<?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">
         <dummy/>
         <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">2025-04-08T11:59:14.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">24.47174800415406</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.47174794015642</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="-1.07824608"
                        xFract="0.336419"
                        y3="-0.12939248"
                        yFract="0.336419"
                        z3="17.61868535"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="-2.57030458"
                        xFract="0.336419"
                        y3="-0.12939248"
                        yFract="0.836419"
                        z3="29.76324685"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="-1.07824608"
                        xFract="0.836419"
                        y3="-0.12939248"
                        yFract="0.336419"
                        z3="29.85455935"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="-2.57030458"
                        xFract="0.836419"
                        y3="-0.12939248"
                        yFract="0.836419"
                        z3="41.99912085"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="-1.67451063"
                        xFract="0.486419"
                        y3="-0.38814638"
                        yFract="0.486419"
                        z3="27.3617283"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="-3.16656913"
                        xFract="0.486419"
                        y3="-0.38814638"
                        yFract="0.986419"
                        z3="39.5062898"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="-1.67451063"
                        xFract="0.986419"
                        y3="-0.38814638"
                        yFract="0.486419"
                        z3="39.5976023"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="-3.16656913"
                        xFract="0.986419"
                        y3="-0.38814638"
                        yFract="0.986419"
                        z3="51.7421638"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="-0.7785758"
                        xFract="0.13638125"
                        y3="-0.64685114"
                        yFract="0.13638125"
                        z3="12.72203377"
                        zFract="0.24998701"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="-2.2706343"
                        xFract="0.13638125"
                        y3="-0.64685114"
                        yFract="0.63638125"
                        z3="24.86659527"
                        zFract="0.24998701"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="-0.7785758"
                        xFract="0.63638125"
                        y3="-0.64685114"
                        yFract="0.13638125"
                        z3="24.95790777"
                        zFract="0.24998701"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="-2.2706343"
                        xFract="0.63638125"
                        y3="-0.64685114"
                        yFract="0.63638125"
                        z3="37.10246927"
                        zFract="0.24998701"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="-1.38067462"
                        xFract="0.28551624"
                        y3="-0.92025423"
                        yFract="0.28551624"
                        z3="22.56040949"
                        zFract="0.35564845"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="-2.87273312"
                        xFract="0.28551624"
                        y3="-0.92025423"
                        yFract="0.78551624"
                        z3="34.70497099"
                        zFract="0.35564845"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="-1.38067462"
                        xFract="0.78551624"
                        y3="-0.92025423"
                        yFract="0.28551624"
                        z3="34.79628349"
                        zFract="0.35564845"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="-2.87273312"
                        xFract="0.78551624"
                        y3="-0.92025423"
                        yFract="0.78551624"
                        z3="46.94084499"
                        zFract="0.35564845"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.91053906"
                        xFract="0.44669711"
                        y3="-1.00534424"
                        yFract="0.44669711"
                        z3="31.2184655"
                        zFract="0.38853298"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.40259756"
                        xFract="0.44669711"
                        y3="-1.00534424"
                        yFract="0.94669711"
                        z3="43.363027"
                        zFract="0.38853298"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.91053906"
                        xFract="0.94669711"
                        y3="-1.00534424"
                        yFract="0.44669711"
                        z3="43.4543395"
                        zFract="0.38853298"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.40259756"
                        xFract="0.94669711"
                        y3="-1.00534424"
                        yFract="0.94669711"
                        z3="55.598901"
                        zFract="0.38853298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="H4Au16">
                  <atomArray count="4 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">180.0000</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 4</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1920">-17.5504 -16.0962 -15.9183 -15.9135 -15.9135 -14.8823 -14.3007 -14.1466 -14.1466 -14.1445 -14.0865 -14.0860 -14.0860 -13.8234 -13.8234 -13.8229 -13.5931 -13.5931 -13.5919 -13.3676 -13.3668 -13.3668 -12.9134 -12.9128 -12.7661 -12.7661 -12.7614 -12.6806 -12.3698 -12.3688 -12.3688 -12.3219 -12.2441 -12.2428 -12.2227 -12.2209 -12.2209 -12.2016 -12.1996 -11.8938 -11.8287 -11.8221 -11.8221 -11.8099 -11.8093 -11.7843 -11.7841 -11.7841 -11.6741 -11.6741 -11.6658 -11.4594 -11.4517 -11.0584 -11.0512 -10.9754 -10.9754 -10.9749 -10.7704 -10.7704 -10.7704 -10.7315 -10.7275 -10.7275 -10.6733 -10.6728 -10.4510 -10.4473 -10.4473 -10.4415 -10.2897 -10.2895 -10.2895 -10.1982 -10.1965 -10.0850 -10.0837 -10.0837 -9.9724 -9.9724 -9.9717 -9.6932 -9.6932 -9.6932 -9.5101 -9.5089 -9.5089 -8.1550 -7.6688 -7.6688 -7.6589 -7.1134 -7.1105 -7.1104 -6.5879 -6.5863 -6.5863 -6.2645 -6.2501 -6.2501 -4.7946 -4.7946 -4.7934 -4.3846 -3.9333 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                           z3="10.19964"
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                  </formula>
                  <property dictRef="cml:molmass">
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                  </property>
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                     <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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                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21936"
                           xFract="0.13637636"
                           y3="0.70575"
                           yFract="0.13637476"
                           z3="6.21721"
                           zFract="0.24998572"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70583"
