<?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">2022-09-26T16:41:40.000</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>
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                        y3="1.4693905"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="6.23409592"
                        xFract="0.5000"
                        y3="1.4693905"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a3"
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                        xFract="0.83333333"
                        y3="1.4693905"
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                        xFract="0.16666667"
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                        xFract="0.5000"
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                        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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                        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"
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                        xFract="0.16666667"
                        y3="10.2857335"
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                        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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                        xFract="0.83333333"
                        y3="10.2857335"
                        yFract="0.8750"
                        z3="0.0000"
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                        z3="1.4693904"
                        zFract="0.07346952"/>
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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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                        id="a18"
                        x3="8.31212794"
                        xFract="0.66666667"
                        y3="2.938781"
                        yFract="0.2500"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a19"
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                        xFract="0.0000"
                        y3="5.877562"
                        yFract="0.5000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a20"
                        x3="4.15606391"
                        xFract="0.33333333"
                        y3="5.877562"
                        yFract="0.5000"
                        z3="1.4693904"
                        zFract="0.07346952"/>
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                        id="a21"
                        x3="8.31212794"
                        xFract="0.66666667"
                        y3="5.877562"
                        yFract="0.5000"
                        z3="1.4693904"
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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"
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                        id="a29"
                        x3="6.23409592"
                        xFract="0.5000"
                        y3="4.4081715"
                        yFract="0.3750"
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                        xFract="0.5000"
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                        y3="11.75253352"
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                        zFract="0.21756965"/>
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                        id="a39"
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                  <bond atomRefs2="a80 a85" order="S"/>
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                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
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               <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">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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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>
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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">
                  <scalar dataType="xsd:boolean">false</scalar>
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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">-304.16459830</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-304.15229607</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-304.15844718</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.2494</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4826977E-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="12.46724"
                        xFract="0.99992366"
                        y3="0.00433"
                        yFract="0.00036835"
                        z3="4.3562"
                        zFract="0.21781"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="4.15736"
                        xFract="0.33343728"
                        y3="0.00577"
                        yFract="0.00049085"
                        z3="4.35351"
                        zFract="0.2176755"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="8.31408"
                        xFract="0.66682323"
                        y3="0.00693"
                        yFract="0.00058953"
                        z3="4.35558"
                        zFract="0.217779"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="12.46452"
                        xFract="0.9997055"
                        y3="2.94388"
                        yFract="0.25043377"
                        z3="4.3580"
                        zFract="0.2179"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="4.15826"
                        xFract="0.33350947"
                        y3="2.9428"
                        yFract="0.25034189"
                        z3="4.34671"
                        zFract="0.2173355"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="8.31426"
                        xFract="0.66683767"
                        y3="2.9473"
                        yFract="0.25072471"
                        z3="4.35627"
                        zFract="0.2178135"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="12.46441"
                        xFract="0.99969668"
                        y3="5.88337"
                        yFract="0.50049408"
                        z3="4.35601"
                        zFract="0.2178005"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="4.1578"
                        xFract="0.33347257"
                        y3="5.88661"
                        yFract="0.50076971"
                        z3="4.3512"
                        zFract="0.21756"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="8.31471"
                        xFract="0.66687376"
                        y3="5.88426"
                        yFract="0.50056979"
                        z3="4.35625"
                        zFract="0.2178125"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="12.46469"
                        xFract="0.99971914"
                        y3="8.82356"
                        yFract="0.75061395"
                        z3="4.35503"
                        zFract="0.2177515"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="4.15767"
                        xFract="0.33346215"
                        y3="8.8252"
                        yFract="0.75075346"
                        z3="4.3519"
                        zFract="0.217595"/>
                  <atom elementType="Au"
                        id="a48"
                        x3="8.3135"
                        xFract="0.66677672"
                        y3="8.8226"
                        yFract="0.75053228"
                        z3="4.35556"
                        zFract="0.217778"/>
                  <atom elementType="Au"
                        id="a49"
                        x3="2.06868"
                        xFract="0.1659166"
                        y3="1.48783"
                        yFract="0.12656864"
                        z3="5.93984"
                        zFract="0.296992"/>
                  <atom elementType="Au"
                        id="a50"
                        x3="6.24855"
                        xFract="0.50115928"
                        y3="1.48864"
                        yFract="0.12663754"
                        z3="5.93933"
                        zFract="0.2969665"/>
                  <atom elementType="Au"
                        id="a51"
                        x3="10.39149"
                        xFract="0.83344002"
                        y3="1.50205"
                        yFract="0.12777832"
                        z3="5.94823"
                        zFract="0.2974115"/>
                  <atom elementType="Au"
                        id="a52"
                        x3="2.07549"
                        xFract="0.16646279"
                        y3="4.43035"
                        yFract="0.37688671"
                        z3="5.93185"
                        zFract="0.2965925"/>
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                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a87" order="S"/>
                  <bond atomRefs2="a74 a83" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a84" order="S"/>
                  <bond atomRefs2="a79 a85" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a81 a85" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a86" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
               </bondArray>
               <formula concise="C4H9Au72NO">
                  <atomArray count="4 9 72 1 1" elementType="C H Au N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14259.640499999981</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
