<?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">2026-03-19T17:43:04.000</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="0.06030118"
                        yFract="0.00759283"
                        z3="8.36924274"
                        zFract="0.42388624"/>
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                        id="a2"
                        x3="3.02565677"
                        xFract="0.33368928"
                        y3="0.05963446"
                        yFract="0.00750888"
                        z3="8.35720418"
                        zFract="0.42327651"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.14156446"
                        xFract="0.67059984"
                        y3="0.01411562"
                        yFract="0.00177737"
                        z3="8.32119967"
                        zFract="0.42145295"/>
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                        y3="2.62164987"
                        yFract="0.33010536"
                        z3="8.30182342"
                        zFract="0.42047158"/>
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                        xFract="0.66684905"
                        y3="2.70047058"
                        yFract="0.34003008"
                        z3="8.36013223"
                        zFract="0.42342481"/>
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                        id="a6"
                        x3="-3.01194031"
                        xFract="0.00376765"
                        y3="5.27667793"
                        yFract="0.66441354"
                        z3="8.36908024"
                        zFract="0.42387801"/>
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                        id="a7"
                        x3="0.07171384"
                        xFract="0.33891037"
                        y3="5.258944"
                        yFract="0.66218057"
                        z3="8.30639181"
                        zFract="0.42070296"/>
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                        id="a8"
                        x3="3.09222258"
                        xFract="0.66653642"
                        y3="5.23118848"
                        yFract="0.65868573"
                        z3="8.35842752"
                        zFract="0.42333847"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.49436809"
                        xFract="0.21785211"
                        y3="0.87197955"
                        yFract="0.10979541"
                        z3="5.80148578"
                        zFract="0.29383423"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.55802512"
                        xFract="0.55079191"
                        y3="0.85389109"
                        yFract="0.1075178"
                        z3="5.79658412"
                        zFract="0.29358597"/>
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                        id="a11"
                        x3="7.59578713"
                        xFract="0.8814795"
                        y3="0.84488066"
                        yFract="0.10638325"
                        z3="5.77057761"
                        zFract="0.29226879"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="-0.02990127"
                        xFract="0.21755635"
                        y3="3.50739377"
                        yFract="0.44163391"
                        z3="5.7969405"
                        zFract="0.29360402"/>
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                        id="a13"
                        x3="2.97069224"
                        xFract="0.54314778"
                        y3="3.48181511"
                        yFract="0.43841317"
                        z3="5.83773749"
                        zFract="0.29567031"/>
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                        id="a14"
                        x3="6.06188158"
                        xFract="0.88114985"
                        y3="3.49644695"
                        yFract="0.44025554"
                        z3="5.8418875"
                        zFract="0.2958805"/>
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                        id="a15"
                        x3="-1.57682747"
                        xFract="0.21562393"
                        y3="6.15605453"
                        yFract="0.77514035"
                        z3="5.83876635"
                        zFract="0.29572242"/>
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                        id="a16"
                        x3="1.47575617"
                        xFract="0.55005845"
                        y3="6.18088745"
                        yFract="0.77826719"
                        z3="5.7591379"
                        zFract="0.29168939"/>
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                        id="a17"
                        x3="4.53091942"
                        xFract="0.88143024"
                        y3="6.15260482"
                        yFract="0.77470598"
                        z3="5.84672045"
                        zFract="0.29612528"/>
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                        id="a18"
                        x3="3.03215436"
                        xFract="0.7743855"
                        y3="7.04827382"
                        yFract="0.88748425"
                        z3="3.15745134"
                        zFract="0.15991891"/>
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                        id="a19"
                        x3="-0.06497221"
                        xFract="0.4381267"
                        y3="7.07161518"
                        yFract="0.89042328"
                        z3="3.18250953"
                        zFract="0.16118806"/>
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                        id="a20"
                        x3="-3.11012801"
                        xFract="0.10719138"
                        y3="7.08949714"
                        yFract="0.89267489"
                        z3="3.22505072"
                        zFract="0.16334269"/>
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                        id="a21"
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                        xFract="0.7738848"
                        y3="4.42536787"
                        yFract="0.55722073"
                        z3="3.26489308"
                        zFract="0.16536063"/>
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                        xFract="0.43911764"
                        y3="4.42661974"
                        yFract="0.55737836"
                        z3="3.18386121"
                        zFract="0.16125652"/>
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                        id="a23"
                        x3="-1.57149443"
                        xFract="0.10739693"
                        y3="4.42777052"
                        yFract="0.55752326"
                        z3="3.22012121"
                        zFract="0.16309302"/>
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                        id="a24"
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                        xFract="0.77542914"
                        y3="1.79507162"
                        yFract="0.22602666"
                        z3="3.18354768"
                        zFract="0.16124064"/>
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                        id="a25"
                        x3="3.02635638"
                        xFract="0.442295"
                        y3="1.78348508"
                        yFract="0.22456774"
                        z3="3.18442037"
                        zFract="0.16128484"/>
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                        id="a26"
                        x3="-0.05613477"
                        xFract="0.10569779"
                        y3="1.77610194"
                        yFract="0.22363809"
                        z3="3.18488198"
                        zFract="0.16130822"/>
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                        yFract="0.88769624"
                        z3="7.04672875"
                        zFract="0.35690342"/>
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                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a36" 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 a38" 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 a44" 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="a22 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 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a39" 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"/>
               </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">-573.34897711</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-573.33217983</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-573.34337802</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7830</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1068047E-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>
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                        yFract="0.00822325"
                        z3="8.36950533"
                        zFract="0.42389955"/>
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                        yFract="0.00412531"
                        z3="8.42147239"
                        zFract="0.42653158"/>
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                        yFract="0.65877189"
                        z3="8.35900039"
                        zFract="0.42336749"/>
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                        z3="5.80274951"
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                        z3="5.76482693"
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         </module>
      </module>
   </module>
</module>