                           xFract="0.13637626"
                           y3="3.29329"
                           yFract="0.63637495"
                           z3="6.39983"
                           zFract="0.24998552"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20347"
                           xFract="0.63637519"
                           y3="0.70575"
                           yFract="0.13637476"
                           z3="6.39983"
                           zFract="0.24998554"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68994"
                           xFract="0.63637509"
                           y3="3.29329"
                           yFract="0.63637495"
                           z3="6.58246"
                           zFract="0.24998574"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55291"
                           xFract="0.28552323"
                           y3="1.4776"
                           yFract="0.28552227"
                           z3="8.91168"
                           zFract="0.3556389"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.03938"
                           xFract="0.28552313"
                           y3="4.06514"
                           yFract="0.78552246"
                           z3="9.0943"
                           zFract="0.3556387"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53702"
                           xFract="0.78552205"
                           y3="1.4776"
                           yFract="0.28552227"
                           z3="9.0943"
                           zFract="0.35563872"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02349"
                           xFract="0.78552196"
                           y3="4.06514"
                           yFract="0.78552246"
                           z3="9.27693"
                           zFract="0.35563892"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.99403"
                           xFract="0.44670101"
                           y3="2.31171"
                           yFract="0.44670051"
                           z3="9.8342"
                           zFract="0.38852497"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.4805"
                           xFract="0.44670092"
                           y3="4.89925"
                           yFract="0.94670071"
                           z3="10.01682"
                           zFract="0.38852476"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.97815"
                           xFract="0.94670152"
                           y3="2.31171"
                           yFract="0.44670051"
                           z3="10.01682"
                           zFract="0.38852476"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.46462"
                           xFract="0.94670142"
                           y3="4.89925"
                           yFract="0.94670071"
                           z3="10.19945"
                           zFract="0.38852496"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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>
                     <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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2192"
                           xFract="0.13635822"
                           y3="0.70566"
                           yFract="0.13635737"
                           z3="6.21708"
                           zFract="0.24998094"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70567"
                           xFract="0.13635812"
                           y3="3.2932"
                           yFract="0.63635756"
                           z3="6.39971"
                           zFract="0.24998115"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20332"
                           xFract="0.63635872"
                           y3="0.70566"
                           yFract="0.13635737"
                           z3="6.39971"
                           zFract="0.24998114"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68979"
                           xFract="0.63635862"
                           y3="3.2932"
                           yFract="0.63635756"
                           z3="6.58233"
                           zFract="0.24998093"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55307"
                           xFract="0.28554041"
                           y3="1.4777"
                           yFract="0.28554159"
                           z3="8.91099"
                           zFract="0.35561016"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.03954"
                           xFract="0.28554031"
                           y3="4.06524"
                           yFract="0.78554178"
                           z3="9.09361"
                           zFract="0.35560996"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53719"
                           xFract="0.78554091"
                           y3="1.4777"
                           yFract="0.28554159"
                           z3="9.09361"
                           zFract="0.35560995"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02366"
                           xFract="0.78554082"
                           y3="4.06524"
                           yFract="0.78554178"
                           z3="9.27624"
                           zFract="0.35561015"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.99413"
                           xFract="0.44671199"
                           y3="2.31177"
                           yFract="0.44671211"
                           z3="9.8336"
                           zFract="0.38850011"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.4806"
                           xFract="0.4467119"
                           y3="4.89931"
                           yFract="0.9467123"
                           z3="10.01623"
                           zFract="0.38850032"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.97824"
                           xFract="0.94671082"
                           y3="2.31177"
                           yFract="0.44671211"
                           z3="10.01623"
                           zFract="0.38850033"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.46471"
                           xFract="0.94671072"
                           y3="4.89931"
                           yFract="0.9467123"
                           z3="10.19885"
                           zFract="0.38850013"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2189"
                           xFract="0.13632431"
                           y3="0.70549"
                           yFract="0.13632452"
                           z3="6.21684"
                           zFract="0.24997213"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70537"
                           xFract="0.13632422"
                           y3="3.29303"
                           yFract="0.63632471"
                           z3="6.39946"
                           zFract="0.24997193"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20301"
                           xFract="0.63632314"
                           y3="0.70549"
                           yFract="0.13632452"
                           z3="6.39946"
                           zFract="0.24997194"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68948"
                           xFract="0.63632304"
