<?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">2022-09-17T00:34:07.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.468191841</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.755124</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>
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                        xFract="0.16666667"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="6.23409592"
                        xFract="0.5000"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="10.39015983"
                        xFract="0.83333333"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.16666667"
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                        xFract="0.5000"
                        y3="4.4081715"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
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                        xFract="0.83333333"
                        y3="4.4081715"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.16666667"
                        y3="7.3469525"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="6.23409592"
                        xFract="0.5000"
                        y3="7.3469525"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="10.39015983"
                        xFract="0.83333333"
                        y3="7.3469525"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="2.07803202"
                        xFract="0.16666667"
                        y3="10.2857335"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="6.23409592"
                        xFract="0.5000"
                        y3="10.2857335"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
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                        xFract="0.83333333"
                        y3="10.2857335"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="0.0000"
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                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a14"
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                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a15"
                        x3="8.31212794"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        yFract="0.2500"
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                        id="a17"
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                        xFract="0.33333333"
                        y3="2.938781"
                        yFract="0.2500"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a18"
                        x3="8.31212794"
                        xFract="0.66666667"
                        y3="2.938781"
                        yFract="0.2500"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a19"
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                        xFract="0.0000"
                        y3="5.877562"
                        yFract="0.5000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a20"
                        x3="4.15606391"
                        xFract="0.33333333"
                        y3="5.877562"
                        yFract="0.5000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a21"
                        x3="8.31212794"
                        xFract="0.66666667"
                        y3="5.877562"
                        yFract="0.5000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a22"
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                        xFract="0.0000"
                        y3="8.816343"
                        yFract="0.7500"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a23"
                        x3="4.15606391"
                        xFract="0.33333333"
                        y3="8.816343"
                        yFract="0.7500"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a24"
                        x3="8.31212794"
                        xFract="0.66666667"
                        y3="8.816343"
                        yFract="0.7500"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a25"
                        x3="2.07803202"
                        xFract="0.16666667"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="2.938781"
                        zFract="0.14693905"/>
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                        id="a26"
                        x3="6.23409592"
                        xFract="0.5000"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="2.938781"
                        zFract="0.14693905"/>
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                        id="a27"
                        x3="10.39015983"
                        xFract="0.83333333"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="2.938781"
                        zFract="0.14693905"/>
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                        id="a28"
                        x3="2.07803202"
                        xFract="0.16666667"
                        y3="4.4081715"
                        yFract="0.3750"
                        z3="2.938781"
                        zFract="0.14693905"/>
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                        id="a29"
                        x3="6.23409592"
                        xFract="0.5000"
                        y3="4.4081715"
                        yFract="0.3750"
                        z3="2.938781"
                        zFract="0.14693905"/>
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                        id="a30"
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                        z3="2.938781"
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                        xFract="0.5000"
                        y3="7.3469525"
                        yFract="0.6250"
                        z3="2.938781"
                        zFract="0.14693905"/>
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                        xFract="0.83333333"
                        y3="7.3469525"
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                        y3="10.2857335"
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                        id="a38"
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                        yFract="0.00025106"
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                        id="a39"
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                  <bond atomRefs2="a85 a86" order="S"/>
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:ediff">
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:voskown">
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               <parameter dictRef="v:lhfone">
