<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2026-02-11T19:04:51.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.231900215311603</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.139099121</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">79.48</scalar>
               </crystal>
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                        zFract="0.0000"/>
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                        xFract="0.49138001"
                        y3="0.76164375"
                        yFract="0.06897"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.38091498"
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                        y3="5.33117509"
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                        z3="0.38091498"
                        zFract="0.01578"/>
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                        id="a8"
                        x3="14.35454835"
                        xFract="0.814655"
                        y3="5.33117509"
                        yFract="0.48276001"
                        z3="0.38091498"
                        zFract="0.01578"/>
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                        id="a9"
                        x3="4.10127786"
                        xFract="0.13793001"
                        y3="9.9007062"
                        yFract="0.89655"
                        z3="0.76158858"
                        zFract="0.03155"/>
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                        x3="8.20257762"
                        xFract="0.38793001"
                        y3="9.9007062"
                        yFract="0.89655"
                        z3="0.76158858"
                        zFract="0.03155"/>
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                        xFract="0.63793001"
                        y3="9.9007062"
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                        z3="0.76158858"
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                        xFract="0.88793001"
                        y3="9.9007062"
                        yFract="0.89655"
                        z3="0.76158858"
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                        yFract="0.31033999"
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                        y3="3.4271207"
                        yFract="0.31033999"
                        z3="1.14250356"
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                        yFract="0.31033999"
                        z3="1.14250356"
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                        yFract="0.72413999"
                        z3="1.52317715"
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                        id="a18"
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                        xFract="0.2844825"
                        y3="7.99676236"
                        yFract="0.72413999"
                        z3="1.52317715"
                        zFract="0.0631"/>
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                        xFract="0.5344825"
                        y3="7.99676236"
                        yFract="0.72413999"
                        z3="1.52317715"
                        zFract="0.0631"/>
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                        id="a20"
                        x3="14.35454789"
                        xFract="0.7844825"
                        y3="7.99676236"
                        yFract="0.72413999"
                        z3="1.52317715"
                        zFract="0.0631"/>
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                        id="a21"
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                        xFract="0.1077575"
                        y3="1.52317719"
                        yFract="0.13793001"
                        z3="1.90409214"
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                        id="a22"
                        x3="6.15192892"
                        xFract="0.3577575"
                        y3="1.52317719"
                        yFract="0.13793001"
                        z3="1.90409214"
                        zFract="0.07888"/>
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                        x3="10.25322868"
                        xFract="0.6077575"
                        y3="1.52317719"
                        yFract="0.13793001"
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                        zFract="0.07888"/>
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                        id="a24"
                        x3="14.35452844"
                        xFract="0.8577575"
                        y3="1.52317719"
                        yFract="0.13793001"
                        z3="1.90409214"
                        zFract="0.07888"/>
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                        id="a25"
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                        xFract="0.181035"
                        y3="6.09270852"
                        yFract="0.55172002"
                        z3="2.28476573"
                        zFract="0.09465"/>
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                        id="a26"
                        x3="8.2025986"
                        xFract="0.431035"
                        y3="6.09270852"
                        yFract="0.55172002"
                        z3="2.28476573"
                        zFract="0.09465"/>
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                        x3="12.30389837"
                        xFract="0.681035"
                        y3="6.09270852"
                        yFract="0.55172002"
                        z3="2.28476573"
                        zFract="0.09465"/>
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                        id="a28"
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                        y3="6.09270852"
                        yFract="0.55172002"
                        z3="2.28476573"
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                        y3="10.66235018"
                        yFract="0.96552002"
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                        xFract="0.75431"
                        y3="10.66235018"
                        yFract="0.96552002"
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                        yFract="0.37931001"
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                        xFract="0.1508625"
                        y3="8.75829579"
                        yFract="0.7931"
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                        id="a38"
                        x3="8.20259814"
                        xFract="0.4008625"