                           y3="3.29303"
                           yFract="0.63632471"
                           z3="6.58209"
                           zFract="0.24997215"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5534"
                           xFract="0.28557741"
                           y3="1.47789"
                           yFract="0.2855783"
                           z3="8.9096"
                           zFract="0.35555226"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.03987"
                           xFract="0.28557732"
                           y3="4.06543"
                           yFract="0.7855785"
                           z3="9.09223"
                           zFract="0.35555247"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53752"
                           xFract="0.78557792"
                           y3="1.47789"
                           yFract="0.2855783"
                           z3="9.09223"
                           zFract="0.35555246"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02399"
                           xFract="0.78557782"
                           y3="4.06543"
                           yFract="0.7855785"
                           z3="9.27485"
                           zFract="0.35555225"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.99432"
                           xFract="0.44673324"
                           y3="2.31188"
                           yFract="0.44673336"
                           z3="9.83242"
                           zFract="0.38845126"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48079"
                           xFract="0.44673314"
                           y3="4.89942"
                           yFract="0.94673356"
                           z3="10.01505"
                           zFract="0.38845146"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.97844"
                           xFract="0.94673374"
                           y3="2.31188"
                           yFract="0.44673336"
                           z3="10.01505"
                           zFract="0.38845146"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.46491"
                           xFract="0.94673365"
                           y3="4.89942"
                           yFract="0.94673356"
                           z3="10.19767"
                           zFract="0.38845125"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21828"
                           xFract="0.13625508"
                           y3="0.70513"
                           yFract="0.13625495"
                           z3="6.21635"
                           zFract="0.24995418"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70475"
                           xFract="0.13625498"
                           y3="3.29267"
                           yFract="0.63625514"
                           z3="6.39898"
                           zFract="0.24995438"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2024"
                           xFract="0.63625558"
                           y3="0.70513"
                           yFract="0.13625495"
                           z3="6.39898"
                           zFract="0.24995438"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68887"
                           xFract="0.63625549"
                           y3="3.29267"
                           yFract="0.63625514"
                           z3="6.5816"
                           zFract="0.24995417"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55406"
                           xFract="0.28565142"
                           y3="1.47827"
                           yFract="0.28565173"
                           z3="8.90683"
                           zFract="0.35543687"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04053"
                           xFract="0.28565133"
                           y3="4.06581"
                           yFract="0.78565193"
                           z3="9.08946"
                           zFract="0.35543707"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.53818"
                           xFract="0.78565193"
                           y3="1.47827"
                           yFract="0.28565173"
                           z3="9.08946"
                           zFract="0.35543707"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02465"
                           xFract="0.78565183"
                           y3="4.06581"
                           yFract="0.78565193"
                           z3="9.27208"
                           zFract="0.35543686"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.99471"
                           xFract="0.44677645"
                           y3="2.31211"
                           yFract="0.44677781"
                           z3="9.83005"
                           zFract="0.3883531"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48118"
                           xFract="0.44677731"
                           y3="4.89964"
                           yFract="0.94677607"
                           z3="10.01268"
                           zFract="0.38835332"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.97883"
                           xFract="0.94677695"
                           y3="2.31211"
                           yFract="0.44677781"
                           z3="10.01268"
                           zFract="0.3883533"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.4653"
                           xFract="0.94677782"
                           y3="4.89964"
                           yFract="0.94677607"
                           z3="10.1953"
                           zFract="0.38835311"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21705"
                           xFract="0.13611733"
                           y3="0.70442"
                           yFract="0.13611776"
                           z3="6.21538"
                           zFract="0.24991865"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70352"
                           xFract="0.13611723"
                           y3="3.29196"
                           yFract="0.63611795"
                           z3="6.3980"
                           zFract="0.24991844"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20116"
                           xFract="0.63611616"
                           y3="0.70442"
                           yFract="0.13611776"
                           z3="6.3980"
                           zFract="0.24991846"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68763"
                           xFract="0.63611606"
                           y3="3.29196"
                           yFract="0.63611795"
                           z3="6.58063"
                           zFract="0.24991866"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55538"
                           xFract="0.28579944"
                           y3="1.47903"
                           yFract="0.28579859"
                           z3="8.9013"
                           zFract="0.35520649"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04185"
                           xFract="0.28579934"
                           y3="4.06657"
                           yFract="0.78579878"
                           z3="9.08392"
                           zFract="0.35520629"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.5395"
