<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-08T14:52:14.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.2209811"
                        xFract="0.1352474"
                        y3="0.72030074"
                        yFract="0.13918645"
                        z3="6.21250337"
                        zFract="0.24976828"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71435185"
                        xFract="0.13960395"
                        y3="3.27459157"
                        yFract="0.63276178"
                        z3="6.33205544"
                        zFract="0.24722177"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20489442"
                        xFract="0.63519427"
                        y3="0.72049816"
                        yFract="0.1392246"
                        z3="6.39531867"
                        zFract="0.24977628"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69848823"
                        xFract="0.63959867"
                        y3="3.27468016"
                        yFract="0.6327789"
                        z3="6.51460963"
                        zFract="0.2472187"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56736761"
                        xFract="0.3010888"
                        y3="1.34105496"
                        yFract="0.25913715"
                        z3="8.82156745"
                        zFract="0.35211808"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.06785353"
                        xFract="0.28016072"
                        y3="4.17041511"
                        yFract="0.80586517"
                        z3="8.82247366"
                        zFract="0.34430735"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.55141726"
                        xFract="0.80104833"
                        y3="1.34135817"
                        yFract="0.25919574"
                        z3="9.00305868"
                        zFract="0.35207148"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.05211595"
                        xFract="0.78017314"
                        y3="4.17053921"
                        yFract="0.80588915"
                        z3="9.00482368"
                        zFract="0.34429557"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.98922019"
                        xFract="0.43555963"
                        y3="2.41908602"
                        yFract="0.46744919"
                        z3="10.06755635"
                        zFract="0.39791732"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.97285765"
                        xFract="0.93551448"
                        y3="2.41872035"
                        yFract="0.46737853"
                        z3="10.24976512"
                        zFract="0.39790204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Au16O2">
                  <atomArray count="16 2" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3183.4636000000014</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.22098109"
                        xFract="0.1352474"
                        y3="0.72030071"
                        yFract="0.13918644"
                        z3="6.21250344"
                        zFract="0.24976828"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71435182"
                        xFract="0.13960395"
                        y3="3.27459155"
                        yFract="0.63276178"
                        z3="6.33205531"
                        zFract="0.24722177"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20489444"
                        xFract="0.63519427"
                        y3="0.72049817"
                        yFract="0.1392246"
                        z3="6.39531863"
                        zFract="0.24977628"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69848823"
                        xFract="0.63959867"
                        y3="3.27468018"
                        yFract="0.6327789"
                        z3="6.51460973"
                        zFract="0.2472187"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56736765"
                        xFract="0.30108881"
                        y3="1.34105497"
                        yFract="0.25913715"
                        z3="8.82156743"
                        zFract="0.35211808"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.06785355"
                        xFract="0.28016072"
                        y3="4.1704151"
                        yFract="0.80586517"
                        z3="8.82247371"
                        zFract="0.34430735"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.55141726"
                        xFract="0.80104833"
                        y3="1.34135817"
                        yFract="0.25919574"
                        z3="9.00305876"
                        zFract="0.35207148"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.05211597"
                        xFract="0.78017314"
                        y3="4.17053923"
                        yFract="0.80588915"
                        z3="9.00482375"
                        zFract="0.34429557"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.98922015"
                        xFract="0.43555963"
                        y3="2.419086"
                        yFract="0.46744919"
                        z3="10.06755628"
                        zFract="0.39791732"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.97285762"
                        xFract="0.93551448"
                        y3="2.41872032"
                        yFract="0.46737852"
                        z3="10.24976514"
                        zFract="0.39790204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Au16O2">
                  <atomArray count="16 2" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3183.4636000000014</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">187.2480</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 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="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"/>
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                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
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                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
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                           x3="1.22098"
                           xFract="0.13524729"
                           y3="0.7203"
                           yFract="0.13918631"
                           z3="6.2125"
                           zFract="0.24976815"/>
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                           id="a10"
                           x3="2.71435"
                           xFract="0.13960379"
                           y3="3.27459"
                           yFract="0.63276148"
                           z3="6.33206"
                           zFract="0.24722196"/>
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                           id="a11"
                           x3="4.20489"
                           xFract="0.63519335"
                           y3="0.7205"
                           yFract="0.13922495"
                           z3="6.39532"
                           zFract="0.24977634"/>
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                           x3="5.69849"
                           xFract="0.63959898"
                           y3="3.27468"
                           yFract="0.63277887"
                           z3="6.51461"
                           zFract="0.24721871"/>
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                           id="a13"
                           x3="2.56737"
                           xFract="0.30108968"
                           y3="1.34105"
                           yFract="0.25913619"
