<?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">05Feb16 (build Aug 31 2021 10:13:08) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">IFC91_ompi</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-05-17T17:05:50.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <crystal>
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                  <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>
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                        y3="14.9359107"
                        yFract="0.49786369"
                        z3="15.2590443"
                        zFract="0.50863481"/>
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                        id="a2"
                        x3="14.5447533"
                        xFract="0.48482511"
                        y3="14.9021901"
                        yFract="0.49673967"
                        z3="17.8397769"
                        zFract="0.59465923"/>
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                        id="a3"
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                        xFract="0.44379934"
                        y3="16.7594283"
                        yFract="0.55864761"
                        z3="16.5302331"
                        zFract="0.55100777"/>
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                        z3="16.4802711"
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                        id="a6"
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                        xFract="0.57374369"
                        y3="14.9092752"
                        yFract="0.49697584"
                        z3="15.352326"
                        zFract="0.5117442"/>
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                        id="a7"
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                        xFract="0.5328802"
                        y3="16.7678418"
                        yFract="0.55892806"
                        z3="14.0418072"
                        zFract="0.46806024"/>
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                        id="a8"
                        x3="14.7254712"
                        xFract="0.49084904"
                        y3="14.9695401"
                        yFract="0.49898467"
                        z3="12.6746586"
                        zFract="0.42248862"/>
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                        id="a9"
                        x3="15.9496764"
                        xFract="0.53165588"
                        y3="13.1108004"
                        yFract="0.43702668"
                        z3="13.9921953"
                        zFract="0.46640651"/>
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                        xFract="0.5298572"
                        y3="16.7343045"
                        yFract="0.55781015"
                        z3="16.6213746"
                        zFract="0.55404582"/>
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                        y3="13.077063"
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                        z3="16.572009"
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                        y3="16.7911794"
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                        z3="13.9461384"
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                        y3="13.1398827"
                        yFract="0.43799609"
                        z3="13.8964386"
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                        z3="20.4159249"
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                        id="a16"
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                        y3="14.9881611"
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                        z3="15.0803919"
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                        z3="17.6985201"
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                        id="a18"
                        x3="19.7897499"
                        xFract="0.65965833"
                        y3="14.8824357"
                        yFract="0.49608119"
                        z3="15.4432986"
                        zFract="0.51477662"/>
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                        id="a19"
                        x3="17.3369391"
                        xFract="0.57789797"
                        y3="18.5939982"
                        yFract="0.61979994"
                        z3="12.8220603"
                        zFract="0.42740201"/>
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                        id="a20"
                        x3="14.8119351"
                        xFract="0.49373117"
                        y3="15.0026433"
                        yFract="0.50008811"
                        z3="10.1000202"
                        zFract="0.33666734"/>
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                        id="a21"
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                        xFract="0.57547627"
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                        z3="12.7245978"
                        zFract="0.42415326"/>
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                        id="a22"
                        x3="17.1586065"
                        xFract="0.57195355"
                        y3="18.5296146"
                        yFract="0.61765382"
                        z3="17.9805888"
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                        id="a23"
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                        y3="11.2213416"
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                        z3="17.88177"
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                        id="a24"
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                        xFract="0.40601999"
                        y3="18.6465912"
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                        z3="12.6426528"
                        zFract="0.42142176"/>
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                        id="a25"
                        x3="12.1088019"
                        xFract="0.40362673"
                        y3="11.345448"
                        yFract="0.3781816"
                        z3="12.5451738"
                        zFract="0.41817246"/>
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                        id="a26"
                        x3="10.7082486"
                        xFract="0.35694162"
                        y3="13.1549991"
                        yFract="0.43849997"
                        z3="16.4074794"
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                        id="a27"
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                        y3="13.1188293"
                        yFract="0.43729431"
                        z3="19.0678992"
                        zFract="0.63559664"/>
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                        xFract="0.43956019"
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                        z3="11.4163515"
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                        xFract="0.61736212"
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                        yFract="0.43689516"
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                        zFract="0.46883273"/>
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                        id="a34"
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                        id="a37"
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                        yFract="0.43568958"
                        z3="16.6797729"
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                  <bond atomRefs2="a76 a105" order="S"/>
                  <bond atomRefs2="a76 a143" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a121" order="S"/>
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                  <bond atomRefs2="a77 a120" order="S"/>
                  <bond atomRefs2="a77 a143" order="S"/>
                  <bond atomRefs2="a78 a123" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a78 a142" order="S"/>
                  <bond atomRefs2="a78 a113" order="S"/>
                  <bond atomRefs2="a79 a120" order="S"/>
                  <bond atomRefs2="a79 a91" order="S"/>
                  <bond atomRefs2="a79 a142" order="S"/>
                  <bond atomRefs2="a80 a141" order="S"/>
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                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a107" order="S"/>
                  <bond atomRefs2="a81 a141" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a81 a122" order="S"/>
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                  <bond atomRefs2="a82 a83" order="S"/>
