<?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">2023-05-11T23:14:00.000</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="4.97841068"
                        yFract="0.58484654"
                        z3="5.15519339"
                        zFract="0.2711433"/>
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                        id="a2"
                        x3="3.68616317"
                        xFract="0.3327868"
                        y3="0.71903529"
                        yFract="0.08446979"
                        z3="5.14153022"
                        zFract="0.27042467"/>
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                        id="a3"
                        x3="8.60388644"
                        xFract="0.83309729"
                        y3="0.71915915"
                        yFract="0.08448434"
                        z3="5.14337903"
                        zFract="0.27052191"/>
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                        z3="5.1472006"
                        zFract="0.27072291"/>
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                        xFract="0.58291898"
                        y3="7.10709217"
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                        z3="5.15557707"
                        zFract="0.27116348"/>
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                        id="a6"
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                        zFract="0.27111513"/>
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                        y3="2.8482408"
                        yFract="0.33460152"
                        z3="5.15000974"
                        zFract="0.27087066"/>
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                        id="a8"
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                        xFract="0.83307275"
                        y3="2.84749768"
                        yFract="0.33451422"
                        z3="5.15246829"
                        zFract="0.27099997"/>
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                        y3="4.97616921"
                        yFract="0.58458322"
                        z3="5.15562879"
                        zFract="0.2711662"/>
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                        xFract="0.08270126"
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                        yFract="0.08485296"
                        z3="5.14478027"
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                        y3="0.71880657"
                        yFract="0.08444292"
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                        z3="5.15102389"
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                        yFract="0.33446765"
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                        zFract="0.27154776"/>
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                        x3="12.28909327"
                        xFract="0.91629753"
                        y3="5.68566771"
                        yFract="0.66793266"
                        z3="7.1396702"
                        zFract="0.37551913"/>
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                        xFract="0.9164035"
                        y3="3.55445916"
                        yFract="0.41756562"
                        z3="7.13756282"
                        zFract="0.37540829"/>
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                        id="a19"
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                        xFract="0.66608029"
                        y3="5.68591422"
                        yFract="0.66796162"
                        z3="7.14028298"
                        zFract="0.37555136"/>
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                        xFract="0.1669654"
                        y3="1.41987232"
                        yFract="0.16680171"
                        z3="7.14812101"
                        zFract="0.37596361"/>
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                        xFract="0.91664807"
                        y3="1.41984636"
                        yFract="0.16679866"
                        z3="7.15063925"
                        zFract="0.37609606"/>
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                        id="a22"
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                        xFract="0.91638182"
                        y3="7.81770476"
                        yFract="0.91839703"
                        z3="7.15056662"
                        zFract="0.37609224"/>
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                        id="a23"
                        x3="8.59742669"
                        xFract="0.41549067"
                        y3="7.81758686"
                        yFract="0.91838318"
                        z3="7.14969983"
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                        id="a24"
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                        xFract="0.4160477"
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                        yFract="0.16724629"
                        z3="7.15254034"
                        zFract="0.37619605"/>
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                        id="a25"
                        x3="7.37821309"
                        xFract="0.66705984"
                        y3="1.422964"
                        yFract="0.16716491"
                        z3="7.1535041"
                        zFract="0.37624674"/>
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                        y3="5.68421423"
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                        yFract="0.41683854"
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                        yFract="0.74738384"
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                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
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                  <bond atomRefs2="a18 a21" order="S"/>
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                  <bond atomRefs2="a18 a33" order="S"/>
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                  <bond atomRefs2="a48 a67" order="S"/>
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                  <bond atomRefs2="a49 a62" order="S"/>
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                  <bond atomRefs2="a50 a61" order="S"/>
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                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a59" 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"/>
               </bondArray>
               <formula concise="Ni64O3">
                  <atomArray count="64 3" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3804.3758000000053</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">-.2E-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">658.0000</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">
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ni O</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 3</array>
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            </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">-361.70304583</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-361.53770820</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-361.62037701</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4205</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3262618E-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="11.06019"
                        xFract="0.83307918"
                        y3="4.97391"
                        yFract="0.58431782"
                        z3="5.16696"
                        zFract="0.27176218"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.68685"
                        xFract="0.33319297"
                        y3="0.71331"
                        yFract="0.0837972"
                        z3="5.11982"
                        zFract="0.2692828"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.60245"
                        xFract="0.83328532"
                        y3="0.71347"
                        yFract="0.083816"
                        z3="5.12162"
                        zFract="0.26937747"/>
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                        id="a4"
                        x3="6.1446"
                        xFract="0.33306597"
                        y3="4.97242"
                        yFract="0.58414278"
                        z3="5.12544"
                        zFract="0.26957839"/>
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                        id="a5"
                        x3="9.8383"
                        xFract="0.58425646"
                        y3="7.09366"
                        yFract="0.83333875"
