<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-09T09:13:01.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="5.68707706"
                        xFract="0.63601241"
                        y3="3.29207433"
                        yFract="0.63614004"
                        z3="6.58789126"
                        zFract="0.2502166"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="5.62726623"
                        xFract="0.7955779"
                        y3="1.53022321"
                        yFract="0.29569085"
                        z3="9.1206737"
                        zFract="0.35641458"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.22485067"
                        xFract="0.63880511"
                        y3="0.71772329"
                        yFract="0.1386884"
                        z3="6.33942496"
                        zFract="0.24744638"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="7.037491"
                        xFract="0.78705058"
                        y3="4.07363096"
                        yFract="0.7871632"
                        z3="9.07481989"
                        zFract="0.3473327"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.72752592"
                        xFract="0.1387285"
                        y3="3.30661914"
                        yFract="0.63895059"
                        z3="6.3390432"
                        zFract="0.24742801"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56726583"
                        xFract="0.28707725"
                        y3="1.48644474"
                        yFract="0.28723137"
                        z3="8.70818664"
                        zFract="0.34727476"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="1.21733076"
                        xFract="0.13619372"
                        y3="0.70411511"
                        yFract="0.13605884"
                        z3="6.2231051"
                        zFract="0.25023406"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="4.12980881"
                        xFract="0.29564969"
                        y3="4.1173464"
                        yFract="0.7956105"
                        z3="9.12157235"
                        zFract="0.35645143"/>
                  <atom elementType="H"
                        id="a17"
                        x3="8.48871791"
                        xFract="0.94936888"
                        y3="4.91348547"
                        yFract="0.94945148"
                        z3="10.06756663"
                        zFract="0.38305488"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.01673749"
                        xFract="0.44922509"
                        y3="2.32501475"
                        yFract="0.44927144"
                        z3="9.70400926"
                        zFract="0.38312888"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Au16">
                  <atomArray count="2 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="5.68707707"
                        xFract="0.63601241"
                        y3="3.29207432"
                        yFract="0.63614004"
                        z3="6.58789129"
                        zFract="0.2502166"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="5.62726626"
                        xFract="0.7955779"
                        y3="1.53022322"
                        yFract="0.29569085"
                        z3="9.12067382"
                        zFract="0.35641459"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.22485068"
                        xFract="0.63880511"
                        y3="0.71772331"
                        yFract="0.1386884"
                        z3="6.33942501"
                        zFract="0.24744638"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="7.037491"
                        xFract="0.78705058"
                        y3="4.07363094"
                        yFract="0.7871632"
                        z3="9.07481982"
                        zFract="0.3473327"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.72752593"
                        xFract="0.1387285"
                        y3="3.30661912"
                        yFract="0.63895059"
                        z3="6.3390432"
                        zFract="0.24742801"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56726583"
                        xFract="0.28707725"
                        y3="1.48644472"
                        yFract="0.28723137"
                        z3="8.70818673"
                        zFract="0.34727476"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="1.21733076"
                        xFract="0.13619372"
                        y3="0.70411509"
                        yFract="0.13605884"
                        z3="6.22310513"
                        zFract="0.25023406"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="4.12980878"
                        xFract="0.29564969"
                        y3="4.11734637"
                        yFract="0.7956105"
                        z3="9.1215723"
                        zFract="0.35645143"/>
                  <atom elementType="H"
                        id="a17"
                        x3="8.4887179"
                        xFract="0.94936888"
                        y3="4.91348546"
                        yFract="0.94945148"
                        z3="10.0675666"
                        zFract="0.38305488"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.01673749"
                        xFract="0.44922509"
                        y3="2.32501476"
                        yFract="0.44927144"
                        z3="9.70400931"
                        zFract="0.38312888"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Au16">
                  <atomArray count="2 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">178.3560</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Au 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Au H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">196.966 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 2</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>
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            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68708"
                           xFract="0.63601332"
                           y3="3.29207"
                           yFract="0.6361392"
                           z3="6.58789"
                           zFract="0.25021655"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.62727"
                           xFract="0.79557884"
                           y3="1.53022"
                           yFract="0.29569023"
                           z3="9.12067"
                           zFract="0.35641442"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.22485"
                           xFract="0.63880531"
                           y3="0.71772"
                           yFract="0.13868776"
