<?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">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">24Jun15 (build Nov 12 2022 00:32:46) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LINUXIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-02-05T14:59:46.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.0</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>
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                        id="a1"
                        x3="15.058617"
                        xFract="0.5019539"
                        y3="14.5131207"
                        yFract="0.48377069"
                        z3="15.7223601"
                        zFract="0.52407867"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="16.8416889"
                        xFract="0.56138963"
                        y3="15.8082648"
                        yFract="0.52694216"
                        z3="16.8257235"
                        zFract="0.56085745"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="15.7415352"
                        xFract="0.52471784"
                        y3="16.6085208"
                        yFract="0.55361736"
                        z3="14.6201625"
                        zFract="0.48733875"/>
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                        id="a4"
                        x3="17.2643103"
                        xFract="0.57547701"
                        y3="14.5125417"
                        yFract="0.48375139"
                        z3="14.6212341"
                        zFract="0.48737447"/>
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                        id="a5"
                        x3="16.8419637"
                        xFract="0.56139879"
                        y3="13.2180309"
                        yFract="0.44060103"
                        z3="16.825794"
                        zFract="0.5608598"/>
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                        id="a6"
                        x3="15.0587769"
                        xFract="0.50195923"
                        y3="14.5126284"
                        yFract="0.48375428"
                        z3="18.1880187"
                        zFract="0.60626729"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.3779758"
                        xFract="0.47926586"
                        y3="16.6088313"
                        yFract="0.55362771"
                        z3="16.8246183"
                        zFract="0.56082061"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="15.0610182"
                        xFract="0.50203394"
                        y3="14.5126479"
                        yFract="0.48375493"
                        z3="13.2576579"
                        zFract="0.44192193"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="15.741306"
                        xFract="0.5247102"
                        y3="12.4176822"
                        yFract="0.41392274"
                        z3="14.6202219"
                        zFract="0.48734073"/>
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                        id="a10"
                        x3="14.3777157"
                        xFract="0.47925719"
                        y3="12.4176744"
                        yFract="0.41392248"
                        z3="16.8246642"
                        zFract="0.56082214"/>
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                        id="a11"
                        x3="12.8548845"
                        xFract="0.42849615"
                        y3="14.5125537"
                        yFract="0.48375179"
                        z3="16.8254487"
                        zFract="0.56084829"/>
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                        id="a12"
                        x3="13.2762831"
                        xFract="0.44254277"
                        y3="15.8087223"
                        yFract="0.52695741"
                        z3="14.6201229"
                        zFract="0.48733743"/>
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                        id="a13"
                        x3="13.275894"
                        xFract="0.4425298"
                        y3="13.2180675"
                        yFract="0.44060225"
                        z3="14.6195922"
                        zFract="0.48731974"/>
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                        id="a14"
                        x3="18.6354396"
                        xFract="0.62118132"
                        y3="17.1106446"
                        yFract="0.57035482"
                        z3="17.9335434"
                        zFract="0.59778478"/>
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                        id="a15"
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                        xFract="0.5851775"
                        y3="17.9482857"
                        yFract="0.59827619"
                        z3="15.7234245"
                        zFract="0.52411415"/>
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                        id="a16"
                        x3="19.0978035"
                        xFract="0.63659345"
                        y3="15.8254485"
                        yFract="0.52751495"
                        z3="15.7233744"
                        zFract="0.52411248"/>
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                        id="a17"
                        x3="18.6725391"
                        xFract="0.62241797"
                        y3="14.5135527"
                        yFract="0.48378509"
                        z3="17.9562333"
                        zFract="0.59854111"/>
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                        id="a18"
                        x3="16.8648069"
                        xFract="0.56216023"
                        y3="15.8252139"
                        yFract="0.52750713"
                        z3="19.3359897"
                        zFract="0.64453299"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="16.1758623"
                        xFract="0.53919541"
                        y3="17.948421"
                        yFract="0.5982807"
                        z3="17.9559225"
                        zFract="0.59853075"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="15.0595548"
                        xFract="0.50198516"
                        y3="18.7588125"
                        yFract="0.62529375"
                        z3="15.7230522"
                        zFract="0.52410174"/>
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                        id="a21"
                        x3="16.4272509"
                        xFract="0.54757503"
                        y3="18.7155042"
                        yFract="0.62385014"
                        z3="13.5133251"
                        zFract="0.45044417"/>
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                        id="a22"
