<?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">2025-11-11T00:21:45.000</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="0.05808278"
                        yFract="0.0073135"
                        z3="8.37319609"
                        zFract="0.42408647"/>
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                        x3="3.07075327"
                        xFract="0.3380843"
                        y3="0.05133426"
                        yFract="0.00646376"
                        z3="8.38751232"
                        zFract="0.42481156"/>
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                        y3="0.05915143"
                        yFract="0.00744806"
                        z3="8.35770667"
                        zFract="0.42330196"/>
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                        y3="2.71012907"
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                        z3="8.36692833"
                        zFract="0.42376902"/>
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                        xFract="0.67662004"
                        y3="2.72535012"
                        yFract="0.34316279"
                        z3="8.39894908"
                        zFract="0.42539081"/>
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                        id="a6"
                        x3="-3.02524373"
                        xFract="0.00707325"
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                        yFract="0.6739261"
                        z3="8.34169224"
                        zFract="0.42249086"/>
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                        xFract="0.33934097"
                        y3="5.34787558"
                        yFract="0.6733784"
                        z3="8.3908783"
                        zFract="0.42498204"/>
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                        id="a8"
                        x3="3.10025678"
                        xFract="0.6727842"
                        y3="5.3165108"
                        yFract="0.6694291"
                        z3="8.4015399"
                        zFract="0.42552203"/>
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                        xFract="0.21612045"
                        y3="0.83191033"
                        yFract="0.10475009"
                        z3="5.7278232"
                        zFract="0.29010336"/>
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                        x3="4.56737386"
                        xFract="0.55044975"
                        y3="0.83226382"
                        yFract="0.1047946"
                        z3="5.7467317"
                        zFract="0.29106104"/>
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                        xFract="0.88274675"
                        y3="0.83165921"
                        yFract="0.10471847"
                        z3="5.74390159"
                        zFract="0.2909177"/>
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                        x3="-0.0548305"
                        xFract="0.21428404"
                        y3="3.49859601"
                        yFract="0.44052614"
                        z3="5.72890636"
                        zFract="0.29015822"/>
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                        id="a13"
                        x3="3.03832269"
                        xFract="0.55185381"
                        y3="3.50295983"
                        yFract="0.44107561"
                        z3="5.74298487"
                        zFract="0.29087127"/>
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                        xFract="0.88311895"
                        y3="3.48446634"
                        yFract="0.438747"
                        z3="5.7560363"
                        zFract="0.2915323"/>
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                        z3="5.75915389"
                        zFract="0.2916902"/>
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                        xFract="0.54983774"
                        y3="6.13243846"
                        yFract="0.77216673"
                        z3="5.75455273"
                        zFract="0.29145716"/>
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                        xFract="0.88483339"
                        y3="6.15675476"
                        yFract="0.77522852"
                        z3="5.7578802"
                        zFract="0.29162569"/>
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                        xFract="0.77188748"
                        y3="7.02218458"
                        yFract="0.88419922"
                        z3="3.12608511"
                        zFract="0.15833027"/>
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                        y3="7.01708352"
                        yFract="0.88355692"
                        z3="3.1266796"
                        zFract="0.15836038"/>
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                        x3="-3.08846933"
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                        y3="7.01582903"
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                        y3="4.4039968"
                        yFract="0.55452979"
                        z3="3.15944253"
                        zFract="0.16001976"/>
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                        yFract="0.5496562"
                        z3="3.12453362"
                        zFract="0.15825169"/>
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                        y3="4.39731556"
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                        z3="3.15420936"
                        zFract="0.15975471"/>
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                        id="a24"
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                        xFract="0.78186862"
                        y3="1.78181459"
                        yFract="0.2243574"
                        z3="3.1108563"
                        zFract="0.15755896"/>
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                        id="a25"
                        x3="3.09211226"
                        xFract="0.44566076"
                        y3="1.72305334"
                        yFract="0.21695847"
                        z3="3.12670468"
                        zFract="0.15836165"/>
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                        y3="1.72304246"
                        yFract="0.2169571"
                        z3="3.12513779"
                        zFract="0.15828229"/>
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                        zFract="0.3568965"/>
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                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a57" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a34 a61" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
               </bondArray>
               <formula concise="C18O16PdTi26">
                  <atomArray count="18 16 1 26" elementType="C O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1823.144999999999</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">438.0000</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 Pd 04Jan2005</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 16 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">-562.46681056</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-562.47351389</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-562.46904500</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3327</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7502562E-05</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>
               <atomArray>
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                        x3="-0.07630302"
                        xFract="-0.00716436"
                        y3="0.01836408"
                        yFract="0.00231232"
                        z3="8.26103289"
                        zFract="0.41840563"/>