                           z3="6.33943"
                           zFract="0.24744659"/>
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                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
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                           id="a8"
                           x3="7.03749"
                           xFract="0.78705051"
                           y3="4.07363"
                           yFract="0.78716301"
                           z3="9.07482"
                           zFract="0.34733271"/>
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                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
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                           x3="2.72753"
                           xFract="0.1387291"
                           y3="3.30662"
                           yFract="0.63895076"
                           z3="6.33904"
                           zFract="0.24742787"/>
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                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
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                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
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                           x3="2.56727"
                           xFract="0.2870784"
                           y3="1.48644"
                           yFract="0.28723045"
                           z3="8.70819"
                           zFract="0.34727489"/>
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                           id="a14"
                           x3="1.21733"
                           xFract="0.13619312"
                           y3="0.70412"
                           yFract="0.13605978"
                           z3="6.22311"
                           zFract="0.25023425"/>
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                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
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                           id="a16"
                           x3="4.12981"
                           xFract="0.29564954"
                           y3="4.11735"
                           yFract="0.7956112"
                           z3="9.12157"
                           zFract="0.35645133"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48872"
                           xFract="0.94936879"
                           y3="4.91349"
                           yFract="0.94945236"
                           z3="10.06757"
                           zFract="0.38305501"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01674"
                           xFract="0.44922597"
                           y3="2.32501"
                           yFract="0.44927052"
                           z3="9.70401"
                           zFract="0.38312891"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
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                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a8 a17" order="S"/>
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                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.6871"
                           xFract="0.6360186"
                           y3="3.29205"
                           yFract="0.63613534"
                           z3="6.58778"
                           zFract="0.25021203"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.62755"
                           xFract="0.79560843"
                           y3="1.5304"
                           yFract="0.29572501"
                           z3="9.12087"
                           zFract="0.35642164"/>
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                           id="a6"
                           x3="4.22492"
                           xFract="0.63881031"
                           y3="0.71779"
                           yFract="0.13870129"
                           z3="6.3393"
                           zFract="0.247441"/>
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                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
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                           xFract="0.78702758"
                           y3="4.07352"
                           yFract="0.78714176"
                           z3="9.07494"
                           zFract="0.34733827"/>
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                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
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                           x3="2.72756"
                           xFract="0.13873605"
                           y3="3.3066"
                           yFract="0.63894689"
                           z3="6.33896"
                           zFract="0.24742455"/>
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                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
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                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56704"
                           xFract="0.28705334"
                           y3="1.4863"
                           yFract="0.2872034"
                           z3="8.70835"
                           zFract="0.34728221"/>
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                           id="a14"
                           x3="1.2173"
                           xFract="0.13618713"
                           y3="0.70413"
                           yFract="0.13606172"
                           z3="6.22297"
                           zFract="0.25022859"/>
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                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
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                           id="a16"
                           x3="4.13011"
                           xFract="0.29568344"
                           y3="4.11752"
                           yFract="0.79564405"
                           z3="9.12173"
                           zFract="0.35645687"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48854"
                           xFract="0.94934922"
                           y3="4.91338"
                           yFract="0.9494311"
                           z3="10.06769"
                           zFract="0.38306052"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01658"
                           xFract="0.44920782"
                           y3="2.32492"
                           yFract="0.44925313"
                           z3="9.70411"
                           zFract="0.38313353"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.83641831"
                           z3="1.83474"
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                           xFract="0.63882624"
