<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-10-07T17:50:59.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <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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                        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"
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                        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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                        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"
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                        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"
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                        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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                        y3="10.2857335"
                        yFract="0.8750"
                        z3="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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                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.4693904"
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                        xFract="0.33333333"
                        y3="2.938781"
                        yFract="0.2500"
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                        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"
                        x3="0.0000"
                        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"
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                        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"
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                        id="a30"
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                        xFract="0.5000"
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                        yFract="0.6250"
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                        yFract="0.00134927"
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                        zFract="0.21781835"/>
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                        id="a39"
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                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
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                  <scalar units="unit:dalton">14245.63709999998</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:energyCutoff">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">822.0000</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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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">-294.86252034</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-294.85154735</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-294.85703384</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4172</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4620995E-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="0.00168"
                        xFract="0.00013474"
                        y3="0.00866"
                        yFract="0.0007367"
                        z3="4.35309"
                        zFract="0.2176545"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="4.16213"
                        xFract="0.33381986"
                        y3="0.01256"
                        yFract="0.00106847"
                        z3="4.35756"
                        zFract="0.217878"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="8.30591"
                        xFract="0.66616797"
                        y3="0.01222"
                        yFract="0.00103955"
                        z3="4.35768"
                        zFract="0.217884"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="0.00298"
                        xFract="0.00023901"
                        y3="2.95007"
                        yFract="0.25096035"
                        z3="4.34512"
                        zFract="0.217256"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="4.16464"
                        xFract="0.33402117"
                        y3="2.94684"
                        yFract="0.25068557"
                        z3="4.3526"
                        zFract="0.21763"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="8.30298"
                        xFract="0.66593297"
                        y3="2.94183"
                        yFract="0.25025938"
                        z3="4.35327"
                        zFract="0.2176635"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="0.00262"
                        xFract="0.00021013"
                        y3="5.88828"
                        yFract="0.50091177"
                        z3="4.46737"
                        zFract="0.2233685"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="4.15766"
                        xFract="0.33346134"
                        y3="5.88759"
                        yFract="0.50085307"
                        z3="4.34354"
                        zFract="0.217177"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="8.30982"
                        xFract="0.66648156"
                        y3="5.88997"
                        yFract="0.50105554"
                        z3="4.34689"
                        zFract="0.2173445"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="0.00254"
                        xFract="0.00020372"
                        y3="8.8226"
                        yFract="0.75053228"
                        z3="4.34126"
                        zFract="0.217063"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="4.16369"
                        xFract="0.33394497"
                        y3="8.83327"
                        yFract="0.75143997"
                        z3="4.35347"
                        zFract="0.2176735"/>
                  <atom elementType="Au"
                        id="a48"
                        x3="8.30307"
                        xFract="0.66594019"
                        y3="8.83871"
                        yFract="0.75190274"
                        z3="4.35304"
                        zFract="0.217652"/>
                  <atom elementType="Au"
                        id="a49"
                        x3="2.1043"
                        xFract="0.16877347"
                        y3="1.49976"
                        yFract="0.12758351"
                        z3="5.9374"
                        zFract="0.29687"/>
                  <atom elementType="Au"
                        id="a50"
                        x3="6.23356"
                        xFract="0.49995702"
                        y3="1.51903"
                        yFract="0.1292228"
                        z3="5.95702"
                        zFract="0.297851"/>
                  <atom elementType="Au"
                        id="a51"
                        x3="10.36909"
                        xFract="0.83164344"
                        y3="1.49238"
                        yFract="0.1269557"
                        z3="5.9405"
                        zFract="0.297025"/>
                  <atom elementType="Au"
                        id="a52"
                        x3="2.07658"
                        xFract="0.16655021"
                        y3="4.44077"
                        yFract="0.37777313"
                        z3="5.9510"
                        zFract="0.29755"/>
                  <atom elementType="Au"
                        id="a53"
                        x3="6.2438"
                        xFract="0.50077831"
                        y3="4.4534"
                        yFract="0.37884756"
                        z3="5.94533"
                        zFract="0.2972665"/>
                  <atom elementType="Au"
                        id="a54"
                        x3="10.38642"
                        xFract="0.83303338"
                        y3="4.42231"
                        yFract="0.37620275"
                        z3="5.91878"
                        zFract="0.295939"/>
                  <atom elementType="Au"
                        id="a55"
                        x3="2.07184"
                        xFract="0.16617005"
                        y3="7.40545"
                        yFract="0.62997634"
                        z3="5.93763"
                        zFract="0.2968815"/>
                  <atom elementType="Au"
                        id="a56"
                        x3="6.24618"
                        xFract="0.50096919"
                        y3="7.39761"
                        yFract="0.6293094"
                        z3="5.94273"
                        zFract="0.2971365"/>
                  <atom elementType="Au"
                        id="a57"
                        x3="10.38752"
                        xFract="0.83312161"
                        y3="7.41854"
                        yFract="0.6310899"
                        z3="5.9215"
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         </module>
      </module>
   </module>
</module>