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                        id="a2"
                        x3="3.20106496"
                        xFract="0.34713641"
                        y3="-0.03059077"
                        yFract="-0.00385184"
                        z3="8.26752578"
                        zFract="0.41873448"/>
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                        id="a3"
                        x3="6.13716184"
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                        y3="0.05664682"
                        yFract="0.00713269"
                        z3="8.39472785"
                        zFract="0.42517702"/>
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                        id="a4"
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                        y3="2.74582207"
                        yFract="0.34574051"
                        z3="8.38771714"
                        zFract="0.42482194"/>
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                        id="a5"
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                        y3="2.62456399"
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                        z3="8.26463795"
                        zFract="0.41858822"/>
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                        id="a6"
                        x3="-3.05246241"
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                        y3="5.34491012"
                        yFract="0.673005"
                        z3="8.35946586"
                        zFract="0.42339107"/>
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                        id="a7"
                        x3="0.0402388"
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                        y3="5.30771381"
                        yFract="0.66832142"
                        z3="8.37961485"
                        zFract="0.42441158"/>
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                        id="a8"
                        x3="3.08256341"
                        xFract="0.67904344"
                        y3="5.44657687"
                        yFract="0.68580638"
                        z3="8.28420682"
                        zFract="0.41957934"/>
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                        id="a9"
                        x3="1.48984104"
                        xFract="0.2154648"
                        y3="0.84190136"
                        yFract="0.10600811"
                        z3="5.76616721"
                        zFract="0.29204542"/>
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                        id="a10"
                        x3="4.52584552"
                        xFract="0.54920299"
                        y3="0.88439019"
                        yFract="0.1113581"
                        z3="5.74430298"
                        zFract="0.29093804"/>
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                        id="a11"
                        x3="7.60998293"
                        xFract="0.88468669"
                        y3="0.87123542"
                        yFract="0.10970171"
                        z3="5.74781892"
                        zFract="0.29111611"/>
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                        id="a12"
                        x3="-0.04991308"
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                        y3="3.5041177"
                        yFract="0.4412214"
                        z3="5.75319474"
                        zFract="0.29138839"/>
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                        id="a13"
                        x3="3.02518697"
                        xFract="0.55147053"
                        y3="3.51962386"
                        yFract="0.44317386"
                        z3="5.79877284"
                        zFract="0.29369683"/>
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                        id="a14"
                        x3="6.08816202"
                        xFract="0.88520285"
                        y3="3.51530502"
                        yFract="0.44263005"
                        z3="5.75249221"
                        zFract="0.2913528"/>
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                        id="a15"
                        x3="-1.57590454"
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                        y3="6.1467791"
                        yFract="0.77397243"
                        z3="5.75092052"
                        zFract="0.2912732"/>
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                        id="a16"
                        x3="1.47832734"
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                        y3="6.14055375"
                        yFract="0.77318856"
                        z3="5.75216664"
                        zFract="0.29133631"/>
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                        id="a17"
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                        y3="6.15038574"
                        yFract="0.77442656"
                        z3="5.73487225"
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                        id="a19"
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                        z3="3.15543268"
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                        x3="-3.08507736"
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                        z3="3.14212835"
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                        id="a21"
                        x3="4.58946537"
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                        yFract="0.5550055"
                        z3="3.16366606"
                        zFract="0.16023368"/>
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                        id="a22"
                        x3="1.55896632"
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                        y3="4.36458028"
                        yFract="0.54956665"
                        z3="3.15305694"
                        zFract="0.15969635"/>
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                        id="a23"
                        x3="-1.50140747"
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                        y3="4.3640887"
                        yFract="0.54950475"
                        z3="3.14799229"
                        zFract="0.15943983"/>
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                        id="a24"
                        x3="6.1081966"
                        xFract="0.77746903"
                        y3="1.76939068"
                        yFract="0.22279304"
                        z3="3.16119189"
                        zFract="0.16010836"/>
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                        id="a25"
                        x3="3.08338327"
                        xFract="0.44433497"
                        y3="1.71711413"
                        yFract="0.21621063"
                        z3="3.15155097"
                        zFract="0.15962007"/>
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                        id="a26"
                        x3="0.02895726"
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                        y3="1.71370013"
                        yFract="0.21578076"
                        z3="3.15593208"
                        zFract="0.15984197"/>
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                        id="a27"
                        x3="3.05723114"
                        xFract="0.77906838"
                        y3="7.07922144"
                        yFract="0.89138101"
                        z3="7.05307002"
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                        x3="-0.00043028"
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                        yFract="0.89147943"
                        z3="7.05185665"
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         </module>
      </module>
   </module>
</module>