                           z3="8.82157"
                           zFract="0.35211819"/>
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                           id="a14"
                           x3="4.06785"
                           xFract="0.28015966"
                           y3="4.17042"
                           yFract="0.80586611"
                           z3="8.82247"
                           zFract="0.3443072"/>
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                           id="a15"
                           x3="5.55142"
                           xFract="0.80104861"
                           y3="1.34136"
                           yFract="0.25919609"
                           z3="9.00306"
                           zFract="0.35207152"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05212"
                           xFract="0.78017374"
                           y3="4.17054"
                           yFract="0.8058893"
                           z3="9.00482"
                           zFract="0.34429541"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98922"
                           xFract="0.43555922"
                           y3="2.41909"
                           yFract="0.46744996"
                           z3="10.06756"
                           zFract="0.39791746"/>
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                           id="a18"
                           x3="6.97286"
                           xFract="0.93551491"
                           y3="2.41872"
                           yFract="0.46737846"
                           z3="10.24977"
                           zFract="0.39790223"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="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"/>
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                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
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                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
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                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
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                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
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                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
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                           id="a9"
                           x3="1.22095"
                           xFract="0.13524804"
                           y3="0.72024"
                           yFract="0.13917471"
                           z3="6.21263"
                           zFract="0.24977362"/>
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                           x3="2.71435"
                           xFract="0.13959128"
                           y3="3.27472"
                           yFract="0.6327866"
                           z3="6.33207"
                           zFract="0.24722218"/>
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                           x3="4.20487"
                           xFract="0.63519578"
                           y3="0.72044"
                           yFract="0.13921336"
                           z3="6.39544"
                           zFract="0.24978138"/>
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                           x3="5.69849"
                           xFract="0.63958743"
                           y3="3.2748"
                           yFract="0.63280206"
                           z3="6.51463"
                           zFract="0.24721935"/>
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                           x3="2.56726"
                           xFract="0.30093553"
                           y3="1.34246"
                           yFract="0.25940865"
                           z3="8.82339"
                           zFract="0.35219079"/>
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                           id="a14"
                           x3="4.06774"
                           xFract="0.28020283"
                           y3="4.16978"
                           yFract="0.80574244"
                           z3="8.82347"
                           zFract="0.34434927"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55131"
                           xFract="0.80089639"
                           y3="1.34275"
                           yFract="0.25946469"
                           z3="9.00487"
                           zFract="0.35214375"/>
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                           id="a16"
                           x3="7.05199"
                           xFract="0.78021549"
                           y3="4.16988"
                           yFract="0.80576177"
                           z3="9.00584"
                           zFract="0.34433837"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98947"
                           xFract="0.43568388"
                           y3="2.41823"
                           yFract="0.46728378"
                           z3="10.0643"
                           zFract="0.39778487"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97307"
                           xFract="0.93562806"
                           y3="2.41791"
                           yFract="0.46722194"
                           z3="10.24648"
                           zFract="0.39776844"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
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                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="3.00798"
                           xFract="0.3364193"
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                           yFract="0.33641812"
                           z3="1.46949"
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                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
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                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
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                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
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                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
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                           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="1.22087"
                           xFract="0.13525196"
                           y3="0.72006"
                           yFract="0.13913993"
                           z3="6.21301"
                           zFract="0.24978961"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71435"
                           xFract="0.13955566"
                           y3="3.27509"
                           yFract="0.63285809"
                           z3="6.33213"
                           zFract="0.2472241"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20479"
                           xFract="0.63519777"
                           y3="0.72028"
                           yFract="0.13918244"
                           z3="6.39579"
                           zFract="0.24979612"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69849"
                           xFract="0.63955085"
                           y3="3.27518"
                           yFract="0.63287549"
                           z3="6.51468"
                           zFract="0.24722085"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56693"
                           xFract="0.30047596"
                           y3="1.34666"
                           yFract="0.26022023"
                           z3="8.82884"
                           zFract="0.35240824"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0674"