                        x3="17.9835981"
                        xFract="0.59945327"
                        y3="16.6356609"
                        yFract="0.55452203"
                        z3="13.4898927"
                        zFract="0.44966309"/>
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                        id="a23"
                        x3="19.4803362"
                        xFract="0.64934454"
                        y3="14.5117056"
                        yFract="0.48372352"
                        z3="13.5134073"
                        zFract="0.45044691"/>
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                        id="a24"
                        x3="19.0980501"
                        xFract="0.63660167"
                        y3="13.2003456"
                        yFract="0.44001152"
                        z3="15.7241445"
                        zFract="0.52413815"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="18.6359388"
                        xFract="0.62119796"
                        y3="11.9162682"
                        yFract="0.39720894"
                        z3="17.9339856"
                        zFract="0.59779952"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="16.8651558"
                        xFract="0.56217186"
                        y3="13.200909"
                        yFract="0.4400303"
                        z3="19.3360812"
                        zFract="0.64453604"/>
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                        id="a27"
                        x3="15.0591762"
                        xFract="0.50197254"
                        y3="14.5117137"
                        yFract="0.48372379"
                        z3="20.6665341"
                        zFract="0.68888447"/>
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                        id="a28"
                        x3="14.3688438"
                        xFract="0.47896146"
                        y3="16.6355037"
                        yFract="0.55451679"
                        z3="19.3359222"
                        zFract="0.64453074"/>
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                        id="a29"
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                        y3="18.7152522"
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                        z3="13.4902308"
                        zFract="0.44967436"/>
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                        id="a31"
                        x3="15.7510611"
                        xFract="0.52503537"
                        y3="16.6346703"
                        yFract="0.55448901"
                        z3="12.1099506"
                        zFract="0.40366502"/>
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                        id="a32"
                        x3="17.2942116"
                        xFract="0.57647372"
                        y3="14.5115721"
                        yFract="0.48371907"
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                        id="a33"
                        x3="17.9837079"
                        xFract="0.59945693"
                        y3="12.3886425"
                        yFract="0.41295475"
                        z3="13.4905308"
                        zFract="0.44968436"/>
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                        id="a34"
                        x3="17.5558506"
                        xFract="0.58519502"
                        y3="11.0784963"
                        yFract="0.36928321"
                        z3="15.7238871"
                        zFract="0.52412957"/>
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                        id="a35"
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                        y3="11.0785863"
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                        zFract="0.5985213"/>
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                        id="a36"
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                        xFract="0.47896792"
                        y3="12.3887025"
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                        z3="19.3357971"
                        zFract="0.64452657"/>
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                        id="a37"
                        x3="12.8263356"
                        xFract="0.42754452"
                        y3="14.5115583"
                        yFract="0.48371861"
                        z3="19.3357062"
                        zFract="0.64452354"/>
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                        id="a38"
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                        id="a39"
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                        id="a49"
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                        id="a51"
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                        id="a63"
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                  <bond atomRefs2="a136 a143" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a137 a144" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
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                  <bond atomRefs2="a139 a145" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a145" order="S"/>
                  <bond atomRefs2="a140 a146" order="S"/>
                  <bond atomRefs2="a141 a146" order="S"/>
                  <bond atomRefs2="a142 a146" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a147" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a147" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
               </bondArray>
               <formula concise="Cu147">
                  <atomArray count="147" elementType="Cu"/>
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                  <scalar units="unit:dalton">9341.262000000017</scalar>
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            </molecule>
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               <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">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
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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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                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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                  <scalar dataType="xsd:integer">0</scalar>
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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
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                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
