<?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">2025-10-19T21:17:48.000</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="7.93187842"
                        yFract="0.99874343"
                        z3="8.18808194"
                        zFract="0.41471079"/>
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                        id="a2"
                        x3="-1.37625073"
                        xFract="0.34975003"
                        y3="7.93906628"
                        yFract="0.99964849"
                        z3="8.23252704"
                        zFract="0.41696185"/>
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                        id="a3"
                        x3="6.15762218"
                        xFract="0.6732339"
                        y3="0.0281415"
                        yFract="0.00354344"
                        z3="8.36864054"
                        zFract="0.42385574"/>
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                        xFract="0.99194947"
                        y3="2.59310731"
                        yFract="0.32651142"
                        z3="8.19116379"
                        zFract="0.41486688"/>
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                        id="a5"
                        x3="4.74215967"
                        xFract="0.68124868"
                        y3="2.60709895"
                        yFract="0.32827318"
                        z3="8.22383037"
                        zFract="0.41652138"/>
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                        id="a6"
                        x3="-3.01556691"
                        xFract="0.00609969"
                        y3="5.32000085"
                        yFract="0.66986855"
                        z3="8.34959619"
                        zFract="0.42289118"/>
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                        id="a7"
                        x3="0.08662887"
                        xFract="0.3529536"
                        y3="5.45616909"
                        yFract="0.68701419"
                        z3="8.25743578"
                        zFract="0.41822343"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.1071521"
                        xFract="0.68203471"
                        y3="5.45150023"
                        yFract="0.68642631"
                        z3="8.22272865"
                        zFract="0.41646558"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.53109632"
                        xFract="0.22211303"
                        y3="0.87604363"
                        yFract="0.11030714"
                        z3="5.83092499"
                        zFract="0.29532527"/>
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                        id="a10"
                        x3="4.56177428"
                        xFract="0.55172826"
                        y3="0.86227007"
                        yFract="0.10857284"
                        z3="5.75020074"
                        zFract="0.29123674"/>
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                        id="a11"
                        x3="7.61090933"
                        xFract="0.88452082"
                        y3="0.86699571"
                        yFract="0.10916787"
                        z3="5.74843483"
                        zFract="0.2911473"/>
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                        id="a12"
                        x3="-0.01629748"
                        xFract="0.22121902"
                        y3="3.54200811"
                        yFract="0.44599238"
                        z3="5.84087285"
                        zFract="0.29582911"/>
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                        id="a13"
                        x3="3.05416775"
                        xFract="0.55535665"
                        y3="3.5311535"
                        yFract="0.44462562"
                        z3="5.83966629"
                        zFract="0.295768"/>
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                        id="a14"
                        x3="6.09947614"
                        xFract="0.88881696"
                        y3="3.55311345"
                        yFract="0.44739071"
                        z3="5.75755916"
                        zFract="0.29160943"/>
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                        x3="-1.58029693"
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                        y3="6.14562194"
                        yFract="0.77382673"
                        z3="5.75764702"
                        zFract="0.29161388"/>
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                        id="a16"
                        x3="1.50365613"
                        xFract="0.55205653"
                        y3="6.16430024"
                        yFract="0.77617861"
                        z3="5.75504475"
                        zFract="0.29148208"/>
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                        id="a17"
                        x3="4.60167682"
                        xFract="0.88948667"
                        y3="6.15801545"
                        yFract="0.77538726"
                        z3="5.75710998"
                        zFract="0.29158668"/>
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                        id="a18"
                        x3="3.00969116"
                        xFract="0.77083752"
                        y3="7.03082611"
                        yFract="0.88528732"
                        z3="3.35791947"
                        zFract="0.17007224"/>
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                        id="a19"
                        x3="-0.03722848"
                        xFract="0.43750324"
                        y3="7.01365875"
                        yFract="0.88312569"
                        z3="3.34346424"
                        zFract="0.16934011"/>
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                        id="a20"
                        x3="-3.10366663"
                        xFract="0.10448754"
                        y3="7.03535869"
                        yFract="0.88585804"
                        z3="3.35854062"
                        zFract="0.1701037"/>
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                        id="a21"
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                        xFract="0.77060669"
                        y3="4.38434484"
                        yFract="0.55205531"
                        z3="3.35986347"
                        zFract="0.1701707"/>
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                        id="a22"
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                        xFract="0.43747922"
                        y3="4.38080563"
                        yFract="0.55160967"
                        z3="3.36135988"
                        zFract="0.17024649"/>
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                        id="a23"
                        x3="-1.57368911"
                        xFract="0.10435334"
                        y3="4.38322829"
                        yFract="0.55191472"
                        z3="3.35804899"
                        zFract="0.1700788"/>
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                        id="a24"
                        x3="6.06299253"
                        xFract="0.77076141"
                        y3="1.7411441"
                        yFract="0.21923637"
                        z3="3.35666059"
                        zFract="0.17000848"/>
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                        id="a25"
                        x3="3.00835746"
                        xFract="0.43741111"
                        y3="1.73708581"
                        yFract="0.21872537"
                        z3="3.36280811"
                        zFract="0.17031984"/>
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                        id="a26"
                        x3="-0.04782724"
                        xFract="0.10425663"
                        y3="1.7388219"
                        yFract="0.21894397"
                        z3="3.36696897"
                        zFract="0.17053058"/>
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                        y3="7.05218296"
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                        z3="7.04667307"
                        zFract="0.3569006"/>
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                        y3="4.40286517"
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                        z3="7.05157434"
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                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a44" 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 a43" order="S"/>
                  <bond atomRefs2="a23 a56" 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 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C18HAuO15Ti26">
                  <atomArray count="18 1 1 15 26" elementType="C H Au O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1897.6921499999992</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">434.0000</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 Au 04Oct2007|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Au H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 196.966 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 15 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">-554.74636837</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-554.73310352</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-554.74194675</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2951</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2000599E-04</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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                        yFract="0.99578753"
                        z3="8.24933135"
                        zFract="0.41781297"/>
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                        x3="-1.38777218"
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                        yFract="0.99751391"
                        z3="8.26699943"
                        zFract="0.41870782"/>
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                        y3="5.41856112"
                        yFract="0.68227877"
                        z3="8.26153563"
                        zFract="0.41843109"/>
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                        id="a9"
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                        z3="5.84108994"
                        zFract="0.29584011"/>
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                        id="a10"
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                        yFract="0.10828158"
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                        id="a11"
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                        z3="5.75274132"
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                        id="a12"
                        x3="-0.00572262"
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         </module>
      </module>
   </module>
</module>
