<?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">2025-04-14T10:21:31.000</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="-0.77778767"
                        xFract="0.13676292"
                        y3="-0.64349663"
                        yFract="0.13676292"
                        z3="12.70915567"
                        zFract="0.2486906"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="-2.26984617"
                        xFract="0.13676292"
                        y3="-0.64349663"
                        yFract="0.63676292"
                        z3="24.85371717"
                        zFract="0.2486906"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="-0.77778767"
                        xFract="0.63676292"
                        y3="-0.64349663"
                        yFract="0.13676292"
                        z3="24.94502967"
                        zFract="0.2486906"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="-2.26984617"
                        xFract="0.63676292"
                        y3="-0.64349663"
                        yFract="0.63676292"
                        z3="37.08959117"
                        zFract="0.2486906"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="-1.36959156"
                        xFract="0.28710418"
                        y3="-0.89271304"
                        yFract="0.28710418"
                        z3="22.37931075"
                        zFract="0.34500467"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="-2.86165006"
                        xFract="0.28710418"
                        y3="-0.89271304"
                        yFract="0.78710418"
                        z3="34.52387225"
                        zFract="0.34500467"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="-1.36959156"
                        xFract="0.78710418"
                        y3="-0.89271304"
                        yFract="0.28710418"
                        z3="34.61518475"
                        zFract="0.34500467"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="-2.86165006"
                        xFract="0.78710418"
                        y3="-0.89271304"
                        yFract="0.78710418"
                        z3="46.75974625"
                        zFract="0.34500467"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-1.92490315"
                        xFract="0.44419603"
                        y3="-1.04334015"
                        yFract="0.44419603"
                        z3="31.45317676"
                        zFract="0.40321717"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-3.41696165"
                        xFract="0.44419603"
                        y3="-1.04334015"
                        yFract="0.94419603"
                        z3="43.59773826"
                        zFract="0.40321717"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-1.92490315"
                        xFract="0.94419603"
                        y3="-1.04334015"
                        yFract="0.44419603"
                        z3="43.68905076"
                        zFract="0.40321717"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-3.41696165"
                        xFract="0.94419603"
                        y3="-1.04334015"
                        yFract="0.94419603"
                        z3="55.83361226"
                        zFract="0.40321717"/>
               </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"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="Au16O4">
                  <atomArray count="16 4" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3215.4624000000017</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">0.0200</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">200.0000</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 O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Au O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">196.966 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</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="2304">-28.1626 -27.6877 -27.6471 -27.6467 -17.7132 -16.6980 -16.1548 -16.1152 -16.1146 -16.1077 -15.6417 -15.6415 -15.6401 -15.5858 -15.5136 -15.5113 -15.5111 -15.3024 -15.3024 -15.3011 -14.9166 -14.9164 -14.9136 -14.7562 -14.7561 -14.7551 -14.6413 -14.6404 -14.4757 -14.4756 -14.4581 -14.0627 -14.0626 -14.0594 -13.8448 -13.7918 -13.7908 -13.7895 -13.7378 -13.7376 -13.6392 -13.6390 -13.6385 -13.5116 -13.5109 -13.5108 -13.3216 -13.3212 -13.3185 -13.1145 -13.1141 -12.8872 -12.8864 -12.8486 -12.8483 -12.8443 -12.6024 -12.4761 -12.4758 -12.4740 -12.4611 -12.4610 -12.4589 -12.4343 -12.4323 -12.0455 -12.0450 -11.9403 -11.9346 -11.9339 -11.8302 -11.8291 -11.8290 -11.7392 -11.6121 -11.6120 -11.6118 -11.4870 -11.4867 -11.4648 -11.4646 -11.4639 -11.4551 -11.4546 -11.4503 -11.3038 -11.3037 -11.3034 -11.0422 -11.0407 -11.0399 -10.9816 -10.9816 -10.9814 -10.3578 -10.3545 -10.3532 -10.3392 -10.3388 -9.2762 -9.0236 -9.0216 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                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.2">
                  <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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99163"
                           xFract="0.44754635"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40316699"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.95163"
                           xFract="0.4408442"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40326702"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44227017"
                           y3="2.31875"
                           yFract="0.44806088"
                           z3="10.19191"
                           zFract="0.40318806"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44612037"
                           y3="2.27875"
                           yFract="0.44033153"
                           z3="10.19191"
                           zFract="0.40324596"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.21191"
                           zFract="0.40403428"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.17191"
                           zFract="0.40239974"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4781"
                           xFract="0.44754625"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40316719"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
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                  <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"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4381"
                           xFract="0.4408441"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40326723"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44227008"
                           y3="4.90629"
                           yFract="0.94806107"
