<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-03T03:14:29.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.755124</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.816343</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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                        id="a1"
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                        xFract="0.1250"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.4081715"
                        xFract="0.3750"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="7.3469525"
                        xFract="0.6250"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="10.2857335"
                        xFract="0.8750"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="1.4693905"
                        xFract="0.1250"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.4081715"
                        xFract="0.3750"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.3469525"
                        xFract="0.6250"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="10.2857335"
                        xFract="0.8750"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.4693905"
                        xFract="0.1250"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="4.4081715"
                        xFract="0.3750"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="7.3469525"
                        xFract="0.6250"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="10.2857335"
                        xFract="0.8750"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="2.938781"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.877562"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="8.816343"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="2.938781"
                        xFract="0.2500"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="5.877562"
                        xFract="0.5000"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="8.816343"
                        xFract="0.7500"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="2.938781"
                        xFract="0.2500"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="5.877562"
                        xFract="0.5000"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="8.816343"
                        xFract="0.7500"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="1.41965281"
                        xFract="0.12076885"
                        y3="1.45459291"
                        yFract="0.16498824"
                        z3="4.1100238"
                        zFract="0.20550119"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.35885029"
                        xFract="0.37080428"
                        y3="1.42571181"
                        yFract="0.16171238"
                        z3="4.0594604"
                        zFract="0.20297302"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.42614512"
                        xFract="0.63173686"
                        y3="1.4422183"
                        yFract="0.16358464"
                        z3="4.0795316"
                        zFract="0.20397658"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.30487837"
                        xFract="0.87662864"
                        y3="1.46081205"
                        yFract="0.16569365"
                        z3="4.136899"
                        zFract="0.20684495"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.46628092"
                        xFract="0.12473547"
                        y3="4.41769297"
                        yFract="0.50107998"
                        z3="4.1295834"
                        zFract="0.20647917"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.4015496"
                        xFract="0.37443668"
                        y3="4.41024537"
                        yFract="0.50023523"
                        z3="4.1024724"
                        zFract="0.20512362"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.35197053"
                        xFract="0.62542688"
                        y3="4.4211101"
                        yFract="0.50146757"
                        z3="4.1460192"
                        zFract="0.20730096"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.29528089"
                        xFract="0.87581219"
                        y3="4.39616443"
                        yFract="0.49863809"
                        z3="4.1180542"
                        zFract="0.20590271"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.4802252"
                        xFract="0.1259217"
                        y3="7.32093262"
                        yFract="0.83038201"
                        z3="4.1608294"
                        zFract="0.20804147"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.38009262"
                        xFract="0.37261135"
                        y3="7.35401066"
                        yFract="0.83413391"
                        z3="4.0737416"
                        zFract="0.20368708"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.36898019"
                        xFract="0.62687388"
                        y3="7.34877789"
                        yFract="0.83354038"
                        z3="4.1102214"
                        zFract="0.20551107"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.31414093"
                        xFract="0.8774166"
                        y3="7.36318292"
                        yFract="0.83517428"
                        z3="4.1237724"
                        zFract="0.20618862"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="11.75413257"
                        xFract="0.99991566"
                        y3="8.8148146"
                        yFract="0.99982664"
                        z3="6.2092532"
                        zFract="0.31046266"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="2.92277863"
                        xFract="0.24863869"
                        y3="0.01030295"
                        yFract="0.00116862"
                        z3="6.1531898"
                        zFract="0.30765949"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="5.88702734"
                        xFract="0.50080521"
                        y3="8.80127931"
                        yFract="0.99829139"
                        z3="6.1489594"
                        zFract="0.30744797"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="8.83449033"
                        xFract="0.75154378"
                        y3="8.81620802"
                        yFract="0.99998469"
                        z3="6.2021702"
                        zFract="0.31010851"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="11.75389077"
                        xFract="0.99989509"
                        y3="2.93755144"
                        yFract="0.33319387"