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                  <bond atomRefs2="a100 a128" order="S"/>
                  <bond atomRefs2="a101 a128" order="S"/>
                  <bond atomRefs2="a101 a111" order="S"/>
                  <bond atomRefs2="a101 a127" order="S"/>
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                  <bond atomRefs2="a102 a127" order="S"/>
                  <bond atomRefs2="a103 a113" order="S"/>
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                  <bond atomRefs2="a105 a113" order="S"/>
                  <bond atomRefs2="a106 a114" order="S"/>
                  <bond atomRefs2="a107 a109" order="S"/>
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                  <bond atomRefs2="a112 a119" order="S"/>
                  <bond atomRefs2="a112 a120" order="S"/>
               </bondArray>
               <formula concise="C6H12Au102N2O4S2">
                  <atomArray count="6 12 102 2 4 2" elementType="C H Au N O S"/>
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                  <scalar units="unit:dalton">20318.793299999983</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-02</scalar>
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                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
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                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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                  <scalar dataType="xsd:double">1204.0000</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <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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                         delimiter="|"
                         dictRef="v:pseudopotential"
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0.001073 -0.007442 0.044929 0.000805 -0.011113 0.016753 -0.001311 0.017287 0.012724 0.026323 -0.014294 0.019298 -0.007121 0.002457 0.000268 -0.011206 0.002765 -0.000592</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-511.02751056</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-510.99466357</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-511.01656157</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.1627</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1540258E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.405199</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.23190056471268</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.139099</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">79.48</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="4.10132023"
                        xFract="0.24138001"
                        y3="0.7616438"
                        yFract="0.06897"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="8.20261998"
                        xFract="0.49138001"
                        y3="0.7616438"
                        yFract="0.06897"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="12.30391973"
                        xFract="0.74138001"
                        y3="0.7616438"
                        yFract="0.06897"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="16.40521948"
                        xFract="0.99138001"
                        y3="0.7616438"
                        yFract="0.06897"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="2.05064897"
                        xFract="0.064655"
                        y3="5.3311753"
                        yFract="0.48276001"
                        z3="0.38091498"
                        zFract="0.01578"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="6.15194872"
                        xFract="0.314655"
                        y3="5.3311753"
                        yFract="0.48276001"
                        z3="0.38091498"
                        zFract="0.01578"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="10.25324847"
                        xFract="0.564655"
                        y3="5.3311753"
                        yFract="0.48276001"
                        z3="0.38091498"
                        zFract="0.01578"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="14.35454822"
                        xFract="0.814655"
                        y3="5.3311753"
                        yFract="0.48276001"
                        z3="0.38091498"
                        zFract="0.01578"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="4.10127766"
                        xFract="0.13793001"
                        y3="9.90070655"
                        yFract="0.89655"
                        z3="0.7615886"
                        zFract="0.03155"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="8.20257741"
                        xFract="0.38793001"
                        y3="9.90070655"
                        yFract="0.89655"
                        z3="0.7615886"
                        zFract="0.03155"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="12.30387716"
                        xFract="0.63793001"
                        y3="9.90070655"
                        yFract="0.89655"
                        z3="0.7615886"
                        zFract="0.03155"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="16.40517691"
                        xFract="0.88793001"
                        y3="9.90070655"
                        yFract="0.89655"
                        z3="0.7615886"
                        zFract="0.03155"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="4.10129905"
                        xFract="0.21120749"
                        y3="3.42712079"
                        yFract="0.31033999"
                        z3="1.14250356"
                        zFract="0.04733"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="8.2025988"
                        xFract="0.46120749"
                        y3="3.42712079"
                        yFract="0.31033999"
                        z3="1.14250356"
                        zFract="0.04733"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="12.30389855"
                        xFract="0.71120749"
                        y3="3.42712079"
                        yFract="0.31033999"
                        z3="1.14250356"
                        zFract="0.04733"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="16.4051983"
                        xFract="0.96120749"
                        y3="3.42712079"
                        yFract="0.31033999"
                        z3="1.14250356"
                        zFract="0.04733"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="2.05064852"
                        xFract="0.0344825"
                        y3="7.99676261"
                        yFract="0.72413999"
                        z3="1.52317722"
                        zFract="0.0631"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="6.15194827"
                        xFract="0.2844825"
                        y3="7.99676261"