                           xFract="0.78579994"
                           y3="1.47903"
                           yFract="0.28579859"
                           z3="9.08392"
                           zFract="0.35520628"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02597"
                           xFract="0.78579985"
                           y3="4.06657"
                           yFract="0.78579878"
                           z3="9.26655"
                           zFract="0.35520649"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.99549"
                           xFract="0.44686383"
                           y3="2.31256"
                           yFract="0.44686476"
                           z3="9.82532"
                           zFract="0.38815722"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48196"
                           xFract="0.44686373"
                           y3="4.9001"
                           yFract="0.94686496"
                           z3="10.00794"
                           zFract="0.38815701"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.97961"
                           xFract="0.94686433"
                           y3="2.31256"
                           yFract="0.44686476"
                           z3="10.00794"
                           zFract="0.38815701"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.46608"
                           xFract="0.94686423"
                           y3="4.9001"
                           yFract="0.94686496"
                           z3="10.19057"
                           zFract="0.38815721"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21458"
                           xFract="0.13584112"
                           y3="0.70299"
                           yFract="0.13584143"
                           z3="6.21343"
                           zFract="0.24984721"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70105"
                           xFract="0.13584102"
                           y3="3.29053"
                           yFract="0.63584162"
                           z3="6.39606"
                           zFract="0.24984741"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.1987"
                           xFract="0.63584162"
                           y3="0.70299"
                           yFract="0.13584143"
                           z3="6.39606"
                           zFract="0.24984741"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68517"
                           xFract="0.63584152"
                           y3="3.29053"
                           yFract="0.63584162"
                           z3="6.57868"
                           zFract="0.2498472"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55802"
                           xFract="0.28609451"
                           y3="1.48056"
                           yFract="0.28609424"
                           z3="8.89023"
                           zFract="0.35474532"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04449"
                           xFract="0.28609442"
                           y3="4.0681"
                           yFract="0.78609443"
                           z3="9.07285"
                           zFract="0.35474511"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54214"
                           xFract="0.78609501"
                           y3="1.48056"
                           yFract="0.28609424"
                           z3="9.07285"
                           zFract="0.35474511"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02861"
                           xFract="0.78609492"
                           y3="4.0681"
                           yFract="0.78609443"
                           z3="9.25548"
                           zFract="0.35474531"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.99705"
                           xFract="0.44703858"
                           y3="2.31346"
                           yFract="0.44703867"
                           z3="9.81585"
                           zFract="0.38776504"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48352"
                           xFract="0.44703848"
                           y3="4.9010"
                           yFract="0.94703887"
                           z3="9.99847"
                           zFract="0.38776483"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98117"
                           xFract="0.94703908"
                           y3="2.31346"
                           yFract="0.44703867"
                           z3="9.99847"
                           zFract="0.38776483"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.46764"
                           xFract="0.94703899"
                           y3="4.9010"
                           yFract="0.94703887"
                           z3="10.1811"
                           zFract="0.38776503"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.20966"
                           xFract="0.13529108"
                           y3="0.70014"
                           yFract="0.13529071"
                           z3="6.20953"
                           zFract="0.24970427"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.69613"
                           xFract="0.13529098"
                           y3="3.28768"
                           yFract="0.63529091"
                           z3="6.39216"
                           zFract="0.24970447"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.19377"
                           xFract="0.63528991"
                           y3="0.70014"
                           yFract="0.13529071"
                           z3="6.39216"
                           zFract="0.24970449"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68024"
                           xFract="0.63528981"
                           y3="3.28768"
                           yFract="0.63529091"
                           z3="6.57478"
                           zFract="0.24970429"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5633"
                           xFract="0.28668466"
                           y3="1.48362"
                           yFract="0.28668553"
                           z3="8.86809"
                           zFract="0.35382297"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04977"
                           xFract="0.28668456"
                           y3="4.07116"
                           yFract="0.78668573"
                           z3="9.05071"
                           zFract="0.35382276"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54742"
                           xFract="0.78668516"
                           y3="1.48362"
                           yFract="0.28668553"
                           z3="9.05071"
                           zFract="0.35382276"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03389"
                           xFract="0.78668506"
                           y3="4.07116"
                           yFract="0.78668573"
                           z3="9.23334"
                           zFract="0.35382296"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00017"
                           xFract="0.44738809"
                           y3="2.31526"
                           yFract="0.44738649"
                           z3="9.79691"
                           zFract="0.38698068"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48664"