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                           yFract="0.13873994"
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                           zFract="0.24742466"/>
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                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
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                           xFract="0.78695906"
                           y3="4.07317"
                           yFract="0.78707413"
                           z3="9.07529"
                           zFract="0.34735461"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
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                     <atom elementType="Au"
                           id="a10"
                           x3="2.72764"
                           xFract="0.13875331"
                           y3="3.30656"
                           yFract="0.63893916"
                           z3="6.33872"
                           zFract="0.2474146"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56638"
                           xFract="0.28698318"
                           y3="1.48588"
                           yFract="0.28712224"
                           z3="8.70883"
                           zFract="0.34730408"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21721"
                           xFract="0.13616628"
                           y3="0.70419"
                           yFract="0.13607331"
                           z3="6.22255"
                           zFract="0.25021157"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.13102"
                           xFract="0.29578587"
                           y3="4.11804"
                           yFract="0.79574453"
                           z3="9.12221"
                           zFract="0.35647345"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.4880"
                           xFract="0.94928858"
                           y3="4.91307"
                           yFract="0.9493712"
                           z3="10.06807"
                           zFract="0.38307785"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01609"
                           xFract="0.44915267"
                           y3="2.32464"
                           yFract="0.44919903"
                           z3="9.7044"
                           zFract="0.38314701"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68732"
                           xFract="0.6360776"
                           y3="3.29182"
                           yFract="0.6360909"
                           z3="6.58679"
                           zFract="0.25017136"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.63011"
                           xFract="0.79588817"
                           y3="1.53195"
                           yFract="0.29602452"
                           z3="9.12265"
                           zFract="0.35648573"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.22555"
                           xFract="0.63885715"
                           y3="0.7184"
                           yFract="0.13881916"
                           z3="6.33817"
                           zFract="0.24739237"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="7.03546"
                           xFract="0.78682106"
                           y3="4.07248"
                           yFract="0.7869408"
                           z3="9.07601"
                           zFract="0.34738808"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72782"
                           xFract="0.13879213"
                           y3="3.30647"
                           yFract="0.63892177"
                           z3="6.33823"
                           zFract="0.24739426"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56504"
                           xFract="0.28684144"
                           y3="1.48502"
                           yFract="0.28695606"
                           z3="8.70979"
                           zFract="0.34734791"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21703"
                           xFract="0.13612457"
                           y3="0.70431"
                           yFract="0.1360965"
                           z3="6.22171"
                           zFract="0.25017752"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.13285"
                           xFract="0.29599335"
                           y3="4.11907"
                           yFract="0.79594356"
                           z3="9.12317"
                           zFract="0.35650662"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48693"
                           xFract="0.94916898"
                           y3="4.91245"
                           yFract="0.94925139"
                           z3="10.06884"
                           zFract="0.38311288"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01511"
                           xFract="0.44904237"
                           y3="2.32408"
                           yFract="0.44909082"
                           z3="9.70498"
                           zFract="0.38317397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68736"
                           xFract="0.63608815"
                           y3="3.29178"
                           yFract="0.63608317"
                           z3="6.58663"
                           zFract="0.25016478"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.63053"
                           xFract="0.79593352"
                           y3="1.53221"
                           yFract="0.29607476"
                           z3="9.12295"
                           zFract="0.35649656"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.22566"
                           xFract="0.63886595"
                           y3="0.7185"
                           yFract="0.13883849"
                           z3="6.33798"
                           zFract="0.24738419"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="7.03516"
                           xFract="0.78678716"
                           y3="4.07231"
                           yFract="0.78690795"
                           z3="9.07618"
                           zFract="0.34739602"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72786"
                           xFract="0.13880076"
                           y3="3.30645"
                           yFract="0.63891791"
                           z3="6.33811"
                           zFract="0.24738929"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56471"
                           xFract="0.28680636"
                           y3="1.48481"
                           yFract="0.28691548"
                           z3="8.71002"
                           zFract="0.34735844"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21698"
                           xFract="0.1361133"
                           y3="0.70434"
