<?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 Jul 12 2022 11:36:42) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-07-10T11:00:04.000</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">9.829199791355054</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.012800217</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">60.0</scalar>
               </crystal>
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                        y3="4.97741184"
                        yFract="0.5847292"
                        z3="5.16599647"
                        zFract="0.2717115"/>
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                        id="a2"
                        x3="3.68461453"
                        xFract="0.33265191"
                        y3="0.71864943"
                        yFract="0.08442446"
                        z3="5.13794441"
                        zFract="0.27023607"/>
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                        id="a3"
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                        y3="0.72240567"
                        yFract="0.08486573"
                        z3="5.15019664"
                        zFract="0.27088049"/>
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                        z3="5.15459031"
                        zFract="0.27111158"/>
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                        z3="5.15454163"
                        zFract="0.27110902"/>
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                        y3="2.85016068"
                        yFract="0.33482706"
                        z3="5.14219016"
                        zFract="0.27045938"/>
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                        xFract="0.83216202"
                        y3="2.84748738"
                        yFract="0.33451301"
                        z3="5.14825828"
                        zFract="0.27077854"/>
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                        zFract="0.27105156"/>
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                        yFract="0.66769004"
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                        zFract="0.37621599"/>
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                        yFract="0.41772404"
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                        zFract="0.37527576"/>
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                        id="a19"
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                        xFract="0.66571218"
                        y3="5.69420098"
                        yFract="0.66893512"
                        z3="7.162007"
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                        xFract="0.16590619"
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                        yFract="0.168147"
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                        zFract="0.37529707"/>
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                        xFract="0.91507858"
                        y3="1.4312082"
                        yFract="0.16813341"
                        z3="7.15446311"
                        zFract="0.37629718"/>
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                        y3="7.81858945"
                        yFract="0.91850096"
                        z3="7.13960955"
                        zFract="0.37551594"/>
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                        id="a23"
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                        xFract="0.41551423"
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                        yFract="0.91875553"
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                        id="a24"
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                        y3="1.43271701"
                        yFract="0.16831066"
                        z3="7.14689753"
                        zFract="0.37589926"/>
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                        id="a25"
                        x3="7.37629069"
                        xFract="0.66629356"
                        y3="1.43267998"
                        yFract="0.16830631"
                        z3="7.16926666"
                        zFract="0.37707579"/>
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                        id="a26"
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                        xFract="0.165537"
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                        yFract="0.66856831"
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                        zFract="0.37552106"/>
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                        y3="6.40326484"
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                  <bond atomRefs2="a47 a48" order="S"/>
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                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
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                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
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                  <bond atomRefs2="a52 a53" order="S"/>
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                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
               </bondArray>
               <formula concise="C2H3Ni64O2">
                  <atomArray count="2 3 64 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3812.3978000000047</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">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">663.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</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 Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 6.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">64 2 2 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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">-391.38655347</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-391.22733683</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-391.30694515</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.6830</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3052275E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.829199791</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.829199791355054</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.012800217</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">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="10.99414"
                        xFract="0.8270255"
                        y3="4.96257"
                        yFract="0.58298563"
                        z3="5.16884"
                        zFract="0.27186106"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.61905"
                        xFract="0.32681205"
                        y3="0.70451"