                           xFract="0.44738799"
                           y3="4.9028"
                           yFract="0.94738669"
                           z3="9.97953"
                           zFract="0.38698047"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98428"
                           xFract="0.94738692"
                           y3="2.31526"
                           yFract="0.44738649"
                           z3="9.97953"
                           zFract="0.38698049"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47075"
                           xFract="0.94738682"
                           y3="4.9028"
                           yFract="0.94738669"
                           z3="10.16216"
                           zFract="0.38698069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21271"
                           xFract="0.13563175"
                           y3="0.70191"
                           yFract="0.13563274"
                           z3="6.21195"
                           zFract="0.24979297"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.69918"
                           xFract="0.13563165"
                           y3="3.28945"
                           yFract="0.63563293"
                           z3="6.39458"
                           zFract="0.24979317"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.19683"
                           xFract="0.63563225"
                           y3="0.70191"
                           yFract="0.13563274"
                           z3="6.39458"
                           zFract="0.24979317"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.6833"
                           xFract="0.63563215"
                           y3="3.28945"
                           yFract="0.63563293"
                           z3="6.5772"
                           zFract="0.24979296"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56003"
                           xFract="0.28631964"
                           y3="1.48172"
                           yFract="0.28631839"
                           z3="8.88182"
                           zFract="0.35439495"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0465"
                           xFract="0.28631954"
                           y3="4.06926"
                           yFract="0.78631858"
                           z3="9.06445"
                           zFract="0.35439515"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54414"
                           xFract="0.78631847"
                           y3="1.48172"
                           yFract="0.28631839"
                           z3="9.06445"
                           zFract="0.35439517"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03061"
                           xFract="0.78631837"
                           y3="4.06926"
                           yFract="0.78631858"
                           z3="9.24707"
                           zFract="0.35439497"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.99823"
                           xFract="0.44717084"
                           y3="2.31414"
                           yFract="0.44717007"
                           z3="9.80866"
                           zFract="0.38746729"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.4847"
                           xFract="0.44717074"
                           y3="4.90168"
                           yFract="0.94717026"
                           z3="9.99128"
                           zFract="0.38746709"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98235"
                           xFract="0.94717134"
                           y3="2.31414"
                           yFract="0.44717007"
                           z3="9.99128"
                           zFract="0.38746708"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.46882"
                           xFract="0.94717125"
                           y3="4.90168"
                           yFract="0.94717026"
                           z3="10.17391"
                           zFract="0.38746729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21272"
                           xFract="0.13563342"
                           y3="0.70191"
                           yFract="0.13563274"
                           z3="6.21044"
                           zFract="0.24973124"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.69919"
                           xFract="0.13563333"
                           y3="3.28945"
                           yFract="0.63563293"
                           z3="6.39306"
                           zFract="0.24973104"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.19684"
                           xFract="0.63563393"
                           y3="0.70191"
                           yFract="0.13563274"
                           z3="6.39306"
                           zFract="0.24973103"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68331"
                           xFract="0.63563383"
                           y3="3.28945"
                           yFract="0.63563293"
                           z3="6.57569"
                           zFract="0.24973123"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56012"
                           xFract="0.28632894"
                           y3="1.48178"
                           yFract="0.28632998"
                           z3="8.88057"
                           zFract="0.35434356"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04659"
                           xFract="0.28632885"
                           y3="4.06932"
                           yFract="0.78633018"
                           z3="9.0632"
                           zFract="0.35434376"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54424"
                           xFract="0.78632945"
                           y3="1.48178"
                           yFract="0.28632998"
                           z3="9.0632"
                           zFract="0.35434376"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03071"
                           xFract="0.78632935"
                           y3="4.06932"
                           yFract="0.78633018"
                           z3="9.24582"
                           zFract="0.35434355"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.99868"
                           xFract="0.44722121"
                           y3="2.3144"
                           yFract="0.44722031"
                           z3="9.80651"
                           zFract="0.38737794"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48515"
                           xFract="0.44722112"
                           y3="4.90194"
                           yFract="0.94722051"
                           z3="9.98914"
                           zFract="0.38737814"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98279"
                           xFract="0.94722004"
                           y3="2.3144"
                           yFract="0.44722031"
                           z3="9.98914"
                           zFract="0.38737816"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.46926"
                           xFract="0.94721994"
                           y3="4.90194"
                           yFract="0.94722051"
                           z3="10.17176"