                           yFract="0.1361023"
                           z3="6.2215"
                           zFract="0.25016902"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.1333"
                           xFract="0.29604372"
                           y3="4.11933"
                           yFract="0.7959938"
                           z3="9.1234"
                           zFract="0.35651451"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48666"
                           xFract="0.94913818"
                           y3="4.9123"
                           yFract="0.94922241"
                           z3="10.06902"
                           zFract="0.38312113"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01487"
                           xFract="0.44901563"
                           y3="2.32394"
                           yFract="0.44906376"
                           z3="9.70513"
                           zFract="0.3831809"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68754"
                           xFract="0.63611157"
                           y3="3.29185"
                           yFract="0.63609669"
                           z3="6.58625"
                           zFract="0.2501487"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.63046"
                           xFract="0.79593045"
                           y3="1.53212"
                           yFract="0.29605737"
                           z3="9.12362"
                           zFract="0.35652424"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.22574"
                           xFract="0.63886973"
                           y3="0.7186"
                           yFract="0.13885781"
                           z3="6.33805"
                           zFract="0.2473867"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="7.03529"
                           xFract="0.78680509"
                           y3="4.07235"
                           yFract="0.78691568"
                           z3="9.07658"
                           zFract="0.34741198"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72793"
                           xFract="0.13881537"
                           y3="3.30642"
                           yFract="0.63891211"
                           z3="6.3382"
                           zFract="0.24739283"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56477"
                           xFract="0.28681545"
                           y3="1.48482"
                           yFract="0.28691741"
                           z3="8.71059"
                           zFract="0.34738156"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21704"
                           xFract="0.13611566"
                           y3="0.70442"
                           yFract="0.13611776"
                           z3="6.22107"
                           zFract="0.25015118"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.13319"
                           xFract="0.29602818"
                           y3="4.1193"
                           yFract="0.795988"
                           z3="9.1240"
                           zFract="0.35653935"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.4861"
                           xFract="0.94907611"
                           y3="4.91197"
                           yFract="0.94915864"
                           z3="10.06921"
                           zFract="0.38313077"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01436"
                           xFract="0.44895713"
                           y3="2.32366"
                           yFract="0.44900966"
                           z3="9.70521"
                           zFract="0.38318585"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68809"
                           xFract="0.63618255"
                           y3="3.29207"
                           yFract="0.6361392"
                           z3="6.58512"
                           zFract="0.25010083"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.63026"
                           xFract="0.79592389"
                           y3="1.53184"
                           yFract="0.29600327"
                           z3="9.12564"
                           zFract="0.35660769"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.22601"
                           xFract="0.63888513"
                           y3="0.71891"
                           yFract="0.13891771"
                           z3="6.33826"
                           zFract="0.24739416"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="7.03571"
                           xFract="0.78686295"
                           y3="4.07248"
                           yFract="0.7869408"
                           z3="9.07779"
                           zFract="0.34746019"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72815"
                           xFract="0.13885994"
                           y3="3.30634"
                           yFract="0.63889665"
                           z3="6.33848"
                           zFract="0.24740384"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56494"
                           xFract="0.28684201"
                           y3="1.48484"
                           yFract="0.28692128"
                           z3="8.71227"
                           zFract="0.34744976"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21722"
                           xFract="0.13612079"
                           y3="0.70468"
                           yFract="0.136168"
                           z3="6.21979"
                           zFract="0.25009805"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.13287"
                           xFract="0.2959813"
                           y3="4.11923"
                           yFract="0.79597448"
                           z3="9.12579"
                           zFract="0.3566134"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48442"
                           xFract="0.94888895"
                           y3="4.91099"
                           yFract="0.94896927"
                           z3="10.06977"
                           zFract="0.38315928"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01282"
                           xFract="0.44878188"
                           y3="2.3228"
                           yFract="0.44884348"
                           z3="9.70548"
                           zFract="0.38320198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68917"
                           xFract="0.63632212"
                           y3="3.2925"
                           yFract="0.63622229"
                           z3="6.58285"
                           zFract="0.25000475"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.62985"
                           xFract="0.79590717"
                           y3="1.5313"
                           yFract="0.29589892"