                           xFract="0.28032971"
                           y3="4.16787"
                           yFract="0.80537337"
                           z3="8.82647"
                           zFract="0.34447547"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55099"
                           xFract="0.80044235"
                           y3="1.34691"
                           yFract="0.26026854"
                           z3="9.01032"
                           zFract="0.35236123"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05163"
                           xFract="0.78034575"
                           y3="4.1679"
                           yFract="0.80537917"
                           z3="9.0089"
                           zFract="0.34446718"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99024"
                           xFract="0.43606027"
                           y3="2.41566"
                           yFract="0.46678717"
                           z3="10.05453"
                           zFract="0.39738743"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97371"
                           xFract="0.93596823"
                           y3="2.41549"
                           yFract="0.46675432"
                           z3="10.23663"
                           zFract="0.39736784"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.2207"
                           xFract="0.13525716"
                           y3="0.71971"
                           yFract="0.1390723"
                           z3="6.21377"
                           zFract="0.2498216"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71435"
                           xFract="0.13948347"
                           y3="3.27584"
                           yFract="0.63300302"
                           z3="6.33224"
                           zFract="0.24722751"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20463"
                           xFract="0.63520369"
                           y3="0.71994"
                           yFract="0.13911674"
                           z3="6.3965"
                           zFract="0.24982602"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69849"
                           xFract="0.63947963"
                           y3="3.27592"
                           yFract="0.63301848"
                           z3="6.51478"
                           zFract="0.24722386"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56628"
                           xFract="0.29955659"
                           y3="1.35508"
                           yFract="0.26184726"
                           z3="8.83976"
                           zFract="0.35284391"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06673"
                           xFract="0.28058514"
                           y3="4.16405"
                           yFract="0.80463522"
                           z3="8.83245"
                           zFract="0.34472704"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55036"
                           xFract="0.79953402"
                           y3="1.35525"
                           yFract="0.26188011"
                           z3="9.02121"
                           zFract="0.35279574"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.0509"
                           xFract="0.78060461"
                           y3="4.16394"
                           yFract="0.80461396"
                           z3="9.0150"
                           zFract="0.344724"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99176"
                           xFract="0.43681067"
                           y3="2.41051"
                           yFract="0.46579201"
                           z3="10.0350"
                           zFract="0.39659302"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.9750"
                           xFract="0.93664929"
                           y3="2.41066"
                           yFract="0.465821"
                           z3="10.21691"
                           zFract="0.39656578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.2208"
                           xFract="0.1352537"
                           y3="0.71992"
                           yFract="0.13911288"
                           z3="6.21333"
                           zFract="0.24980306"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71435"
                           xFract="0.13952582"
                           y3="3.2754"
                           yFract="0.632918"
                           z3="6.33217"
                           zFract="0.24722529"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20472"
                           xFract="0.63519952"
                           y3="0.72014"
                           yFract="0.13915539"
                           z3="6.39609"
                           zFract="0.24980875"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69849"
                           xFract="0.63952102"
                           y3="3.27549"
                           yFract="0.63293539"
                           z3="6.51472"
                           zFract="0.24722203"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56666"
                           xFract="0.30009094"
                           y3="1.35019"
                           yFract="0.26090235"
                           z3="8.83342"
                           zFract="0.35259096"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06712"
                           xFract="0.2804368"
                           y3="4.16627"
                           yFract="0.80506419"
                           z3="8.82898"
                           zFract="0.34458106"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55073"
                           xFract="0.80006189"
                           y3="1.35041"
                           yFract="0.26094486"
                           z3="9.01488"
                           zFract="0.35254316"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05133"
                           xFract="0.78045527"
                           y3="4.16624"
                           yFract="0.8050584"
                           z3="9.01146"
                           zFract="0.34457494"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99088"
                           xFract="0.43637542"
                           y3="2.4135"
                           yFract="0.46636978"
                           z3="10.04634"
                           zFract="0.39705428"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97425"
                           xFract="0.93625315"
                           y3="2.41347"
                           yFract="0.46636399"
                           z3="10.22836"
                           zFract="0.39703147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22066"
                           xFract="0.13525142"
                           y3="0.7197"
                           yFract="0.13907037"
                           z3="6.21422"
                           zFract="0.2498401"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71433"
                           xFract="0.13949648"
                           y3="3.27567"
                           yFract="0.63297017"
                           z3="6.33209"
                           zFract="0.24722168"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20463"
                           xFract="0.6352085"
                           y3="0.71989"
                           yFract="0.13910708"
                           z3="6.39694"
                           zFract="0.24984407"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69847"
                           xFract="0.63949168"
                           y3="3.27576"
                           yFract="0.63298756"
                           z3="6.51464"