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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">-311.29372362</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-311.28285532</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-311.28828947</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4452</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5309123E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.468191841</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.755124</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="Au"
                        id="a1"
                        x3="2.07803"
                        xFract="0.16666651"
                        y3="1.46939"
                        yFract="0.12499996"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="6.2341"
                        xFract="0.50000033"
                        y3="1.46939"
                        yFract="0.12499996"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="10.39016"
                        xFract="0.83333334"
                        y3="1.46939"
                        yFract="0.12499996"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="2.07803"
                        xFract="0.16666651"
                        y3="4.40817"
                        yFract="0.37499987"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="6.2341"
                        xFract="0.50000033"
                        y3="4.40817"
                        yFract="0.37499987"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="10.39016"
                        xFract="0.83333334"
                        y3="4.40817"
                        yFract="0.37499987"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="2.07803"
                        xFract="0.16666651"
                        y3="7.34695"
                        yFract="0.62499979"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="6.2341"
                        xFract="0.50000033"
                        y3="7.34695"
                        yFract="0.62499979"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="10.39016"
                        xFract="0.83333334"
                        y3="7.34695"
                        yFract="0.62499979"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.07803"
                        xFract="0.16666651"
                        y3="10.28573"
                        yFract="0.8749997"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="6.2341"
                        xFract="0.50000033"
                        y3="10.28573"
                        yFract="0.8749997"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="10.39016"
                        xFract="0.83333334"
                        y3="10.28573"
                        yFract="0.8749997"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.15606"
                        xFract="0.33333302"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="8.31213"
                        xFract="0.66666684"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.93878"
                        yFract="0.24999991"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="4.15606"
                        xFract="0.33333302"
                        y3="2.93878"
                        yFract="0.24999991"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="8.31213"
                        xFract="0.66666684"
                        y3="2.93878"
                        yFract="0.24999991"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.87756"
                        yFract="0.49999983"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="4.15606"
                        xFract="0.33333302"
                        y3="5.87756"
                        yFract="0.49999983"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="8.31213"
                        xFract="0.66666684"
                        y3="5.87756"
                        yFract="0.49999983"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.81634"
                        yFract="0.74999974"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="4.15606"
                        xFract="0.33333302"
                        y3="8.81634"
                        yFract="0.74999974"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="8.31213"
                        xFract="0.66666684"
                        y3="8.81634"
                        yFract="0.74999974"
                        z3="1.46939"
                        zFract="0.0734695"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="2.07803"
                        xFract="0.16666651"
                        y3="1.46939"
                        yFract="0.12499996"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="6.2341"
                        xFract="0.50000033"
                        y3="1.46939"
                        yFract="0.12499996"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="10.39016"
                        xFract="0.83333334"
                        y3="1.46939"
                        yFract="0.12499996"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="2.07803"
                        xFract="0.16666651"
                        y3="4.40817"
                        yFract="0.37499987"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="6.2341"
                        xFract="0.50000033"
                        y3="4.40817"
                        yFract="0.37499987"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="10.39016"
                        xFract="0.83333334"
                        y3="4.40817"
                        yFract="0.37499987"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="2.07803"
                        xFract="0.16666651"
                        y3="7.34695"
                        yFract="0.62499979"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="6.2341"
                        xFract="0.50000033"
                        y3="7.34695"
                        yFract="0.62499979"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="10.39016"
                        xFract="0.83333334"
                        y3="7.34695"
                        yFract="0.62499979"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="2.07803"
                        xFract="0.16666651"
                        y3="10.28573"
                        yFract="0.8749997"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="6.2341"
                        xFract="0.50000033"
                        y3="10.28573"
                        yFract="0.8749997"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.39016"
                        xFract="0.83333334"
                        y3="10.28573"
                        yFract="0.8749997"
                        z3="2.93878"
                        zFract="0.146939"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="12.46123"
                        xFract="0.99944163"
                        y3="0.00562"
                        yFract="0.00047809"
                        z3="4.35551"
                        zFract="0.2177755"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="4.16198"