                           z3="9.12968"
                           zFract="0.35677459"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.22654"
                           xFract="0.63891426"
                           y3="0.71953"
                           yFract="0.13903752"
                           z3="6.33868"
                           zFract="0.2474091"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="7.03655"
                           xFract="0.78697867"
                           y3="4.07274"
                           yFract="0.78699104"
                           z3="9.08021"
                           zFract="0.3475566"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72858"
                           xFract="0.13894835"
                           y3="3.30617"
                           yFract="0.6388638"
                           z3="6.33902"
                           zFract="0.24742508"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56529"
                           xFract="0.28689584"
                           y3="1.48489"
                           yFract="0.28693094"
                           z3="8.71565"
                           zFract="0.34758693"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21757"
                           xFract="0.13613034"
                           y3="0.70519"
                           yFract="0.13626655"
                           z3="6.21723"
                           zFract="0.24999183"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.13223"
                           xFract="0.29588946"
                           y3="4.11907"
                           yFract="0.79594356"
                           z3="9.12937"
                           zFract="0.35676152"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48105"
                           xFract="0.94851199"
                           y3="4.90904"
                           yFract="0.94859247"
                           z3="10.07088"
                           zFract="0.38321589"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.00973"
                           xFract="0.4484297"
                           y3="2.32108"
                           yFract="0.44851111"
                           z3="9.7060"
                           zFract="0.38323345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68873"
                           xFract="0.63626476"
                           y3="3.29233"
                           yFract="0.63618944"
                           z3="6.58378"
                           zFract="0.2500441"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.63002"
                           xFract="0.79591448"
                           y3="1.53152"
                           yFract="0.29594143"
                           z3="9.12802"
                           zFract="0.35670601"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.22633"
                           xFract="0.63890314"
                           y3="0.71928"
                           yFract="0.13898921"
                           z3="6.3385"
                           zFract="0.24740263"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="7.03621"
                           xFract="0.78693229"
                           y3="4.07263"
                           yFract="0.78696978"
                           z3="9.07922"
                           zFract="0.34751716"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7284"
                           xFract="0.13891145"
                           y3="3.30624"
                           yFract="0.63887733"
                           z3="6.3388"
                           zFract="0.24741644"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56515"
                           xFract="0.28687431"
                           y3="1.48487"
                           yFract="0.28692708"
                           z3="8.71427"
                           zFract="0.34753092"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21743"
                           xFract="0.1361271"
                           y3="0.70498"
                           yFract="0.13622597"
                           z3="6.21828"
                           zFract="0.25003539"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.13249"
                           xFract="0.29592629"
                           y3="4.11914"
                           yFract="0.79595709"
                           z3="9.1279"
                           zFract="0.3567007"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48243"
                           xFract="0.94866621"
                           y3="4.90984"
                           yFract="0.94874705"
                           z3="10.07043"
                           zFract="0.38319289"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.01099"
                           xFract="0.44857247"
                           y3="2.32179"
                           yFract="0.44864831"
                           z3="9.70579"
                           zFract="0.38322069"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68929"
                           xFract="0.63631046"
                           y3="3.29283"
                           yFract="0.63628606"
                           z3="6.58416"
                           zFract="0.2500575"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.6301"
                           xFract="0.79590767"
                           y3="1.53173"
                           yFract="0.29598201"
                           z3="9.12929"
                           zFract="0.3567574"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.22611"
                           xFract="0.63887686"
                           y3="0.71917"
                           yFract="0.13896795"
                           z3="6.33957"
                           zFract="0.24744706"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="7.03598"
                           xFract="0.78690627"
                           y3="4.0725"
                           yFract="0.78694466"
                           z3="9.07934"
                           zFract="0.34752282"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72843"
                           xFract="0.13892418"
                           y3="3.30616"
                           yFract="0.63886187"
                           z3="6.33979"
                           zFract="0.24745693"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56506"
                           xFract="0.28687944"
                           y3="1.48466"
                           yFract="0.2868865"
                           z3="8.71469"
                           zFract="0.34754861"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21814"
                           xFract="0.13622007"
                           y3="0.70525"
                           yFract="0.13627814"
                           z3="6.21867"
