<?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">2025-11-09T10:36:50.000</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="0.06205148"
                        yFract="0.00781322"
                        z3="8.32588375"
                        zFract="0.42169019"/>
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                        id="a2"
                        x3="3.0602126"
                        xFract="0.33653799"
                        y3="0.0450301"
                        yFract="0.00566997"
                        z3="8.3531217"
                        zFract="0.42306974"/>
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                        x3="6.17988977"
                        xFract="0.6800291"
                        y3="0.09750592"
                        yFract="0.01227747"
                        z3="8.23455535"
                        zFract="0.41706458"/>
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                        y3="2.6499892"
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                        z3="8.35026966"
                        zFract="0.42292529"/>
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                        xFract="0.66381838"
                        y3="2.66477018"
                        yFract="0.33553486"
                        z3="8.35062328"
                        zFract="0.4229432"/>
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                        id="a6"
                        x3="-3.02797268"
                        xFract="0.00304066"
                        y3="5.2928995"
                        yFract="0.66645608"
                        z3="8.3572723"
                        zFract="0.42327996"/>
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                        xFract="0.33264787"
                        y3="5.23614682"
                        yFract="0.65931006"
                        z3="8.3290128"
                        zFract="0.42184867"/>
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                        id="a8"
                        x3="3.14364267"
                        xFract="0.67030813"
                        y3="5.20203503"
                        yFract="0.65501487"
                        z3="8.26282354"
                        zFract="0.41849631"/>
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                        id="a9"
                        x3="1.50326226"
                        xFract="0.22010423"
                        y3="0.89234644"
                        yFract="0.11235991"
                        z3="5.84298171"
                        zFract="0.29593592"/>
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                        xFract="0.54862761"
                        y3="0.85804659"
                        yFract="0.10804104"
                        z3="5.77518114"
                        zFract="0.29250195"/>
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                        xFract="0.8852493"
                        y3="0.8648962"
                        yFract="0.10890351"
                        z3="5.75806382"
                        zFract="0.29163499"/>
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                        id="a12"
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                        xFract="0.21803606"
                        y3="3.49489987"
                        yFract="0.44006074"
                        z3="5.83558598"
                        zFract="0.29556134"/>
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                        id="a13"
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                        xFract="0.54696839"
                        y3="3.49148884"
                        yFract="0.43963124"
                        z3="5.8383304"
                        zFract="0.29570034"/>
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                        id="a14"
                        x3="6.08386466"
                        xFract="0.88330674"
                        y3="3.49263057"
                        yFract="0.439775"
                        z3="5.81988154"
                        zFract="0.29476594"/>
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                        xFract="0.21687672"
                        y3="6.15481655"
                        yFract="0.77498447"
                        z3="5.84216154"
                        zFract="0.29589438"/>
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                        x3="1.4913296"
                        xFract="0.55024441"
                        y3="6.15686722"
                        yFract="0.77524268"
                        z3="5.83633684"
                        zFract="0.29559937"/>
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                        id="a17"
                        x3="4.55480294"
                        xFract="0.88475085"
                        y3="6.16398098"
                        yFract="0.77613841"
                        z3="5.80169369"
                        zFract="0.29384476"/>
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                        id="a18"
                        x3="3.04778781"
                        xFract="0.77666774"
                        y3="7.05744635"
                        yFract="0.88863921"
                        z3="3.15878426"
                        zFract="0.15998642"/>
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                        id="a19"
                        x3="-0.02817328"
                        xFract="0.44240218"
                        y3="7.07578807"
                        yFract="0.89094871"
                        z3="3.1822345"
                        zFract="0.16117413"/>
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                        id="a20"
                        x3="-3.0599528"
                        xFract="0.11219015"
                        y3="7.08199018"
                        yFract="0.89172965"
                        z3="3.2218968"
                        zFract="0.16318295"/>
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                        xFract="0.77466631"
                        y3="4.43301985"
                        yFract="0.55818423"
                        z3="3.22253769"
                        zFract="0.16321541"/>
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                        xFract="0.44111737"
                        y3="4.43395373"
                        yFract="0.55830182"
                        z3="3.22198742"
                        zFract="0.16318754"/>
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                        x3="-1.56344294"
                        xFract="0.10850864"
                        y3="4.43148302"
                        yFract="0.55799072"
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                        zFract="0.16291989"/>
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                        id="a24"
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                        xFract="0.77648028"
                        y3="1.79012567"
                        yFract="0.22540389"
                        z3="3.17581057"
                        zFract="0.16084877"/>
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                        id="a25"
                        x3="3.02803494"
                        xFract="0.44272045"
                        y3="1.78733546"
                        yFract="0.22505256"
                        z3="3.18057303"
                        zFract="0.16108998"/>
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                        id="a26"
                        x3="-0.02584114"
                        xFract="0.1094413"
                        y3="1.78309268"
                        yFract="0.22451833"
                        z3="3.17954871"
                        zFract="0.1610381"/>
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                        z3="7.04032219"
                        zFract="0.35657894"/>
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                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a38" 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 a59" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a50 a63" order="S"/>
               </bondArray>
               <formula concise="C18HO18Ti26">
                  <atomArray count="18 1 18 26" elementType="C H O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1748.7237999999988</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">441.0000</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 H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Ti C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 18 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">-571.84834394</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-571.82140536</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-571.83936442</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5496</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3090349E-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>
               </crystal>
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                        y3="0.06169723"
                        yFract="0.00776861"
                        z3="8.32594531"
                        zFract="0.42169332"/>
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                        x3="3.06024903"
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                        yFract="0.00564469"
                        z3="8.35313278"
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                        x3="-3.02780082"
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                        x3="3.14356858"
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                        z3="8.26288875"
                        zFract="0.41849962"/>
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                        x3="1.50325387"
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                        z3="5.84296994"
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                        yFract="0.10886951"
                        z3="5.75804518"
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                        x3="-0.01844165"
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                        z3="5.83530446"
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                        yFract="0.22502306"
                        z3="3.18052022"
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                        z3="3.17942997"
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         </module>
      </module>
   </module>
</module>