                           zFract="0.24721842"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56679"
                           xFract="0.30028887"
                           y3="1.34836"
                           yFract="0.26054873"
                           z3="8.83462"
                           zFract="0.35264232"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06686"
                           xFract="0.28011025"
                           y3="4.16921"
                           yFract="0.8056323"
                           z3="8.82961"
                           zFract="0.34460319"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.5508"
                           xFract="0.80025458"
                           y3="1.34853"
                           yFract="0.26058158"
                           z3="9.0161"
                           zFract="0.35259556"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05106"
                           xFract="0.78012512"
                           y3="4.1692"
                           yFract="0.80563037"
                           z3="9.01212"
                           zFract="0.3445983"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99122"
                           xFract="0.43652094"
                           y3="2.41258"
                           yFract="0.46619201"
                           z3="10.04307"
                           zFract="0.39692114"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97459"
                           xFract="0.93638712"
                           y3="2.41267"
                           yFract="0.4662094"
                           z3="10.22509"
                           zFract="0.39689815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22025"
                           xFract="0.13524625"
                           y3="0.71904"
                           yFract="0.13894283"
                           z3="6.21689"
                           zFract="0.24995119"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71427"
                           xFract="0.13940943"
                           y3="3.27647"
                           yFract="0.63312476"
                           z3="6.33186"
                           zFract="0.24721127"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20433"
                           xFract="0.63523139"
                           y3="0.71913"
                           yFract="0.13896022"
                           z3="6.39952"
                           zFract="0.24995135"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69843"
                           xFract="0.63940893"
                           y3="3.27655"
                           yFract="0.63314022"
                           z3="6.51439"
                           zFract="0.24720716"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56718"
                           xFract="0.30088266"
                           y3="1.34287"
                           yFract="0.25948788"
                           z3="8.83823"
                           zFract="0.35279681"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06606"
                           xFract="0.27912627"
                           y3="4.17804"
                           yFract="0.80733856"
                           z3="8.83152"
                           zFract="0.34467046"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55103"
                           xFract="0.80083503"
                           y3="1.3429"
                           yFract="0.25949367"
                           z3="9.01975"
                           zFract="0.35275228"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05024"
                           xFract="0.77913202"
                           y3="4.17809"
                           yFract="0.80734822"
                           z3="9.01413"
                           zFract="0.34466962"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99224"
                           xFract="0.43695847"
                           y3="2.40981"
                           yFract="0.46565675"
                           z3="10.03323"
                           zFract="0.3965205"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97558"
                           xFract="0.93678305"
                           y3="2.41028"
                           yFract="0.46574757"
                           z3="10.21529"
                           zFract="0.39649868"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.21943"
                           xFract="0.13523495"
                           y3="0.71773"
                           yFract="0.1386897"
                           z3="6.22222"
                           zFract="0.25017293"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71416"
                           xFract="0.13923603"
                           y3="3.27808"
                           yFract="0.63343586"
                           z3="6.33138"
                           zFract="0.2471896"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20374"
                           xFract="0.63527788"
                           y3="0.71762"
                           yFract="0.13866844"
                           z3="6.40467"
                           zFract="0.25016546"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69834"
                           xFract="0.63923984"
                           y3="3.27815"
                           yFract="0.63344939"
                           z3="6.51389"
                           zFract="0.24718464"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56796"
                           xFract="0.30207023"
                           y3="1.33189"
                           yFract="0.25736617"
                           z3="8.84546"
                           zFract="0.3531062"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06446"
                           xFract="0.27715736"
                           y3="4.19571"
                           yFract="0.810753"
                           z3="8.83532"
                           zFract="0.34480417"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55148"
                           xFract="0.80199426"
                           y3="1.33164"
                           yFract="0.25731786"
                           z3="9.02706"
                           zFract="0.35306617"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04862"
                           xFract="0.77715109"
                           y3="4.19585"
                           yFract="0.81078005"
                           z3="9.01813"
                           zFract="0.34481142"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99427"
                           xFract="0.43782994"
                           y3="2.40429"
                           yFract="0.4645901"
                           z3="10.01357"
                           zFract="0.39572004"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97757"
                           xFract="0.93757561"
                           y3="2.40551"
                           yFract="0.46482584"
                           z3="10.19567"
                           zFract="0.39569886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.2199"
                           xFract="0.13524055"
                           y3="0.71849"
                           yFract="0.13883655"
                           z3="6.21914"
                           zFract="0.2500448"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71423"
                           xFract="0.13933727"
                           y3="3.27715"
                           yFract="0.63325616"
                           z3="6.33166"
                           zFract="0.24720221"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20408"
                           xFract="0.63525111"
                           y3="0.71849"