                        z3="6.2082632"
                        zFract="0.31041316"/>
                  <atom elementType="Au"
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                        xFract="0.24590433"
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                  <atom elementType="Au"
                        id="a43"
                        x3="5.8626036"
                        xFract="0.4987275"
                        y3="2.78972773"
                        yFract="0.31642686"
                        z3="5.9755348"
                        zFract="0.29877674"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="8.85866462"
                        xFract="0.75360027"
                        y3="2.92783275"
                        yFract="0.33209152"
                        z3="6.1762506"
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                  <atom elementType="Au"
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                        xFract="0.50048041"
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                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a55" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C3H6Au48">
                  <atomArray count="3 6 48" elementType="C H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9490.4265</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">546.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Au 04Oct2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Au H C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">196.966 1.000 12.011</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 4.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">48 6 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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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">-196.05158253</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-196.04371375</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-196.04764814</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.8993</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1661416E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.755124</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.816343</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="1.46939"
                        xFract="0.12499996"
                        y3="1.46939"
                        yFract="0.16666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.40817"
                        xFract="0.37499987"
                        y3="1.46939"
                        yFract="0.16666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="7.34695"
                        xFract="0.62499979"
                        y3="1.46939"
                        yFract="0.16666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="10.28573"
                        xFract="0.8749997"
                        y3="1.46939"
                        yFract="0.16666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="1.46939"
                        xFract="0.12499996"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.40817"
                        xFract="0.37499987"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.34695"
                        xFract="0.62499979"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="10.28573"
                        xFract="0.8749997"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.46939"
                        xFract="0.12499996"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="4.40817"
                        xFract="0.37499987"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="7.34695"
                        xFract="0.62499979"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="10.28573"
                        xFract="0.8749997"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="2.93878"
                        xFract="0.24999991"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.87756"
                        xFract="0.49999983"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="8.81634"
                        xFract="0.74999974"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="2.93878"
                        xFract="0.24999991"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="5.87756"
                        xFract="0.49999983"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="8.81634"
                        xFract="0.74999974"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="2.93878"
                        xFract="0.24999991"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="5.87756"
                        xFract="0.49999983"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="8.81634"
                        xFract="0.74999974"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="1.44234"
                        xFract="0.12269883"
                        y3="1.46358"
                        yFract="0.16600761"
                        z3="4.12284"
                        zFract="0.206142"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.40589"
                        xFract="0.37480591"
                        y3="1.46158"
                        yFract="0.16578076"
                        z3="4.11339"
                        zFract="0.2056695"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.3791"
                        xFract="0.62773476"
                        y3="1.46462"
                        yFract="0.16612557"
                        z3="4.12015"
                        zFract="0.2060075"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.28836"
                        xFract="0.87522343"
                        y3="1.46787"
                        yFract="0.1664942"
                        z3="4.1461"
                        zFract="0.207305"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.50636"
                        xFract="0.12814497"
                        y3="4.42714"
                        yFract="0.50215152"
                        z3="4.17314"
                        zFract="0.208657"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.40705"
                        xFract="0.37490459"
                        y3="4.42169"
                        yFract="0.50153335"
                        z3="4.13801"
                        zFract="0.2069005"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.30975"
                        xFract="0.62183521"
                        y3="4.43352"
                        yFract="0.50287517"
                        z3="4.16909"
                        zFract="0.2084545"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.28607"
                        xFract="0.87502863"
                        y3="4.40155"
                        yFract="0.49924895"
                        z3="4.13087"
                        zFract="0.2065435"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.50939"
