<?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">2022-09-15T22:20:29.000</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"/>
                  <atom elementType="Au"
                        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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                        id="a7"
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                        xFract="0.16666667"
                        y3="7.3469525"
                        yFract="0.6250"
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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"
                        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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                        xFract="0.0000"
                        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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                        y3="2.938781"
                        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"
                        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"/>
                  <atom elementType="Au"
                        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"
                        x3="0.0000"
                        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"/>
                  <atom elementType="Au"
                        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"
                        x3="10.39015983"
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                        xFract="0.5000"
                        y3="7.3469525"
                        yFract="0.6250"
                        z3="2.938781"
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                        id="a33"
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                        xFract="0.83333333"
                        y3="7.3469525"
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                        xFract="0.5000"
                        y3="10.2857335"
                        yFract="0.8750"
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                        yFract="0.99927827"
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                        id="a38"
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                        xFract="0.33381577"
                        y3="11.74821669"
                        yFract="0.9994124"
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                        zFract="0.21702433"/>
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                        id="a39"
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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">-330.77297194</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-330.76064489</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-330.76680842</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4293</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7881594E-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="12.46202"
                        xFract="0.99950499"
                        y3="0.00511"
                        yFract="0.0004347"
                        z3="4.3519"
                        zFract="0.217595"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="4.15714"
                        xFract="0.33341964"
                        y3="0.00535"
                        yFract="0.00045512"
                        z3="4.34955"
                        zFract="0.2174775"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="8.31403"
                        xFract="0.66681922"
                        y3="0.00372"
                        yFract="0.00031646"
                        z3="4.35324"
                        zFract="0.217662"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="12.46769"
                        xFract="0.99995975"
                        y3="2.94086"
                        yFract="0.25017686"
                        z3="4.34234"
                        zFract="0.217117"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="4.1560"
                        xFract="0.3333282"
                        y3="2.94418"
                        yFract="0.25045929"
                        z3="4.39258"
                        zFract="0.219629"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="8.30796"
                        xFract="0.66633238"
                        y3="2.94675"
                        yFract="0.25067792"
                        z3="4.34944"
                        zFract="0.217472"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="0.00037"
                        xFract="0.00002968"
                        y3="5.88275"
                        yFract="0.50044134"
                        z3="4.34969"
                        zFract="0.2174845"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="4.15487"
                        xFract="0.33323757"
                        y3="5.88788"
                        yFract="0.50087774"
                        z3="4.38757"
                        zFract="0.2193785"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="8.30631"
                        xFract="0.66620005"
                        y3="5.88628"
                        yFract="0.50074163"
                        z3="4.34709"
                        zFract="0.2173545"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="12.45884"
                        xFract="0.99924994"
                        y3="8.82635"
                        yFract="0.75085129"
                        z3="4.35409"
                        zFract="0.2177045"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="4.15356"
                        xFract="0.33313251"
                        y3="8.82875"
                        yFract="0.75105545"
                        z3="4.34923"
                        zFract="0.2174615"/>
                  <atom elementType="Au"
                        id="a48"
                        x3="8.31406"
                        xFract="0.66682163"
                        y3="8.82184"
                        yFract="0.75046763"
                        z3="4.35355"
                        zFract="0.2176775"/>
                  <atom elementType="Au"
                        id="a49"
                        x3="2.06807"
                        xFract="0.16586768"
                        y3="1.4799"
                        yFract="0.12589404"
                        z3="5.94027"
                        zFract="0.2970135"/>
                  <atom elementType="Au"
                        id="a50"
                        x3="6.24067"
                        xFract="0.50052727"
                        y3="1.48076"
                        yFract="0.1259672"
                        z3="5.92894"
                        zFract="0.296447"/>
                  <atom elementType="Au"
                        id="a51"
                        x3="10.37282"
                        xFract="0.83194261"
                        y3="1.49385"
                        yFract="0.12708075"
                        z3="5.94407"
                        zFract="0.2972035"/>
                  <atom elementType="Au"
                        id="a52"
                        x3="2.09761"
                        xFract="0.1682369"
                        y3="4.42081"
                        yFract="0.37607515"
                        z3="5.93762"
                        zFract="0.296881"/>
                  <atom elementType="Au"
                        id="a53"
                        x3="6.19087"
                        xFract="0.4965331"
                        y3="4.44039"
                        yFract="0.3777408"
                        z3="5.94997"
                        zFract="0.2974985"/>
                  <atom elementType="Au"
                        id="a54"
                        x3="10.38113"
                        xFract="0.8326091"
                        y3="4.43959"
                        yFract="0.37767275"
                        z3="5.93221"
                        zFract="0.2966105"/>
                  <atom elementType="Au"
                        id="a55"
                        x3="2.05944"
                        xFract="0.16517551"
                        y3="7.39432"
                        yFract="0.62902952"
                        z3="5.92565"
                        zFract="0.2962825"/>
                  <atom elementType="Au"
                        id="a56"
                        x3="6.23057"
                        xFract="0.49971721"
                        y3="7.38105"
                        yFract="0.62790065"
                        z3="5.93521"
                        zFract="0.2967605"/>
                  <atom elementType="Au"
                        id="a57"
                        x3="10.38635"
                        xFract="0.83302777"
                        y3="7.37411"
                        yFract="0.62731027"
                        z3="5.94834"
                        zFract="0.297417"/>
                  <atom elementType="Au"
                        id="a58"
                        x3="2.0550"
                        xFract="0.16481941"
                        y3="10.3118"
                        yFract="0.87721746"
                        z3="5.93799"
                        zFract="0.2968995"/>
                  <atom elementType="Au"
                        id="a59"
                        x3="6.2467"
                        xFract="0.5010109"
                        y3="10.30869"
                        yFract="0.87695289"
                        z3="5.9335"
                        zFract="0.296675"/>
                  <atom elementType="Au"
                        id="a60"
                        x3="10.38018"
                        xFract="0.83253291"
                        y3="10.3105"
                        yFract="0.87710687"
                        z3="5.9506"
                        zFract="0.29753"/>
                  <atom elementType="Au"
                        id="a61"
                        x3="12.45023"
                        xFract="0.99855939"
                        y3="0.0276"
                        yFract="0.00234791"
                        z3="7.21629"
                        zFract="0.3608145"/>
                  <atom elementType="Au"
                        id="a62"
                        x3="4.15314"
                        xFract="0.33309882"
                        y3="11.7437"
                        yFract="0.99902817"
                        z3="7.2136"
                        zFract="0.36068"/>
                  <atom elementType="Au"
                        id="a63"
                        x3="8.30809"
                        xFract="0.66634281"
                        y3="0.03334"
                        yFract="0.00283621"
                        z3="7.22673"
                        zFract="0.3613365"/>
                  <atom elementType="Au"
                        id="a64"
                        x3="12.4495"
                        xFract="0.99850084"
                        y3="2.97755"
                        yFract="0.25329805"
                        z3="7.17835"
                        zFract="0.3589175"/>
                  <atom elementType="Au"
                        id="a65"
                        x3="4.1611"
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      </module>
   </module>
</module>