                           zFract="0.38737795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21275"
                           xFract="0.13563652"
                           y3="0.70193"
                           yFract="0.1356366"
                           z3="6.20589"
                           zFract="0.24954521"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.69922"
                           xFract="0.13563643"
                           y3="3.28947"
                           yFract="0.6356368"
                           z3="6.38852"
                           zFract="0.24954541"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.19686"
                           xFract="0.63563535"
                           y3="0.70193"
                           yFract="0.1356366"
                           z3="6.38852"
                           zFract="0.24954543"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68333"
                           xFract="0.63563526"
                           y3="3.28947"
                           yFract="0.6356368"
                           z3="6.57114"
                           zFract="0.24954523"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56041"
                           xFract="0.28636213"
                           y3="1.48194"
                           yFract="0.2863609"
                           z3="8.87682"
                           zFract="0.35418937"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04688"
                           xFract="0.28636204"
                           y3="4.06948"
                           yFract="0.78636109"
                           z3="9.05945"
                           zFract="0.35418957"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54453"
                           xFract="0.78636264"
                           y3="1.48194"
                           yFract="0.2863609"
                           z3="9.05945"
                           zFract="0.35418956"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.0310"
                           xFract="0.78636254"
                           y3="4.06948"
                           yFract="0.78636109"
                           z3="9.24207"
                           zFract="0.35418936"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00001"
                           xFract="0.44736994"
                           y3="2.31517"
                           yFract="0.4473691"
                           z3="9.80007"
                           zFract="0.38711033"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48648"
                           xFract="0.44736985"
                           y3="4.90271"
                           yFract="0.9473693"
                           z3="9.9827"
                           zFract="0.38711054"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98412"
                           xFract="0.94736877"
                           y3="2.31517"
                           yFract="0.4473691"
                           z3="9.9827"
                           zFract="0.38711056"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47059"
                           xFract="0.94736867"
                           y3="4.90271"
                           yFract="0.9473693"
                           z3="10.16532"
                           zFract="0.38711035"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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>
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                  <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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2128"
                           xFract="0.13564201"
                           y3="0.70196"
                           yFract="0.1356424"
                           z3="6.1968"
                           zFract="0.24917359"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.69927"
                           xFract="0.13564192"
                           y3="3.2895"
                           yFract="0.63564259"
                           z3="6.37943"
                           zFract="0.2491738"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.19691"
                           xFract="0.63564084"
                           y3="0.70196"
                           yFract="0.1356424"
                           z3="6.37943"
                           zFract="0.24917381"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68338"
                           xFract="0.63564075"
                           y3="3.2895"
                           yFract="0.63564259"
                           z3="6.56205"
                           zFract="0.24917361"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56098"
                           xFract="0.28642588"
                           y3="1.48227"
                           yFract="0.28642467"
                           z3="8.86932"
                           zFract="0.35388099"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04745"
                           xFract="0.28642578"
                           y3="4.06981"
                           yFract="0.78642486"
                           z3="9.05194"
                           zFract="0.35388078"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.5451"
                           xFract="0.78642638"
                           y3="1.48227"
                           yFract="0.28642467"
                           z3="9.05194"
                           zFract="0.35388078"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03157"
                           xFract="0.78642628"
                           y3="4.06981"
                           yFract="0.78642486"
                           z3="9.23457"
                           zFract="0.35388098"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00266"
                           xFract="0.44766573"
                           y3="2.31671"
                           yFract="0.44766668"
                           z3="9.78719"
                           zFract="0.38657516"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48913"
                           xFract="0.44766563"
                           y3="4.90425"
                           yFract="0.94766688"
                           z3="9.96982"
                           zFract="0.38657536"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98678"
                           xFract="0.94766623"
                           y3="2.31671"
                           yFract="0.44766668"
                           z3="9.96982"
                           zFract="0.38657535"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47325"
                           xFract="0.94766613"
                           y3="4.90425"
                           yFract="0.94766688"
                           z3="10.15244"
                           zFract="0.38657515"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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>
                  </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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21278"
                           xFract="0.13563963"
                           y3="0.70195"
                           yFract="0.13564047"
                           z3="6.19914"
                           zFract="0.24926928"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.69925"
                           xFract="0.13563953"