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                  <bond atomRefs2="a82 a115" order="S"/>
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                  <bond atomRefs2="a83 a147" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a133" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a146" order="S"/>
                  <bond atomRefs2="a85 a132" order="S"/>
                  <bond atomRefs2="a85 a146" order="S"/>
                  <bond atomRefs2="a86 a145" order="S"/>
                  <bond atomRefs2="a86 a108" order="S"/>
                  <bond atomRefs2="a86 a135" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a87 a145" order="S"/>
                  <bond atomRefs2="a87 a132" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a88 a104" order="S"/>
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                  <bond atomRefs2="a89 a143" order="S"/>
                  <bond atomRefs2="a89 a134" order="S"/>
                  <bond atomRefs2="a90 a112" order="S"/>
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                  <bond atomRefs2="a106 a107" order="S"/>
                  <bond atomRefs2="a107 a141" order="S"/>
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                  <bond atomRefs2="a108 a109" order="S"/>
                  <bond atomRefs2="a109 a145" order="S"/>
                  <bond atomRefs2="a109 a128" order="S"/>
                  <bond atomRefs2="a110 a140" order="S"/>
                  <bond atomRefs2="a110 a131" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a111 a140" order="S"/>
                  <bond atomRefs2="a111 a128" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a112 a129" order="S"/>
                  <bond atomRefs2="a112 a142" order="S"/>
                  <bond atomRefs2="a113 a130" order="S"/>
                  <bond atomRefs2="a113 a142" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a114 a131" order="S"/>
                  <bond atomRefs2="a114 a147" order="S"/>
                  <bond atomRefs2="a115 a130" order="S"/>
                  <bond atomRefs2="a115 a147" order="S"/>
                  <bond atomRefs2="a116 a119" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a117 a148" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a120 a123" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a124 a127" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a132 a135" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a136 a139" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
               </bondArray>
               <formula concise="CCu147O">
                  <atomArray count="1 147 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9369.272100000018</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</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">0.2000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1627.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">RP</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">9</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="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">147 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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0.004193</matrix>
               </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">-430.26807917</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-430.20545453</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-430.24720429</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.1668</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4633356E-04</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="14.62814"
                        xFract="0.48760467"
                        y3="14.93488"
                        yFract="0.49782933"
                        z3="15.25971"
                        zFract="0.508657"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="14.53299"
                        xFract="0.484433"
                        y3="14.90107"
                        yFract="0.49670233"
                        z3="17.84597"
                        zFract="0.59486567"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.30824"
                        xFract="0.443608"
                        y3="16.75321"
                        yFract="0.55844033"
                        z3="16.53967"
                        zFract="0.55132233"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="12.05044"
                        xFract="0.40168133"
                        y3="14.96115"
                        yFract="0.498705"
                        z3="15.18939"
                        zFract="0.506313"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.27332"
                        xFract="0.442444"
                        y3="13.10925"
                        yFract="0.436975"
                        z3="16.48932"
                        zFract="0.549644"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="17.20872"
                        xFract="0.573624"
                        y3="14.90835"
                        yFract="0.496945"
                        z3="15.34883"
                        zFract="0.51162767"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="15.98549"
                        xFract="0.53284967"
                        y3="16.76722"
                        yFract="0.55890733"
                        z3="14.03889"
                        zFract="0.467963"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="14.72894"
                        xFract="0.49096467"
                        y3="14.96893"
                        yFract="0.49896433"
                        z3="12.67233"
                        zFract="0.422411"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="15.94857"
                        xFract="0.531619"
                        y3="13.10995"
                        yFract="0.43699833"
                        z3="13.98893"
                        zFract="0.46629767"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="15.89114"
                        xFract="0.52970467"
                        y3="16.73141"
                        yFract="0.55771367"
                        z3="16.61882"
                        zFract="0.55396067"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="15.85633"
                        xFract="0.52854433"
                        y3="13.07805"
                        yFract="0.435935"
                        z3="16.5695"
                        zFract="0.55231667"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.40639"
                        xFract="0.44687967"
                        y3="16.78866"
                        yFract="0.559622"
                        z3="13.9502"
                        zFract="0.46500667"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="13.36994"
                        xFract="0.44566467"
                        y3="13.14077"
                        yFract="0.43802567"
                        z3="13.90029"
                        zFract="0.463343"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="14.41525"
                        xFract="0.48050833"
                        y3="14.86758"
                        yFract="0.495586"
                        z3="20.42766"
                        zFract="0.680922"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="11.99975"
                        xFract="0.39999167"
                        y3="18.57571"
                        yFract="0.61919033"
                        z3="17.80072"
                        zFract="0.59335733"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="9.47393"
                        xFract="0.31579767"
                        y3="14.98751"
                        yFract="0.49958367"
                        z3="15.0863"
                        zFract="0.50287667"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.92915"
                        xFract="0.39763833"
                        y3="11.28054"
                        yFract="0.376018"
                        z3="17.70193"
                        zFract="0.59006433"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="19.78472"
                        xFract="0.65949067"
                        y3="14.88145"
                        yFract="0.49604833"
                        z3="15.44275"
                        zFract="0.51475833"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="17.33765"
                        xFract="0.57792167"
                        y3="18.59508"
                        yFract="0.619836"
                        z3="12.81852"
                        zFract="0.427284"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="14.82151"
                        xFract="0.49405033"
                        y3="15.00286"
                        yFract="0.50009533"
                        z3="10.09534"
                        zFract="0.33651133"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="17.26493"
                        xFract="0.57549767"
                        y3="11.29136"
                        yFract="0.37637867"
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   </module>
</module>