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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">-422.27349788</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.27629823</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.27443133</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.2569</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">30.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.0</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="Cu"
                        id="a1"
                        x3="15.05862"
                        xFract="0.501954"
                        y3="14.51312"
                        yFract="0.48377067"
                        z3="15.72236"
                        zFract="0.52407867"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="16.84169"
                        xFract="0.56138967"
                        y3="15.80826"
                        yFract="0.526942"
                        z3="16.82572"
                        zFract="0.56085733"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="15.74154"
                        xFract="0.524718"
                        y3="16.60852"
                        yFract="0.55361733"
                        z3="14.62016"
                        zFract="0.48733867"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="17.26431"
                        xFract="0.575477"
                        y3="14.51254"
                        yFract="0.48375133"
                        z3="14.62123"
                        zFract="0.48737433"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="16.84196"
                        xFract="0.56139867"
                        y3="13.21803"
                        yFract="0.440601"
                        z3="16.82579"
                        zFract="0.56085967"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="15.05878"
                        xFract="0.50195933"
                        y3="14.51263"
                        yFract="0.48375433"
                        z3="18.18802"
                        zFract="0.60626733"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.37798"
                        xFract="0.479266"
                        y3="16.60883"
                        yFract="0.55362767"
                        z3="16.82462"
                        zFract="0.56082067"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="15.06102"
                        xFract="0.502034"
                        y3="14.51265"
                        yFract="0.483755"
                        z3="13.25766"
                        zFract="0.441922"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="15.74131"
                        xFract="0.52471033"
                        y3="12.41768"
                        yFract="0.41392267"
                        z3="14.62022"
                        zFract="0.48734067"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="14.37772"
                        xFract="0.47925733"
                        y3="12.41767"
                        yFract="0.41392233"
                        z3="16.82466"
                        zFract="0.560822"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.85488"
                        xFract="0.428496"
                        y3="14.51255"
                        yFract="0.48375167"
                        z3="16.82545"
                        zFract="0.56084833"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.27628"
                        xFract="0.44254267"
                        y3="15.80872"
                        yFract="0.52695733"
                        z3="14.62012"
                        zFract="0.48733733"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="13.27589"
                        xFract="0.44252967"
                        y3="13.21807"
                        yFract="0.44060233"
                        z3="14.61959"
                        zFract="0.48731967"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="18.63544"
                        xFract="0.62118133"
                        y3="17.11064"
                        yFract="0.57035467"
                        z3="17.93354"
                        zFract="0.59778467"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="17.55533"
                        xFract="0.58517767"
                        y3="17.94829"
                        yFract="0.59827633"
                        z3="15.72342"
                        zFract="0.524114"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="19.0978"
                        xFract="0.63659333"
                        y3="15.82545"
                        yFract="0.527515"
                        z3="15.72337"
                        zFract="0.52411233"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="18.67254"
                        xFract="0.622418"
                        y3="14.51355"
                        yFract="0.483785"
                        z3="17.95623"
                        zFract="0.598541"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="16.86481"
                        xFract="0.56216033"
                        y3="15.82521"
                        yFract="0.527507"
                        z3="19.33599"
                        zFract="0.644533"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="16.17586"
                        xFract="0.53919533"
                        y3="17.94842"
                        yFract="0.59828067"
                        z3="17.95592"
                        zFract="0.59853067"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="15.05955"
                        xFract="0.501985"
                        y3="18.75881"
                        yFract="0.62529367"
                        z3="15.72305"
                        zFract="0.52410167"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="16.42725"
                        xFract="0.547575"
                        y3="18.7155"
                        yFract="0.62385"
                        z3="13.51333"
                        zFract="0.45044433"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="17.9836"
                        xFract="0.59945333"
                        y3="16.63566"
                        yFract="0.554522"
                        z3="13.48989"
                        zFract="0.449663"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="19.48034"
                        xFract="0.64934467"
                        y3="14.51171"
                        yFract="0.48372367"
                        z3="13.51341"
                        zFract="0.450447"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="19.09805"
                        xFract="0.63660167"
                        y3="13.20035"
                        yFract="0.44001167"
                        z3="15.72414"
                        zFract="0.524138"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="18.63594"
                        xFract="0.621198"
                        y3="11.91627"
                        yFract="0.397209"
                        z3="17.93399"
                        zFract="0.59779967"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="16.86516"
                        xFract="0.562172"
                        y3="13.20091"
                        yFract="0.44003033"