                           y3="3.28949"
                           yFract="0.63564066"
                           z3="6.38176"
                           zFract="0.24926907"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.1969"
                           xFract="0.63564013"
                           y3="0.70195"
                           yFract="0.13564047"
                           z3="6.38176"
                           zFract="0.24926907"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68337"
                           xFract="0.63564003"
                           y3="3.28949"
                           yFract="0.63564066"
                           z3="6.56439"
                           zFract="0.24926927"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56083"
                           xFract="0.28640844"
                           y3="1.48219"
                           yFract="0.28640921"
                           z3="8.87125"
                           zFract="0.35396034"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0473"
                           xFract="0.28640835"
                           y3="4.06973"
                           yFract="0.7864094"
                           z3="9.05387"
                           zFract="0.35396014"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54495"
                           xFract="0.78640895"
                           y3="1.48219"
                           yFract="0.28640921"
                           z3="9.05387"
                           zFract="0.35396013"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03142"
                           xFract="0.78640885"
                           y3="4.06973"
                           yFract="0.7864094"
                           z3="9.2365"
                           zFract="0.35396034"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00198"
                           xFract="0.44759029"
                           y3="2.31631"
                           yFract="0.44758939"
                           z3="9.79051"
                           zFract="0.3867131"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48845"
                           xFract="0.4475902"
                           y3="4.90385"
                           yFract="0.94758958"
                           z3="9.97313"
                           zFract="0.3867129"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.9861"
                           xFract="0.9475908"
                           y3="2.31631"
                           yFract="0.44758939"
                           z3="9.97313"
                           zFract="0.38671289"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47257"
                           xFract="0.9475907"
                           y3="4.90385"
                           yFract="0.94758958"
                           z3="10.15576"
                           zFract="0.38671309"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21377"
                           xFract="0.13575064"
                           y3="0.70252"
                           yFract="0.13575061"
                           z3="6.19942"
                           zFract="0.24927742"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70024"
                           xFract="0.13575054"
                           y3="3.29006"
                           yFract="0.6357508"
                           z3="6.38205"
                           zFract="0.24927762"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.19789"
                           xFract="0.63575114"
                           y3="0.70252"
                           yFract="0.13575061"
                           z3="6.38205"
                           zFract="0.24927762"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68436"
                           xFract="0.63575105"
                           y3="3.29006"
                           yFract="0.6357508"
                           z3="6.56467"
                           zFract="0.24927741"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5602"
                           xFract="0.2863385"
                           y3="1.48182"
                           yFract="0.28633771"
                           z3="8.87188"
                           zFract="0.3539882"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04667"
                           xFract="0.2863384"
                           y3="4.06936"
                           yFract="0.78633791"
                           z3="9.05451"
                           zFract="0.3539884"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54431"
                           xFract="0.78633733"
                           y3="1.48182"
                           yFract="0.28633771"
                           z3="9.05451"
                           zFract="0.35398842"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03078"
                           xFract="0.78633723"
                           y3="4.06936"
                           yFract="0.78633791"
                           z3="9.23713"
                           zFract="0.35398822"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00208"
                           xFract="0.44760127"
                           y3="2.31637"
                           yFract="0.44760098"
                           z3="9.79053"
                           zFract="0.38671358"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48855"
                           xFract="0.44760118"
                           y3="4.90391"
                           yFract="0.94760118"
                           z3="9.97315"
                           zFract="0.38671338"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.9862"
                           xFract="0.94760178"
                           y3="2.31637"
                           yFract="0.44760098"
                           z3="9.97315"
                           zFract="0.38671337"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47267"
                           xFract="0.94760168"
                           y3="4.90391"
                           yFract="0.94760118"
                           z3="10.15578"
                           zFract="0.38671358"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <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="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <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="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <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="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21673"
                           xFract="0.136082"
                           y3="0.70423"
                           yFract="0.13608104"
                           z3="6.20026"
                           zFract="0.24930187"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7032"
                           xFract="0.13608191"
                           y3="3.29177"
                           yFract="0.63608123"
                           z3="6.38289"
                           zFract="0.24930207"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20085"
                           xFract="0.6360825"
                           y3="0.70423"
                           yFract="0.13608104"
                           z3="6.38289"
                           zFract="0.24930206"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68732"