                        xFract="0.12840273"
                        y3="7.31209"
                        yFract="0.82937903"
                        z3="4.17293"
                        zFract="0.2086465"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.40789"
                        xFract="0.37497605"
                        y3="7.32462"
                        yFract="0.83080025"
                        z3="4.13375"
                        zFract="0.2066875"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.31697"
                        xFract="0.62244941"
                        y3="7.32256"
                        yFract="0.8305666"
                        z3="4.16299"
                        zFract="0.2081495"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.29102"
                        xFract="0.87544972"
                        y3="7.34774"
                        yFract="0.83342266"
                        z3="4.13108"
                        zFract="0.206554"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="0.00394"
                        xFract="0.00033517"
                        y3="8.80311"
                        yFract="0.99849904"
                        z3="6.19057"
                        zFract="0.3095285"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="2.94061"
                        xFract="0.25015559"
                        y3="0.0174"
                        yFract="0.00197361"
                        z3="6.1616"
                        zFract="0.30808"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="5.88157"
                        xFract="0.50034096"
                        y3="0.02534"
                        yFract="0.00287421"
                        z3="6.16402"
                        zFract="0.308201"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="8.82503"
                        xFract="0.750739"
                        y3="8.80633"
                        yFract="0.99886427"
                        z3="6.18822"
                        zFract="0.309411"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="-0.00365"
                        xFract="-0.0003105"
                        y3="2.94046"
                        yFract="0.33352378"
                        z3="6.19447"
                        zFract="0.3097235"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="2.93828"
                        xFract="0.24995738"
                        y3="2.89076"
                        yFract="0.32788652"
                        z3="6.1706"
                        zFract="0.30853"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="5.87815"
                        xFract="0.50005002"
                        y3="2.8980"
                        yFract="0.32870772"
                        z3="6.14323"
                        zFract="0.3071615"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="8.81815"
                        xFract="0.75015372"
                        y3="2.94335"
                        yFract="0.33385158"
                        z3="6.1921"
                        zFract="0.309605"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="-0.01871"
                        xFract="-0.00159165"
                        y3="5.8707"
                        yFract="0.66588834"
                        z3="6.19417"
                        zFract="0.3097085"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="2.94216"
                        xFract="0.25028745"
                        y3="5.83147"
                        yFract="0.66143865"
                        z3="6.34692"
                        zFract="0.317346"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="5.87682"
                        xFract="0.49993688"
                        y3="5.89358"
                        yFract="0.66848352"
                        z3="6.33319"
                        zFract="0.3166595"/>
                  <atom elementType="Au"
                        id="a48"
                        x3="8.83067"
                        xFract="0.75121879"
                        y3="5.87396"
                        yFract="0.66625811"
                        z3="6.19393"
                        zFract="0.3096965"/>
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                        id="a49"
                        x3="5.71705"
                        xFract="0.48634536"
                        y3="4.80654"
                        yFract="0.54518523"
                        z3="10.24883"
                        zFract="0.5124415"/>
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                        id="a50"
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                        xFract="0.59025579"
                        y3="4.70929"
                        yFract="0.53415458"
                        z3="8.94856"
                        zFract="0.447428"/>
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                        xFract="0.46104745"
                        y3="3.77974"
                        yFract="0.42871971"
                        z3="8.82185"
                        zFract="0.4410925"/>
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                        xFract="0.27558876"
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                        yFract="0.77912123"
                        z3="8.68446"
                        zFract="0.434223"/>
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                        yFract="0.56959671"
                        z3="8.82876"
                        zFract="0.441438"/>
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                        y3="6.88997"
                        yFract="0.78149977"
                        z3="8.68905"
                        zFract="0.4344525"/>
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                        xFract="0.31747007"
                        y3="5.91995"
                        yFract="0.67147456"
                        z3="8.44654"
                        zFract="0.422327"/>
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                        xFract="0.43962276"
                        y3="5.91027"
                        yFract="0.67037659"
                        z3="8.49872"
                        zFract="0.424936"/>
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                        xFract="0.49852473"
                        y3="4.73414"
                        yFract="0.53697321"
                        z3="9.1539"
                        zFract="0.457695"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a55" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C3H6Au48">
                  <atomArray count="3 6 48" elementType="C H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9490.4265</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