                        z3="5.16398"
                        zFract="0.27160544"/>
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                        id="a6"
                        x3="12.28266"
                        xFract="0.83301223"
                        y3="7.09243"
                        yFract="0.83319425"
                        z3="5.16037"
                        zFract="0.27141557"/>
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                        id="a7"
                        x3="2.45341"
                        xFract="0.0820351"
                        y3="2.85281"
                        yFract="0.33513829"
                        z3="5.15658"
                        zFract="0.27121623"/>
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                        id="a8"
                        x3="9.83634"
                        xFract="0.83324186"
                        y3="2.85137"
                        yFract="0.33496913"
                        z3="5.15823"
                        zFract="0.27130301"/>
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                        id="a9"
                        x3="8.61306"
                        xFract="0.58432413"
                        y3="4.97033"
                        yFract="0.58389725"
                        z3="5.16718"
                        zFract="0.27177375"/>
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                        id="a10"
                        x3="3.67702"
                        xFract="0.0821088"
                        y3="4.97091"
                        yFract="0.58396539"
                        z3="5.16204"
                        zFract="0.27150341"/>
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                        id="a11"
                        x3="1.2300"
                        xFract="0.08302964"
                        y3="0.71687"
                        yFract="0.08421542"
                        z3="5.13679"
                        zFract="0.27017535"/>
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                        id="a12"
                        x3="6.1440"
                        xFract="0.58322706"
                        y3="0.71247"
                        yFract="0.08369852"
                        z3="5.14753"
                        zFract="0.27074024"/>
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                        id="a13"
                        x3="7.37128"
                        xFract="0.33281822"
                        y3="7.10131"
                        yFract="0.83423744"
                        z3="5.14484"
                        zFract="0.27059875"/>
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                        id="a14"
                        x3="4.9154"
                        xFract="0.08303317"
                        y3="7.10011"
                        yFract="0.83409647"
                        z3="5.1431"
                        zFract="0.27050723"/>
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                        id="a15"
                        x3="4.91335"
                        xFract="0.33279886"
                        y3="2.84438"
                        yFract="0.33414797"
                        z3="5.15228"
                        zFract="0.27099007"/>
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                        id="a16"
                        x3="7.37638"
                        xFract="0.58340825"
                        y3="2.84393"
                        yFract="0.3340951"
                        z3="5.15251"
                        zFract="0.27100216"/>
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                        id="a17"
                        x3="12.27796"
                        xFract="0.91589543"
                        y3="5.67323"
                        yFract="0.66647152"
                        z3="7.18829"
                        zFract="0.37807634"/>
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                        id="a18"
                        x3="11.05937"
                        xFract="0.91575447"
                        y3="3.56497"
                        yFract="0.4188004"
                        z3="7.18539"
                        zFract="0.37792382"/>
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                        id="a19"
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                        y3="5.67359"
                        yFract="0.66651381"
                        z3="7.19015"
                        zFract="0.37817417"/>
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                        id="a20"
                        x3="2.42037"
                        xFract="0.16142065"
                        y3="1.44407"
                        yFract="0.16964437"
                        z3="7.13179"
                        zFract="0.37510466"/>
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                        id="a21"
                        x3="9.8695"
                        xFract="0.91933132"
                        y3="1.44316"
                        yFract="0.16953747"
                        z3="7.13185"
                        zFract="0.37510782"/>
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                        id="a22"
                        x3="13.5159"
                        xFract="0.91918565"
                        y3="7.76139"
                        yFract="0.91178137"
                        z3="7.13575"
                        zFract="0.37531294"/>
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                        id="a23"
                        x3="8.60145"
                        xFract="0.41916331"
                        y3="7.76203"
                        yFract="0.91185655"
                        z3="7.13687"
                        zFract="0.37537185"/>
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                        id="a24"
                        x3="4.94635"
                        xFract="0.41874339"
                        y3="1.43836"
                        yFract="0.16897358"
                        z3="7.13548"
                        zFract="0.37529874"/>
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                        id="a25"
                        x3="7.34227"
                        xFract="0.66246408"
                        y3="1.43895"
                        yFract="0.16904289"
                        z3="7.13627"
                        zFract="0.37534029"/>
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                        id="a26"
                        x3="4.87693"
                        xFract="0.16143044"
                        y3="5.69879"
                        yFract="0.66947422"
                        z3="7.13695"
                        zFract="0.37537606"/>
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                        id="a27"
                        x3="7.41094"
                        xFract="0.41922711"
                        y3="5.69892"
                        yFract="0.66948949"
                        z3="7.13692"
                        zFract="0.37537448"/>
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                        id="a28"
                        x3="6.1441"
                        xFract="0.41874773"
                        y3="3.51285"
                        yFract="0.41267752"
                        z3="7.1398"
                        zFract="0.37552596"/>
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                        id="a29"
                        x3="11.05896"
                        xFract="0.66759228"
                        y3="7.78914"
                        yFract="0.91504134"
                        z3="7.20677"
                        zFract="0.37904832"/>
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                        id="a30"
                        x3="3.67107"
                        xFract="0.16448185"
                        y3="3.55823"
                        yFract="0.41800861"
                        z3="7.2053"
                        zFract="0.378971"/>
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                        id="a31"
                        x3="8.61769"
                        xFract="0.66776065"
                        y3="3.55787"
                        yFract="0.41796631"
                        z3="7.20671"
                        zFract="0.37904517"/>
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                        id="a32"
                        x3="6.14333"
                        xFract="0.1665324"
                        y3="7.8054"
                        yFract="0.91695151"
                        z3="7.21454"
                        zFract="0.37945699"/>
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                        id="a33"
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         </module>
      </module>
   </module>
</module>