                        yFract="0.72413999"
                        z3="1.52317722"
                        zFract="0.0631"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="10.25324802"
                        xFract="0.5344825"
                        y3="7.99676261"
                        yFract="0.72413999"
                        z3="1.52317722"
                        zFract="0.0631"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="14.35454777"
                        xFract="0.7844825"
                        y3="7.99676261"
                        yFract="0.72413999"
                        z3="1.52317722"
                        zFract="0.0631"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="2.05062914"
                        xFract="0.1077575"
                        y3="1.52317719"
                        yFract="0.13793001"
                        z3="1.90409206"
                        zFract="0.07888"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="6.15192889"
                        xFract="0.3577575"
                        y3="1.52317719"
                        yFract="0.13793001"
                        z3="1.90409206"
                        zFract="0.07888"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="10.25322864"
                        xFract="0.6077575"
                        y3="1.52317719"
                        yFract="0.13793001"
                        z3="1.90409206"
                        zFract="0.07888"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="14.35452839"
                        xFract="0.8577575"
                        y3="1.52317719"
                        yFract="0.13793001"
                        z3="1.90409206"
                        zFract="0.07888"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="4.10129871"
                        xFract="0.181035"
                        y3="6.09270877"
                        yFract="0.55172002"
                        z3="2.28476572"
                        zFract="0.09465"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="8.20259846"
                        xFract="0.431035"
                        y3="6.09270877"
                        yFract="0.55172002"
                        z3="2.28476572"
                        zFract="0.09465"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="12.30389821"
                        xFract="0.681035"
                        y3="6.09270877"
                        yFract="0.55172002"
                        z3="2.28476572"
                        zFract="0.09465"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="16.40519796"
                        xFract="0.931035"
                        y3="6.09270877"
                        yFract="0.55172002"
                        z3="2.28476572"
                        zFract="0.09465"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="2.05064812"
                        xFract="0.00431"
                        y3="10.66235059"
                        yFract="0.96552002"
                        z3="2.66568075"
                        zFract="0.11043"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="6.15194787"
                        xFract="0.25431"
                        y3="10.66235059"
                        yFract="0.96552002"
                        z3="2.66568075"
                        zFract="0.11043"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="10.25324762"
                        xFract="0.50431"
                        y3="10.66235059"
                        yFract="0.96552002"
                        z3="2.66568075"
                        zFract="0.11043"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="14.35454737"
                        xFract="0.75431"
                        y3="10.66235059"
                        yFract="0.96552002"
                        z3="2.66568075"
                        zFract="0.11043"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="2.05062863"
                        xFract="0.077585"
                        y3="4.18876484"
                        yFract="0.37931001"
                        z3="3.04635441"
                        zFract="0.12620001"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="6.15192838"
                        xFract="0.327585"
                        y3="4.18876484"
                        yFract="0.37931001"
                        z3="3.04635441"
                        zFract="0.12620001"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="10.25322813"
                        xFract="0.577585"
                        y3="4.18876484"
                        yFract="0.37931001"
                        z3="3.04635441"
                        zFract="0.12620001"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="14.35452788"
                        xFract="0.827585"
                        y3="4.18876484"
                        yFract="0.37931001"
                        z3="3.04635441"
                        zFract="0.12620001"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="4.10129826"
                        xFract="0.1508625"
                        y3="8.75829608"
                        yFract="0.7931"
                        z3="3.42726945"
                        zFract="0.14198001"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="8.20259801"
                        xFract="0.4008625"
                        y3="8.75829608"
                        yFract="0.7931"
                        z3="3.42726945"
                        zFract="0.14198001"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="12.30389776"
                        xFract="0.6508625"
                        y3="8.75829608"
                        yFract="0.7931"
                        z3="3.42726945"
                        zFract="0.14198001"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="16.40519751"
                        xFract="0.9008625"
                        y3="8.75829608"
                        yFract="0.7931"
                        z3="3.42726945"
                        zFract="0.14198001"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="4.10129936"
                        xFract="0.2241375"
                        y3="2.28482092"
                        yFract="0.2069"
                        z3="3.80794277"
                        zFract="0.15775"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="8.20259911"
                        xFract="0.4741375"
                        y3="2.28482092"
                        yFract="0.2069"
                        z3="3.80794277"
                        zFract="0.15775"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="12.30389886"
                        xFract="0.7241375"
                        y3="2.28482092"
                        yFract="0.2069"
                        z3="3.80794277"
                        zFract="0.15775"/>
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         </module>
      </module>
   </module>
</module>