                           zFract="0.25004916"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.13254"
                           xFract="0.29594237"
                           y3="4.11906"
                           yFract="0.79594163"
                           z3="9.12914"
                           zFract="0.35675136"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48101"
                           xFract="0.94850914"
                           y3="4.9090"
                           yFract="0.94858474"
                           z3="10.07107"
                           zFract="0.38322381"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.00972"
                           xFract="0.44842898"
                           y3="2.32107"
                           yFract="0.44850918"
                           z3="9.70614"
                           zFract="0.38323921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69044"
                           xFract="0.636404"
                           y3="3.29386"
                           yFract="0.63648509"
                           z3="6.58493"
                           zFract="0.2500846"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.63028"
                           xFract="0.79589837"
                           y3="1.53214"
                           yFract="0.29606124"
                           z3="9.13188"
                           zFract="0.3568622"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.22568"
                           xFract="0.63882599"
                           y3="0.71895"
                           yFract="0.13892544"
                           z3="6.34177"
                           zFract="0.24753836"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="7.03551"
                           xFract="0.78685447"
                           y3="4.07222"
                           yFract="0.78689056"
                           z3="9.07959"
                           zFract="0.34753462"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72848"
                           xFract="0.13894892"
                           y3="3.30599"
                           yFract="0.63882902"
                           z3="6.34183"
                           zFract="0.24754041"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56487"
                           xFract="0.286889"
                           y3="1.48423"
                           yFract="0.28680341"
                           z3="8.71556"
                           zFract="0.34758526"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21959"
                           xFract="0.13640912"
                           y3="0.70581"
                           yFract="0.13638635"
                           z3="6.21948"
                           zFract="0.25007782"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.13262"
                           xFract="0.29597214"
                           y3="4.11889"
                           yFract="0.79590878"
                           z3="9.13168"
                           zFract="0.3568552"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.4781"
                           xFract="0.94818712"
                           y3="4.90728"
                           yFract="0.94825237"
                           z3="10.0724"
                           zFract="0.38328792"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.00711"
                           xFract="0.44813413"
                           y3="2.31959"
                           yFract="0.4482232"
                           z3="9.70688"
                           zFract="0.38327812"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69022"
                           xFract="0.63638639"
                           y3="3.29366"
                           yFract="0.63644645"
                           z3="6.58478"
                           zFract="0.25007931"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.63024"
                           xFract="0.79589937"
                           y3="1.53206"
                           yFract="0.29604578"
                           z3="9.13139"
                           zFract="0.35684239"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.22576"
                           xFract="0.63883554"
                           y3="0.71899"
                           yFract="0.13893317"
                           z3="6.34135"
                           zFract="0.24752094"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="7.0356"
                           xFract="0.78686474"
                           y3="4.07227"
                           yFract="0.78690022"
                           z3="9.07954"
                           zFract="0.34753228"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72847"
                           xFract="0.13894435"
                           y3="3.30602"
                           yFract="0.63883482"
                           z3="6.34145"
                           zFract="0.24752487"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56491"
                           xFract="0.286888"
                           y3="1.48431"
                           yFract="0.28681887"
                           z3="8.71539"
                           zFract="0.3475781"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21931"
                           xFract="0.13637183"
                           y3="0.70571"
                           yFract="0.13636703"
                           z3="6.21933"
                           zFract="0.25007254"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.13261"
                           xFract="0.29596757"
                           y3="4.11892"
                           yFract="0.79591457"
                           z3="9.1312"
                           zFract="0.35683557"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.47865"
                           xFract="0.94824751"
                           y3="4.90761"
                           yFract="0.94831614"
                           z3="10.07215"
                           zFract="0.38327585"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.00761"
                           xFract="0.44819095"
                           y3="2.31987"
                           yFract="0.4482773"
                           z3="9.70674"
                           zFract="0.38327074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68974"
                           xFract="0.63632907"
                           y3="3.29342"
                           yFract="0.63640007"
                           z3="6.58595"
                           zFract="0.25012867"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.6303"
                           xFract="0.7959229"
                           y3="1.53192"
                           yFract="0.29601873"
                           z3="9.1321"
