFract="0.78015997"
                        y3="6.9349115"
                        yFract="0.87321022"
                        z3="5.01874941"
                        zFract="0.25419012"/>
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                        x3="-0.0168714"
                        xFract="0.44174711"
                        y3="7.04695865"
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                        z3="7.06773527"
                        zFract="0.35796736"/>
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                        y3="7.03920819"
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                        z3="7.07246456"
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                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <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 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C19O13RuTi24">
                  <atomArray count="19 13 1 24" elementType="C 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">402.0000</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 C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Ru C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 101.070 12.011</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 8.000 4.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">24 18 13 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">-517.76671931</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-517.77645962</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-517.76996608</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1196</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3057656E-05</array>
                  </module>
               </property>
            </propertyList>
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               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.74407708723467</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>
               </crystal>
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                        z3="8.2458812"
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                        id="a8"
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                        z3="5.83431958"
                        zFract="0.29549721"/>
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                        z3="5.8409507"
                        zFract="0.29583306"/>
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                        y3="3.54274997"
                        yFract="0.44608579"
                        z3="5.85590594"
                        zFract="0.29659051"/>
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                        z3="5.78159667"
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                        yFract="0.34098106"
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
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                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
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                  <bond atomRefs2="a14 a41" order="S"/>
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                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C19O13RuTi24">
                  <atomArray count="19 13 1 24" elementType="C O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1686.0734999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