                        yFract="0.08276341"
                        z3="5.1497"
                        zFract="0.27085437"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.53123"
                        xFract="0.82661226"
                        y3="0.70372"
                        yFract="0.0826706"
                        z3="5.14356"
                        zFract="0.27053143"/>
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                        id="a4"
                        x3="6.07678"
                        xFract="0.32679168"
                        y3="4.96177"
                        yFract="0.58289165"
                        z3="5.14332"
                        zFract="0.27051881"/>
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                        id="a5"
                        x3="9.76446"
                        xFract="0.57698733"
                        y3="7.08952"
                        yFract="0.83285239"
                        z3="5.15332"
                        zFract="0.27104477"/>
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                        id="a6"
                        x3="12.22005"
                        xFract="0.82714053"
                        y3="7.08395"
                        yFract="0.83219805"
                        z3="5.15684"
                        zFract="0.27122991"/>
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                        id="a7"
                        x3="2.38907"
                        xFract="0.07679916"
                        y3="2.83051"
                        yFract="0.33251857"
                        z3="5.16119"
                        zFract="0.2714587"/>
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                        id="a8"
                        x3="9.76612"
                        xFract="0.82711167"
                        y3="2.83411"
                        yFract="0.33294148"
                        z3="5.1509"
                        zFract="0.27091748"/>
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                        id="a9"
                        x3="8.54083"
                        xFract="0.57748312"
                        y3="4.96169"
                        yFract="0.58288225"
                        z3="5.15108"
                        zFract="0.27092695"/>
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                        id="a10"
                        x3="3.61616"
                        xFract="0.07651206"
                        y3="4.96078"
                        yFract="0.58277535"
                        z3="5.15996"
                        zFract="0.27139401"/>
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                        id="a11"
                        x3="1.16519"
                        xFract="0.07704102"
                        y3="0.70657"
                        yFract="0.08300541"
                        z3="5.14724"
                        zFract="0.27072498"/>
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                        id="a12"
                        x3="6.07605"
                        xFract="0.57687258"
                        y3="0.70296"
                        yFract="0.08258132"
                        z3="5.15827"
                        zFract="0.27130512"/>
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                        id="a13"
                        x3="7.30774"
                        xFract="0.3270757"
                        y3="7.08902"
                        yFract="0.83279365"
                        z3="5.14476"
                        zFract="0.27059454"/>
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                        id="a14"
                        x3="4.84726"
                        xFract="0.07672926"
                        y3="7.08941"
                        yFract="0.83283947"
                        z3="5.14282"
                        zFract="0.27049251"/>
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                        id="a15"
                        x3="4.84509"
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                        y3="2.83331"
                        yFract="0.3328475"
                        z3="5.14855"
                        zFract="0.27079388"/>
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                        x3="7.30641"
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                        yFract="0.33263957"
                        z3="5.14809"
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                        id="a17"
                        x3="12.21557"
                        xFract="0.91115627"
                        y3="5.64585"
                        yFract="0.66325501"
                        z3="7.20004"
                        zFract="0.37869435"/>
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                        id="a18"
                        x3="10.98994"
                        xFract="0.91018512"
                        y3="3.53953"
                        yFract="0.41581179"
                        z3="7.1805"
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                        id="a19"
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                        id="a20"
                        x3="2.36505"
                        xFract="0.15723102"
                        y3="1.41958"
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                        zFract="0.37739049"/>
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                        id="a21"
                        x3="9.75931"
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                        y3="1.41187"
                        yFract="0.16586162"
                        z3="7.14143"
                        zFract="0.37561169"/>
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                        id="a22"
                        x3="13.44359"
                        xFract="0.90996171"
                        y3="7.79318"
                        yFract="0.91551595"
                        z3="7.14445"
                        zFract="0.37577053"/>
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                        id="a23"
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                        y3="7.79706"
                        yFract="0.91597175"
                        z3="7.15028"
                        zFract="0.37607716"/>
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                        id="a24"
                        x3="4.84185"
                        xFract="0.40964076"
                        y3="1.41233"
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                        z3="7.1460"
                        zFract="0.37585205"/>
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                        id="a25"
                        x3="7.31621"
                        xFract="0.66126129"
                        y3="1.41429"
                        yFract="0.16614592"