                        z3="19.33608"
                        zFract="0.644536"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="15.05918"
                        xFract="0.50197267"
                        y3="14.51171"
                        yFract="0.48372367"
                        z3="20.66653"
                        zFract="0.68888433"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="14.36884"
                        xFract="0.47896133"
                        y3="16.6355"
                        yFract="0.55451667"
                        z3="19.33592"
                        zFract="0.64453067"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="13.69336"
                        xFract="0.45644533"
                        y3="18.71525"
                        yFract="0.62384167"
                        z3="17.93387"
                        zFract="0.59779567"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.94463"
                        xFract="0.464821"
                        y3="17.94827"
                        yFract="0.59827567"
                        z3="13.49023"
                        zFract="0.44967433"/>
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                        id="a31"
                        x3="15.75106"
                        xFract="0.52503533"
                        y3="16.63467"
                        yFract="0.554489"
                        z3="12.10995"
                        zFract="0.403665"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="17.29421"
                        xFract="0.57647367"
                        y3="14.51157"
                        yFract="0.483719"
                        z3="12.11022"
                        zFract="0.403674"/>
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                        id="a33"
                        x3="17.98371"
                        xFract="0.599457"
                        y3="12.38864"
                        yFract="0.41295467"
                        z3="13.49053"
                        zFract="0.44968433"/>
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                        id="a34"
                        x3="17.55585"
                        xFract="0.585195"
                        y3="11.0785"
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                        z3="15.72389"
                        zFract="0.52412967"/>
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                        id="a35"
                        x3="16.17613"
                        xFract="0.53920433"
                        y3="11.07859"
                        yFract="0.36928633"
                        z3="17.95564"
                        zFract="0.59852133"/>
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                        id="a36"
                        x3="14.36904"
                        xFract="0.478968"
                        y3="12.3887"
                        yFract="0.41295667"
                        z3="19.3358"
                        zFract="0.64452667"/>
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                        id="a37"
                        x3="12.82634"
                        xFract="0.42754467"
                        y3="14.51156"
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                        z3="19.33571"
                        zFract="0.64452367"/>
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                        id="a38"
                        x3="12.13588"
                        xFract="0.40452933"
                        y3="16.63531"
                        yFract="0.55451033"
                        z3="17.95551"
                        zFract="0.598517"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="12.5626"
                        xFract="0.41875333"
                        y3="17.94802"
                        yFract="0.59826733"
                        z3="15.72274"
                        zFract="0.52409133"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="13.25467"
                        xFract="0.44182233"
                        y3="15.82432"
                        yFract="0.52747733"
                        z3="12.10954"
                        zFract="0.40365133"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="15.06163"
                        xFract="0.50205433"
                        y3="14.51162"
                        yFract="0.48372067"
                        z3="10.77975"
                        zFract="0.359325"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="15.75082"
                        xFract="0.52502733"
                        y3="12.38966"
                        yFract="0.41298867"
                        z3="12.10998"
                        zFract="0.403666"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="16.42669"
                        xFract="0.54755633"
                        y3="10.30986"
                        yFract="0.343662"
                        z3="13.51429"
                        zFract="0.45047633"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="15.05934"
                        xFract="0.501978"
                        y3="10.26856"
                        yFract="0.34228533"
                        z3="15.72311"
                        zFract="0.52410367"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="13.6937"
                        xFract="0.45645667"
                        y3="10.3102"
                        yFract="0.34367333"
                        z3="17.9331"
                        zFract="0.59777"/>
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                        id="a46"
                        x3="12.13584"
                        xFract="0.404528"
                        y3="12.38869"
                        yFract="0.41295633"
                        z3="17.95505"
                        zFract="0.59850167"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.63768"
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                        y3="14.5117"
                        yFract="0.48372333"
                        z3="17.93278"
                        zFract="0.59775933"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.02075"
                        xFract="0.36735833"
                        y3="15.82519"
                        yFract="0.52750633"
                        z3="15.72251"
                        zFract="0.52408367"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="11.48358"
                        xFract="0.382786"
                        y3="17.11152"
                        yFract="0.570384"
                        z3="13.51205"
                        zFract="0.45040167"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="13.25438"
                        xFract="0.44181267"
                        y3="13.20145"
                        yFract="0.44004833"
                        z3="12.10881"
                        zFract="0.403627"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="13.94381"
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