<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-10-07T18:06:15.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
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                  <bond atomRefs2="a73 a87" order="S"/>
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                  <bond atomRefs2="a84 a88" order="S"/>
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            <parameterList>
               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:energyCutoff">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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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">-461.01276428</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.94994966</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.98135697</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.3484</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9877637E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.554722706</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.24389"
                        zFract="0.0621945"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a15"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777"
                        yFract="0.2499998"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a17"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="2.48777"
                        yFract="0.2499998"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a18"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="2.48777"
                        yFract="0.2499998"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554"
                        yFract="0.4999996"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a20"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="4.97554"
                        yFract="0.4999996"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a21"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="4.97554"
                        yFract="0.4999996"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.46332"
                        yFract="0.7500004"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a23"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="7.46332"
                        yFract="0.7500004"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a24"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="7.46332"
                        yFract="0.7500004"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a25"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a26"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a32"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a33"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a34"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a35"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a36"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a37"
                        x3="10.54148"
                        xFract="0.99874533"
                        y3="0.00313"
                        yFract="0.00031454"
                        z3="3.71042"
                        zFract="0.185521"/>
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                        id="a38"
                        x3="3.5260"
                        xFract="0.33406846"
                        y3="0.00075"
                        yFract="0.00007537"
                        z3="3.71138"
                        zFract="0.185569"/>
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                        id="a39"
                        x3="7.04028"
                        xFract="0.66702652"
                        y3="9.93807"
                        yFract="0.9986918"
                        z3="3.72652"
                        zFract="0.186326"/>
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                        id="a40"
                        x3="10.54677"
                        xFract="0.99924653"
                        y3="2.48887"
                        yFract="0.25011034"
                        z3="3.71926"
                        zFract="0.185963"/>
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                        id="a41"
                        x3="3.52778"
                        xFract="0.33423711"
                        y3="2.4889"
                        yFract="0.25011335"
                        z3="3.7196"
                        zFract="0.18598"/>
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                        id="a42"
                        x3="7.0366"
                        xFract="0.66667787"
                        y3="2.48711"
                        yFract="0.24993347"
                        z3="3.71958"
                        zFract="0.185979"/>
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                        id="a43"
                        x3="10.54334"
                        xFract="0.99892155"
                        y3="4.97144"
                        yFract="0.49958758"
                        z3="3.70301"
                        zFract="0.1851505"/>
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                        id="a44"
                        x3="3.53754"
                        xFract="0.33516181"
                        y3="4.96946"
                        yFract="0.49938861"
                        z3="3.74516"
                        zFract="0.187258"/>
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                        id="a45"
                        x3="7.03479"
                        xFract="0.66650638"
                        y3="4.98722"
                        yFract="0.50117334"
                        z3="3.72254"
                        zFract="0.186127"/>
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                        id="a46"
                        x3="10.55382"
                        xFract="0.99991447"
                        y3="7.4617"
                        yFract="0.74983761"
                        z3="3.76327"
                        zFract="0.1881635"/>
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                        id="a47"
                        x3="3.52033"
                        xFract="0.33353126"
                        y3="7.46259"
                        yFract="0.74992704"
                        z3="3.74412"
                        zFract="0.187206"/>
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                        id="a48"
                        x3="7.04112"
                        xFract="0.66710611"
                        y3="7.46538"
                        yFract="0.75020741"
                        z3="3.73377"
                        zFract="0.1866885"/>
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                        id="a49"
                        x3="1.75544"
                        xFract="0.16631796"
                        y3="1.26193"
                        yFract="0.12681327"
                        z3="4.97689"
                        zFract="0.2488445"/>
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                        id="a50"
                        x3="5.29366"
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                        y3="1.24148"
                        yFract="0.12475822"
                        z3="4.98006"
                        zFract="0.249003"/>
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                        id="a51"
                        x3="8.78515"
                        xFract="0.83234304"
                        y3="1.2339"
                        yFract="0.12399649"
                        z3="4.98247"
                        zFract="0.2491235"/>
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                        id="a52"
                        x3="1.7644"
                        xFract="0.16716687"
                        y3="3.7204"
                        yFract="0.37386867"
                        z3="4.97627"
                        zFract="0.2488135"/>
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                        id="a53"
                        x3="5.28252"
                        xFract="0.50048875"
                        y3="3.7419"
                        yFract="0.37602923"
                        z3="4.98781"
                        zFract="0.2493905"/>
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                        id="a54"
                        x3="8.78299"
                        xFract="0.83213839"
                        y3="3.73622"
                        yFract="0.37545844"
                        z3="4.97344"
                        zFract="0.248672"/>
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                        id="a55"
                        x3="1.76483"
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                        y3="6.1685"
                        yFract="0.61988197"
                        z3="4.88343"
                        zFract="0.2441715"/>
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                        id="a56"
                        x3="5.24892"
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                        y3="6.24177"
                        yFract="0.62724498"
                        z3="5.00646"
                        zFract="0.250323"/>
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                        id="a57"
                        x3="8.83884"
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                        y3="6.24264"
                        yFract="0.62733241"
                        z3="5.01741"
                        zFract="0.2508705"/>
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                        id="a58"
                        x3="1.75106"
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                        yFract="0.87981837"
                        z3="4.89885"
                        zFract="0.2449425"/>
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                        id="a59"
                        x3="5.25031"
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                        y3="8.69247"
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                        id="a60"
                        x3="8.84397"
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                        y3="8.6839"
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                        id="a61"
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                        yFract="0.0021254"
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                        id="a62"
                        x3="3.51799"
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                        y3="0.0362"
                        yFract="0.00363779"
                        z3="6.07752"
                        zFract="0.303876"/>
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                        id="a63"
                        x3="7.03991"
                        xFract="0.66699147"
                        y3="9.93794"
                        yFract="0.99867874"
                        z3="6.10231"
                        zFract="0.3051155"/>
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                        id="a64"
                        x3="10.54366"
                        xFract="0.99895187"
                        y3="2.48944"
                        yFract="0.25016762"
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                        zFract="0.304869"/>
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                        id="a65"
                        x3="3.52929"
                        xFract="0.33438017"
                        y3="2.48074"
                        yFract="0.24929334"
                        z3="6.08931"
                        zFract="0.3044655"/>
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                        id="a66"
                        x3="7.04037"
                        xFract="0.66703505"
                        y3="2.49251"
                        yFract="0.25047613"
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      </module>
   </module>
</module>