                           zFract="0.35687146"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.22647"
                           xFract="0.63892563"
                           y3="0.71929"
                           yFract="0.13899114"
                           z3="6.3420"
                           zFract="0.24754529"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="7.03527"
                           xFract="0.78683062"
                           y3="4.07205"
                           yFract="0.78685771"
                           z3="9.07994"
                           zFract="0.34754977"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72915"
                           xFract="0.13901594"
                           y3="3.30646"
                           yFract="0.63891984"
                           z3="6.34204"
                           zFract="0.24754664"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5642"
                           xFract="0.28679888"
                           y3="1.4840"
                           yFract="0.28675896"
                           z3="8.71531"
                           zFract="0.34757705"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21887"
                           xFract="0.1363241"
                           y3="0.70544"
                           yFract="0.13631485"
                           z3="6.22064"
                           zFract="0.25012756"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.13233"
                           xFract="0.29591777"
                           y3="4.11895"
                           yFract="0.79592037"
                           z3="9.13209"
                           zFract="0.35687259"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.47762"
                           xFract="0.94813364"
                           y3="4.9070"
                           yFract="0.94819827"
                           z3="10.0728"
                           zFract="0.38330587"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.00663"
                           xFract="0.4480845"
                           y3="2.31927"
                           yFract="0.44816136"
                           z3="9.70738"
                           zFract="0.38330021"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Au16">
                     <atomArray count="2 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">-0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.31966281</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.30898066</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-32.31610210</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.3571</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1186120E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798"
                        xFract="0.3364193"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.46949"
                        zFract="0.05000608"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="5.68974"
                        xFract="0.63632907"
                        y3="3.29342"
                        yFract="0.63640007"
                        z3="6.58595"
                        zFract="0.25012867"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="8.81974"
                        xFract="0.98641789"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.39149"
                        zFract="0.15000608"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47857"
                        xFract="0.83641971"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.83474"
                        zFract="0.05000607"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="5.6303"
                        xFract="0.7959229"
                        y3="1.53192"
                        yFract="0.29601873"
                        z3="9.1321"
                        zFract="0.35687146"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.22647"
                        xFract="0.63892563"
                        y3="0.71929"
                        yFract="0.13899114"
                        z3="6.3420"
                        zFract="0.24754529"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327"
                        xFract="0.98641798"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.20886"
                        zFract="0.15000588"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="7.03527"
                        xFract="0.78683062"
                        y3="4.07205"
                        yFract="0.78685771"
                        z3="9.07994"
                        zFract="0.34754977"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="5.9921"
                        xFract="0.83641981"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.72915"
                        xFract="0.13901594"
                        y3="3.30646"
                        yFract="0.63891984"
                        z3="6.34204"
                        zFract="0.24754664"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="5.83563"
                        xFract="0.48641906"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.20886"
                        zFract="0.15000586"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="4.49445"
                        xFract="0.33641921"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.5642"
                        xFract="0.28679888"
                        y3="1.4840"
                        yFract="0.28675896"
                        z3="8.71531"
                        zFract="0.34757705"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="1.21887"
                        xFract="0.1363241"
                        y3="0.70544"
                        yFract="0.13631485"
                        z3="6.22064"
                        zFract="0.25012756"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="4.34916"
                        xFract="0.48641916"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.02624"
                        zFract="0.15000606"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="4.13233"
                        xFract="0.29591777"
                        y3="4.11895"
                        yFract="0.79592037"
                        z3="9.13209"
                        zFract="0.35687259"/>
                  <atom elementType="H"
                        id="a17"
                        x3="8.47762"
                        xFract="0.94813364"
                        y3="4.9070"
                        yFract="0.94819827"
                        z3="10.0728"
                        zFract="0.38330587"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.00663"
                        xFract="0.4480845"
                        y3="2.31927"
                        yFract="0.44816136"
                        z3="9.70738"
                        zFract="0.38330021"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Au16">
                  <atomArray count="2 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