                           z3="10.37454"
                           zFract="0.40318826"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44612028"
                           y3="4.86629"
                           yFract="0.94033172"
                           z3="10.37454"
                           zFract="0.40324616"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.39454"
                           zFract="0.40403448"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.35454"
                           zFract="0.40239994"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.97575"
                           xFract="0.94754685"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.40316719"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.93575"
                           xFract="0.9408447"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.40326722"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94227068"
                           y3="2.31875"
                           yFract="0.44806088"
                           z3="10.37454"
                           zFract="0.40318826"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94612088"
                           y3="2.27875"
                           yFract="0.44033153"
                           z3="10.37454"
                           zFract="0.40324615"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.39454"
                           zFract="0.40403447"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.35454"
                           zFract="0.40239994"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.403217"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.46222"
                           xFract="0.94754676"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.40316698"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.42222"
                           xFract="0.94084461"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.55716"
                           zFract="0.40326702"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94227058"
                           y3="4.90629"
                           yFract="0.94806107"
                           z3="10.55716"
                           zFract="0.40318805"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94612078"
                           y3="4.86629"
                           yFract="0.94033172"
                           z3="10.55716"
                           zFract="0.40324595"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.57716"
                           zFract="0.40403427"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <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="1.22282"
                           xFract="0.13676262"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.1858"
                           zFract="0.24869064"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70929"
                           xFract="0.13676253"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.36842"
                           zFract="0.24869044"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20694"
                           xFract="0.63676313"
                           y3="0.70776"
                           yFract="0.13676316"
                           z3="6.36842"
                           zFract="0.24869043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69341"
                           xFract="0.63676303"
                           y3="3.2953"
                           yFract="0.63676335"
                           z3="6.55105"
                           zFract="0.24869063"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56705"
                           xFract="0.28710411"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.6526"
                           zFract="0.34500479"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05352"
                           xFract="0.28710401"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="8.83522"
                           zFract="0.34500458"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55117"
                           xFract="0.78710461"
                           y3="1.48579"
                           yFract="0.28710485"
                           z3="8.83522"
                           zFract="0.34500457"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03764"
                           xFract="0.78710452"
                           y3="4.07333"
                           yFract="0.78710504"
                           z3="9.01785"
                           zFract="0.34500478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97163"
                           xFract="0.44419527"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.19191"
                           zFract="0.40321701"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.4581"
                           xFract="0.44419518"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.37454"
                           zFract="0.40321721"/>
                     <atom elementType="O"
                           id="a19"
                           x3="6.95575"
                           xFract="0.94419578"
                           y3="2.29875"
                           yFract="0.4441962"
                           z3="10.37454"
                           zFract="0.4032172"/>
                     <atom elementType="O"
                           id="a20"
                           x3="8.44222"
                           xFract="0.94419568"
                           y3="4.88629"
                           yFract="0.9441964"
                           z3="10.53716"
                           zFract="0.40239973"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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="Au16O4">
                     <atomArray count="16 4" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3215.4624000000017</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">0.008 0.008 0.008 0.008 0.000 0.000 0.000 0.000 0.003 0.003 0.003 0.003 -0.019 -0.019 -0.019 -0.019 0.011 0.011 0.011 0.011</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">0.005 0.005 0.005 0.005 0.003 0.003 0.003 0.003 0.004 0.004 0.004 0.004 -0.011 -0.011 -0.011 -0.011 0.764 0.764 0.764 0.764</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">0.011 0.011 0.011 0.011 0.011 0.011 0.011 0.011 0.015 0.015 0.015 0.015 0.359 0.359 0.359 0.359 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">0.023 0.023 0.023 0.023 0.013 0.013 0.013 0.013 0.021 0.021 0.021 0.021 0.329 0.329 0.329 0.329 0.775 0.775 0.775 0.775</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.008</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.058</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.580</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">4.645</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="12">f