<?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">2025-10-31T18:04:21.000</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>
               <atomArray>
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                        xFract="0.99167854"
                        y3="7.91090985"
                        yFract="0.99610317"
                        z3="8.25407889"
                        zFract="0.41805341"/>
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                        id="a2"
                        x3="-1.38627524"
                        xFract="0.34626674"
                        y3="7.90110165"
                        yFract="0.99486817"
                        z3="8.2968643"
                        zFract="0.42022041"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.1707514"
                        xFract="0.67452233"
                        y3="0.02586608"
                        yFract="0.00325693"
                        z3="8.42230099"
                        zFract="0.42657354"/>
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                        id="a4"
                        x3="7.63807789"
                        xFract="0.99902214"
                        y3="2.63864481"
                        yFract="0.33224528"
                        z3="8.26133049"
                        zFract="0.41842069"/>
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                        id="a5"
                        x3="4.72980948"
                        xFract="0.67970802"
                        y3="2.6040187"
                        yFract="0.32788533"
                        z3="8.29489503"
                        zFract="0.42012067"/>
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                        id="a6"
                        x3="-3.01910089"
                        xFract="0.00541312"
                        y3="5.31521659"
                        yFract="0.66926614"
                        z3="8.36519895"
                        zFract="0.42368143"/>
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                        id="a7"
                        x3="0.06811447"
                        xFract="0.34773261"
                        y3="5.40530824"
                        yFract="0.68061004"
                        z3="8.28586271"
                        zFract="0.4196632"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.09999423"
                        xFract="0.67906652"
                        y3="5.41675214"
                        yFract="0.682051"
                        z3="8.27345711"
                        zFract="0.41903488"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.49096718"
                        xFract="0.21695711"
                        y3="0.86365418"
                        yFract="0.10874712"
                        z3="5.80552641"
                        zFract="0.29403888"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.52934999"
                        xFract="0.5495107"
                        y3="0.88320751"
                        yFract="0.11120918"
                        z3="5.75136544"
                        zFract="0.29129573"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="7.59058069"
                        xFract="0.88140617"
                        y3="0.85273372"
                        yFract="0.10737207"
                        z3="5.75711215"
                        zFract="0.29158679"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="-0.03686661"
                        xFract="0.21720487"
                        y3="3.51387527"
                        yFract="0.44245003"
                        z3="5.80051497"
                        zFract="0.29378506"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="3.03490518"
                        xFract="0.55389116"
                        y3="3.54123982"
                        yFract="0.44589564"
                        z3="5.84270885"
                        zFract="0.2959221"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="6.087698"
                        xFract="0.88526113"
                        y3="3.51703399"
                        yFract="0.44284776"
                        z3="5.75734494"
                        zFract="0.29159858"/>
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                        id="a15"
                        x3="-1.57989495"
                        xFract="0.21467747"
                        y3="6.14633425"
                        yFract="0.77391642"
                        z3="5.7513765"
                        zFract="0.29129629"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="1.47883117"
                        xFract="0.54840458"
                        y3="6.1492918"
                        yFract="0.77428882"
                        z3="5.75222214"
                        zFract="0.29133912"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="4.57837774"
                        xFract="0.88640128"
                        y3="6.14936319"
                        yFract="0.77429781"
                        z3="5.76874556"
                        zFract="0.292176"/>
                  <atom elementType="Ti"
                        id="a18"
                        x3="3.05300865"
                        xFract="0.77527264"
                        y3="7.02624422"
                        yFract="0.88471039"
                        z3="3.18496076"
                        zFract="0.16131221"/>
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                        id="a19"
                        x3="-0.05477337"
                        xFract="0.44026708"
                        y3="7.08794745"
                        yFract="0.89247976"
                        z3="3.14295859"
                        zFract="0.15918488"/>
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                        id="a20"
                        x3="-3.08441475"
                        xFract="0.10904835"
                        y3="7.07445606"
                        yFract="0.89078099"
                        z3="3.18369023"
                        zFract="0.16124786"/>
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                        id="a21"
                        x3="4.58433822"
                        xFract="0.77524975"
                        y3="4.37354002"
                        yFract="0.55069482"
                        z3="3.22223462"
                        zFract="0.16320006"/>
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                        id="a22"
                        x3="1.48109274"
                        xFract="0.44102959"
                        y3="4.4398608"
                        yFract="0.55904561"
                        z3="3.22345697"
                        zFract="0.16326197"/>
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                        id="a23"
                        x3="-1.52861167"
                        xFract="0.1094511"
                        y3="4.38612326"
                        yFract="0.55227924"
                        z3="3.18840018"
                        zFract="0.16148641"/>
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                        id="a24"
                        x3="6.1230579"
                        xFract="0.77858587"
                        y3="1.76138933"
                        yFract="0.22178555"
                        z3="3.1618288"
                        zFract="0.16014062"/>
                  <atom elementType="Ti"
                        id="a25"
                        x3="3.02919579"
                        xFract="0.44297437"
                        y3="1.78935801"
                        yFract="0.22530723"
                        z3="3.18382962"
                        zFract="0.16125492"/>
                  <atom elementType="Ti"
                        id="a26"
                        x3="-0.02350629"
                        xFract="0.10762757"
                        y3="1.75023983"
                        yFract="0.22038166"
                        z3="3.22648216"
                        zFract="0.16341519"/>
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                        x3="3.04171866"
                        xFract="0.77553787"
                        y3="7.05001189"
                        yFract="0.8877031"
                        z3="7.05578418"
                        zFract="0.35736206"/>
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                        x3="-0.01699769"
                        xFract="0.44201935"
                        y3="7.05035061"
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                        z3="7.05563392"
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                        yFract="0.89147548"
                        z3="7.05690169"
                        zFract="0.35741866"/>
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                        y3="4.40153904"
                        yFract="0.55422032"
                        z3="7.05797439"
                        zFract="0.35747299"/>
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                        xFract="0.45008718"
                        y3="4.50281877"
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                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" 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 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a56" 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">-554.38090055</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-554.36563498</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-554.37581203</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2981</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7138755E-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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                        y3="7.91127261"
                        yFract="0.99614884"
                        z3="8.25482377"
                        zFract="0.41809115"/>
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                        id="a2"
                        x3="-1.38679865"
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                        y3="7.90170378"
                        yFract="0.99494398"
                        z3="8.29768245"
                        zFract="0.42026186"/>
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                        y3="0.02749866"
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                        z3="8.26160217"
                        zFract="0.41843446"/>
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                        y3="2.60453435"
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                        z3="8.29589687"
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                        id="a6"
                        x3="-3.0190619"
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                        z3="8.36693202"
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                        y3="5.40618097"
                        yFract="0.68071992"
                        z3="8.28732611"
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                        x3="3.10001228"
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                        y3="5.41617912"
                        yFract="0.68197884"
                        z3="8.27589146"
                        zFract="0.41915818"/>
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                        x3="1.4902626"
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                        y3="0.86515827"
                        yFract="0.10893651"
                        z3="5.80639957"
                        zFract="0.29408311"/>
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                        z3="5.75827426"
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                        id="a12"
                        x3="-0.03720642"
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                        z3="5.80134871"
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                        yFract="0.44595618"
                        z3="5.84332904"
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                        z3="5.75202762"
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                        y3="1.79053979"
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                        z3="3.18445056"
                        zFract="0.16128637"/>
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                        x3="-0.02412989"
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            </molecule>
         </module>
      </module>
   </module>
</module>