                        xFract="0.33380782"
                        y3="0.00654"
                        yFract="0.00055635"
                        z3="4.35346"
                        zFract="0.217673"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="8.32354"
                        xFract="0.66758196"
                        y3="0.00803"
                        yFract="0.00068311"
                        z3="4.35975"
                        zFract="0.2179875"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="-0.00015"
                        xFract="-0.00001203"
                        y3="2.94216"
                        yFract="0.25028745"
                        z3="4.35553"
                        zFract="0.2177765"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="4.16105"
                        xFract="0.33373324"
                        y3="2.95097"
                        yFract="0.25103691"
                        z3="4.33604"
                        zFract="0.216802"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="8.3292"
                        xFract="0.66803592"
                        y3="2.94338"
                        yFract="0.25039123"
                        z3="4.3531"
                        zFract="0.217655"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="-0.00004"
                        xFract="-0.00000321"
                        y3="5.87934"
                        yFract="0.50015125"
                        z3="4.35124"
                        zFract="0.217562"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="4.1557"
                        xFract="0.33330414"
                        y3="5.88926"
                        yFract="0.50099514"
                        z3="4.45284"
                        zFract="0.222642"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="8.31651"
                        xFract="0.66701813"
                        y3="5.88404"
                        yFract="0.50055108"
                        z3="4.34778"
                        zFract="0.217389"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="0.00077"
                        xFract="0.00006176"
                        y3="8.82185"
                        yFract="0.75046848"
                        z3="4.35503"
                        zFract="0.2177515"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="4.15812"
                        xFract="0.33349824"
                        y3="8.82558"
                        yFract="0.75078578"
                        z3="4.34015"
                        zFract="0.2170075"/>
                  <atom elementType="Au"
                        id="a48"
                        x3="8.33329"
                        xFract="0.66836395"
                        y3="8.83405"
                        yFract="0.75150632"
                        z3="4.35449"
                        zFract="0.2177245"/>
                  <atom elementType="Au"
                        id="a49"
                        x3="2.06257"
                        xFract="0.16542655"
                        y3="1.47629"
                        yFract="0.12558694"
                        z3="5.93093"
                        zFract="0.2965465"/>
                  <atom elementType="Au"
                        id="a50"
                        x3="6.2840"
                        xFract="0.50400251"
                        y3="1.46608"
                        yFract="0.12471838"
                        z3="5.93272"
                        zFract="0.296636"/>
                  <atom elementType="Au"
                        id="a51"
                        x3="10.40095"
                        xFract="0.83419875"
                        y3="1.50399"
                        yFract="0.12794335"
                        z3="5.96201"
                        zFract="0.2981005"/>
                  <atom elementType="Au"
                        id="a52"
                        x3="2.11297"
                        xFract="0.16946884"
                        y3="4.41842"
                        yFract="0.37587183"
                        z3="5.95291"
                        zFract="0.2976455"/>
                  <atom elementType="Au"
                        id="a53"
                        x3="6.23808"
                        xFract="0.50031954"
                        y3="4.42302"
                        yFract="0.37626315"
                        z3="5.92468"
                        zFract="0.296234"/>
                  <atom elementType="Au"
                        id="a54"
                        x3="10.4070"
                        xFract="0.83468398"
                        y3="4.43399"
                        yFract="0.37719636"
                        z3="5.95523"
                        zFract="0.2977615"/>
                  <atom elementType="Au"
                        id="a55"
                        x3="2.0984"
                        xFract="0.16830027"
                        y3="7.38221"
                        yFract="0.62799933"
                        z3="5.93453"
                        zFract="0.2967265"/>
                  <atom elementType="Au"
                        id="a56"
                        x3="6.24853"
                        xFract="0.50115767"
                        y3="7.39933"
                        yFract="0.62945572"
                        z3="5.90173"
                        zFract="0.2950865"/>
                  <atom elementType="Au"
                        id="a57"
                        x3="10.40847"
                        xFract="0.83480188"
                        y3="7.37094"
                        yFract="0.6270406"
                        z3="5.95367"
                        zFract="0.2976835"/>
                  <atom elementType="Au"
                        id="a58"
                        x3="2.0621"
                        xFract="0.16538886"
                        y3="10.32628"
                        yFract="0.87844926"
                        z3="5.93268"
                        zFract="0.296634"/>
                  <atom elementType="Au"
                        id="a59"
                        x3="6.27717"
                        xFract="0.50345472"
                        y3="10.32631"
                        yFract="0.87845181"
                        z3="5.94822"
                        zFract="0.297411"/>
                  <atom elementType="Au"
                        id="a60"
                        x3="10.40199"
                        xFract="0.83428216"
                        y3="10.30088"
                        yFract="0.8762885"
                        z3="5.96135"
                        zFract="0.2980675"/>
                  <atom elementType="Au"
                        id="a61"
                        x3="12.45628"
                        xFract="0.99904462"
                        y3="0.02925"
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      </module>
   </module>
</module>