                        z3="7.16231"
                        zFract="0.3767099"/>
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                        id="a26"
                        x3="4.84353"
                        xFract="0.15978809"
                        y3="5.6689"
                        yFract="0.66596285"
                        z3="7.14371"
                        zFract="0.37573161"/>
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                        id="a27"
                        x3="7.30404"
                        xFract="0.4101135"
                        y3="5.66892"
                        yFract="0.6659652"
                        z3="7.14217"
                        zFract="0.37565061"/>
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                        id="a28"
                        x3="6.07252"
                        xFract="0.41004447"
                        y3="3.53704"
                        yFract="0.41551928"
                        z3="7.13795"
                        zFract="0.37542865"/>
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                        id="a29"
                        x3="10.9890"
                        xFract="0.6605035"
                        y3="7.78865"
                        yFract="0.91498378"
                        z3="7.15446"
                        zFract="0.37629702"/>
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                        id="a30"
                        x3="3.6039"
                        xFract="0.15859675"
                        y3="3.54208"
                        yFract="0.41611136"
                        z3="7.17006"
                        zFract="0.37711752"/>
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                        id="a31"
                        x3="8.53322"
                        xFract="0.66034809"
                        y3="3.53776"
                        yFract="0.41560386"
                        z3="7.14662"
                        zFract="0.37588466"/>
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                        id="a32"
                        x3="6.0741"
                        xFract="0.15992141"
                        y3="7.79804"
                        yFract="0.91608688"
                        z3="7.14025"
                        zFract="0.37554963"/>
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                        id="a33"
                        x3="1.13439"
                        xFract="-0.00783503"
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                        yFract="0.24649048"
                        z3="9.20785"
                        zFract="0.48429742"/>
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                        id="a34"
                        x3="6.07866"
                        xFract="0.49418087"
                        y3="2.11528"
                        yFract="0.24849581"
                        z3="9.15431"
                        zFract="0.48148142"/>
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                        id="a35"
                        x3="13.45888"
                        xFract="0.99409977"
                        y3="6.38724"
                        yFract="0.75035096"
                        z3="9.16247"
                        zFract="0.4819106"/>
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                        id="a36"
                        x3="8.51966"
                        xFract="0.49141876"
                        y3="6.39024"
                        yFract="0.75070339"
                        z3="9.16497"
                        zFract="0.48204209"/>
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                        id="a37"
                        x3="10.98345"
                        xFract="0.74178594"
                        y3="6.39523"
                        yFract="0.75128959"
                        z3="9.16664"
                        zFract="0.48212993"/>
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                        id="a38"
                        x3="12.25583"
                        xFract="0.99667699"
                        y3="4.25962"
                        yFract="0.50040549"
                        z3="9.29072"
                        zFract="0.48865606"/>
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                        id="a39"
                        x3="9.72454"
                        xFract="0.73836291"
                        y3="4.27301"
                        yFract="0.5019785"
                        z3="9.18735"
                        zFract="0.48321919"/>
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                        id="a40"
                        x3="2.38936"
                        xFract="0.24419281"
                        y3="-0.01881"
                        yFract="-0.00220973"
                        z3="9.15737"
                        zFract="0.48164236"/>
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                        id="a41"
                        x3="4.84537"
                        xFract="-0.00504286"
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                        yFract="0.99599913"
                        z3="9.14258"
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                        id="a42"
                        x3="4.8454"
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                        y3="-0.00996"
                        yFract="-0.00117007"
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                        zFract="0.48192375"/>
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                        x3="6.07784"
                        xFract="0.24364859"
                        y3="6.37909"
                        yFract="0.74939352"
                        z3="9.15811"
                        zFract="0.48168128"/>
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                        id="a44"
                        x3="7.29866"
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                        y3="-0.01736"
                        yFract="-0.00203939"
                        z3="9.16018"
                        zFract="0.48179016"/>
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                        x3="3.64791"
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                        yFract="0.49964424"
                        z3="9.14216"
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                        yFract="0.24934047"
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                        z3="3.14436"
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                        z3="3.14287"
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                        x3="11.00078"
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                        x3="-0.05527"
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         </module>
      </module>
   </module>
</module>