                           xFract="0.63608241"
                           y3="3.29177"
                           yFract="0.63608123"
                           z3="6.56551"
                           zFract="0.24930186"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55829"
                           xFract="0.28612435"
                           y3="1.48072"
                           yFract="0.28612516"
                           z3="8.87379"
                           zFract="0.35407262"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04476"
                           xFract="0.28612425"
                           y3="4.06826"
                           yFract="0.78612535"
                           z3="9.05641"
                           zFract="0.35407241"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54241"
                           xFract="0.78612485"
                           y3="1.48072"
                           yFract="0.28612516"
                           z3="9.05641"
                           zFract="0.35407241"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02888"
                           xFract="0.78612476"
                           y3="4.06826"
                           yFract="0.78612535"
                           z3="9.23904"
                           zFract="0.35407261"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00238"
                           xFract="0.44763518"
                           y3="2.31654"
                           yFract="0.44763383"
                           z3="9.79059"
                           zFract="0.38671504"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48885"
                           xFract="0.44763508"
                           y3="4.90408"
                           yFract="0.94763403"
                           z3="9.97322"
                           zFract="0.38671524"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98649"
                           xFract="0.947634"
                           y3="2.31654"
                           yFract="0.44763383"
                           z3="9.97322"
                           zFract="0.38671526"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47296"
                           xFract="0.94763391"
                           y3="4.90408"
                           yFract="0.94763403"
                           z3="10.15584"
                           zFract="0.38671506"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">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 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">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 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">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 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">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 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">-35.69331797</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-35.65419143</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-35.68027579</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.0723</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3862928E-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="4.49445"
                        xFract="0.33641921"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.9921"
                        xFract="0.83641981"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <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="4.34916"
                        xFract="0.48641916"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.02624"
                        zFract="0.15000606"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83563"
                        xFract="0.48641906"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.20886"
                        zFract="0.15000586"/>
                  <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="8.81974"
                        xFract="0.98641789"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.39149"
                        zFract="0.15000608"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.21673"
                        xFract="0.136082"
                        y3="0.70423"
                        yFract="0.13608104"
                        z3="6.20026"
                        zFract="0.24930187"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.7032"
                        xFract="0.13608191"
                        y3="3.29177"
                        yFract="0.63608123"
                        z3="6.38289"
                        zFract="0.24930207"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20085"
                        xFract="0.6360825"
                        y3="0.70423"
                        yFract="0.13608104"
                        z3="6.38289"
                        zFract="0.24930206"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.68732"
                        xFract="0.63608241"
                        y3="3.29177"
                        yFract="0.63608123"
                        z3="6.56551"
                        zFract="0.24930186"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.55829"
                        xFract="0.28612435"
                        y3="1.48072"
                        yFract="0.28612516"
                        z3="8.87379"
                        zFract="0.35407262"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.04476"
                        xFract="0.28612425"
                        y3="4.06826"
                        yFract="0.78612535"
                        z3="9.05641"
                        zFract="0.35407241"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.54241"
                        xFract="0.78612485"
                        y3="1.48072"
                        yFract="0.28612516"
                        z3="9.05641"
                        zFract="0.35407241"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.02888"
                        xFract="0.78612476"
                        y3="4.06826"
                        yFract="0.78612535"
                        z3="9.23904"
                        zFract="0.35407261"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.00238"
                        xFract="0.44763518"
                        y3="2.31654"
                        yFract="0.44763383"
                        z3="9.79059"
                        zFract="0.38671504"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.48885"
                        xFract="0.44763508"
                        y3="4.90408"
                        yFract="0.94763403"
                        z3="9.97322"
                        zFract="0.38671524"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.98649"
                        xFract="0.947634"
                        y3="2.31654"
                        yFract="0.44763383"
                        z3="9.97322"
                        zFract="0.38671526"/>
                  <atom elementType="H"
                        id="a20"
                        x3="8.47296"
                        xFract="0.94763391"
                        y3="4.90408"
                        yFract="0.94763403"
                        z3="10.15584"
                        zFract="0.38671506"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H4Au16">
                  <atomArray count="4 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