f f f f f f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="12">343.265153 297.108220 296.986026 295.517450 240.772717 223.245941 215.143146 182.903450 173.090758 172.851929 150.020314 121.850608</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="720">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.001015 -0.002052 0.500019 0.000792 -0.002085 0.499993 0.000767 -0.002076 0.499978 0.000822 -0.002065 0.499990 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.079387 0.005262 0.496558 0.078785 0.004551 0.490754 -0.078853 -0.004585 -0.491291 -0.079291 -0.005226 -0.496099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.047841 -0.062983 -0.491156 0.048612 0.063027 0.496488 -0.048564 -0.063001 -0.496153 0.047757 0.062954 0.490852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.054324 0.028446 0.495789 -0.054356 -0.028447 -0.496328 -0.054317 -0.028478 -0.496152 0.054355 0.028486 0.496622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.413975 -0.273655 0.061121 0.413987 0.273670 -0.060970 0.413978 0.273682 -0.060967 -0.413981 -0.273676 0.061066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.222468 0.440910 -0.078012 -0.222559 -0.440927 0.077978 0.222536 0.440913 -0.078001 -0.222480 -0.440916 0.077943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.491824 0.043075 -0.079318 0.491766 0.043041 -0.079199 -0.491789 -0.043049 0.079141 -0.491837 -0.043106 0.079170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.043356 -0.498140 -0.001992 0.043267 -0.498086 -0.001988 -0.043247 0.498104 0.001983 -0.043333 0.498140 0.001981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.443721 0.228234 0.014515 0.446601 -0.226225 -0.014445 -0.443748 0.228288 0.014490 0.446553 -0.226088 -0.014414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.404529 0.295262 0.000470 0.401403 0.296790 0.000596 0.404537 0.295173 0.000491 0.401351 0.296828 0.000606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.275082 0.417455 0.006212 0.275036 -0.417499 -0.006146 0.275058 -0.417508 -0.006144 -0.275133 0.417480 0.006196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.296000 -0.402945 -0.002178 0.296021 -0.402955 -0.002170 0.296017 -0.402953 -0.002173 0.296019 -0.402957 -0.002161</array>
                     <array dataType="xsd:double" dictRef="cc:coords" size="60">3.007981 1.740995 1.469488 4.494451 4.328534 1.652113 5.992098 1.740995 1.652113 7.478568 4.328534 1.834738 4.349157 2.517256 4.026238 5.835627 5.104795 4.208863 7.333274 2.517256 4.208863 8.819744 5.104795 4.391488 1.222821 0.707759 6.185799 2.709291 3.295298 6.368424 4.206938 0.707759 6.368424 5.693408 3.295298 6.551049 2.567048 1.485787 8.652597 4.053518 4.073326 8.835222 5.551165 1.485787 8.835222 7.037635 4.073326 9.017847 3.971634 2.298749 10.191914 5.458104 4.886288 10.374539 6.955751 2.298749 10.374539 8.442221 4.886288 10.557164</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-38.55701029</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-38.53431195</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-38.54944417</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.3628</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1117007E-02</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="1.22282"
                        xFract="0.13676262"
                        y3="0.70776"
                        yFract="0.13676316"
                        z3="6.1858"
                        zFract="0.24869064"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.70929"
                        xFract="0.13676253"
                        y3="3.2953"
                        yFract="0.63676335"
                        z3="6.36842"
                        zFract="0.24869044"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20694"
                        xFract="0.63676313"
                        y3="0.70776"
                        yFract="0.13676316"
                        z3="6.36842"
                        zFract="0.24869043"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69341"
                        xFract="0.63676303"
                        y3="3.2953"
                        yFract="0.63676335"
                        z3="6.55105"
                        zFract="0.24869063"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56705"
                        xFract="0.28710411"
                        y3="1.48579"
                        yFract="0.28710485"
                        z3="8.6526"
                        zFract="0.34500479"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.05352"
                        xFract="0.28710401"
                        y3="4.07333"
                        yFract="0.78710504"
                        z3="8.83522"
                        zFract="0.34500458"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.55117"
                        xFract="0.78710461"
                        y3="1.48579"
                        yFract="0.28710485"
                        z3="8.83522"
                        zFract="0.34500457"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.03764"
                        xFract="0.78710452"
                        y3="4.07333"
                        yFract="0.78710504"
                        z3="9.01785"
                        zFract="0.34500478"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.97163"
                        xFract="0.44419527"
                        y3="2.29875"
                        yFract="0.4441962"
                        z3="10.19191"
                        zFract="0.40321701"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.4581"
                        xFract="0.44419518"
                        y3="4.88629"
                        yFract="0.9441964"
                        z3="10.37454"
                        zFract="0.40321721"/>
                  <atom elementType="O"
                        id="a19"
                        x3="6.95575"
                        xFract="0.94419578"
                        y3="2.29875"
                        yFract="0.4441962"
                        z3="10.37454"
                        zFract="0.4032172"/>
                  <atom elementType="O"
                        id="a20"
                        x3="8.44222"
                        xFract="0.94419568"
                        y3="4.88629"
                        yFract="0.9441964"
                        z3="10.53716"
                        zFract="0.40239973"/>
               </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 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" 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="Au16O4">
                  <atomArray count="16 4" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3215.4624000000017</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