                           yFract="0.13883655"
                           z3="6.4017"
                           zFract="0.25004199"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69839"
                           xFract="0.63933678"
                           y3="3.27723"
                           yFract="0.63327161"
                           z3="6.51418"
                           zFract="0.2471977"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56751"
                           xFract="0.30138457"
                           y3="1.33823"
                           yFract="0.25859127"
                           z3="8.84129"
                           zFract="0.35292774"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06538"
                           xFract="0.27829235"
                           y3="4.18552"
                           yFract="0.80878394"
                           z3="8.83313"
                           zFract="0.34472713"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55122"
                           xFract="0.80132504"
                           y3="1.33814"
                           yFract="0.25857388"
                           z3="9.02284"
                           zFract="0.35288496"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04956"
                           xFract="0.7782952"
                           y3="4.1856"
                           yFract="0.8087994"
                           z3="9.01582"
                           zFract="0.34472951"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9931"
                           xFract="0.43732684"
                           y3="2.40748"
                           yFract="0.46520651"
                           z3="10.02492"
                           zFract="0.39618215"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97642"
                           xFract="0.93711823"
                           y3="2.40826"
                           yFract="0.46535724"
                           z3="10.20699"
                           zFract="0.39616033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22001"
                           xFract="0.13511845"
                           y3="0.71995"
                           yFract="0.13911868"
                           z3="6.21767"
                           zFract="0.24998234"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71414"
                           xFract="0.13935203"
                           y3="3.27684"
                           yFract="0.63319625"
                           z3="6.33187"
                           zFract="0.24721147"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20413"
                           xFract="0.63512376"
                           y3="0.7199"
                           yFract="0.13910901"
                           z3="6.40019"
                           zFract="0.24997812"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69827"
                           xFract="0.63934555"
                           y3="3.27693"
                           yFract="0.63321364"
                           z3="6.51443"
                           zFract="0.24720865"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56731"
                           xFract="0.30160518"
                           y3="1.33559"
                           yFract="0.25808113"
                           z3="8.84275"
                           zFract="0.35299173"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06507"
                           xFract="0.27821249"
                           y3="4.18581"
                           yFract="0.80883998"
                           z3="8.83463"
                           zFract="0.34478878"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55144"
                           xFract="0.80161891"
                           y3="1.33547"
                           yFract="0.25805795"
                           z3="9.02444"
                           zFract="0.35295366"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04921"
                           xFract="0.77819902"
                           y3="4.18599"
                           yFract="0.80887476"
                           z3="9.01726"
                           zFract="0.34478866"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9935"
                           xFract="0.43716767"
                           y3="2.40983"
                           yFract="0.46566061"
                           z3="10.02064"
                           zFract="0.39600285"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97698"
                           xFract="0.93699837"
                           y3="2.41048"
                           yFract="0.46578622"
                           z3="10.20284"
                           zFract="0.39598614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22004"
                           xFract="0.13507727"
                           y3="0.72043"
                           yFract="0.13921143"
                           z3="6.21718"
                           zFract="0.24996155"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71412"
                           xFract="0.13935831"
                           y3="3.27674"
                           yFract="0.63317693"
                           z3="6.33194"
                           zFract="0.24721452"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20414"
                           xFract="0.6350802"
                           y3="0.72037"
                           yFract="0.13919983"
                           z3="6.39969"
                           zFract="0.24995698"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69823"
                           xFract="0.63934943"
                           y3="3.27682"
                           yFract="0.63319239"
                           z3="6.51452"
                           zFract="0.24721259"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56725"
                           xFract="0.30168079"
                           y3="1.3347"
                           yFract="0.25790916"
                           z3="8.84324"
                           zFract="0.35301319"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06497"
                           xFract="0.27818611"
                           y3="4.18591"
                           yFract="0.80885931"
                           z3="8.83513"
                           zFract="0.34480931"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55151"
                           xFract="0.8017163"
                           y3="1.33458"
                           yFract="0.25788597"
                           z3="9.02498"
                           zFract="0.35297684"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.0491"
                           xFract="0.77816904"
                           y3="4.18611"
                           yFract="0.80889795"
                           z3="9.01775"
                           zFract="0.34480879"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99363"
                           xFract="0.43711341"
                           y3="2.41062"
                           yFract="0.46581327"
                           z3="10.01921"
                           zFract="0.39594295"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97717"
                           xFract="0.93695801"
                           y3="2.41123"
                           yFract="0.46593114"
                           z3="10.20145"
                           zFract="0.39592778"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" 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"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22011"
                           xFract="0.13499467"
                           y3="0.72141"
                           yFract="0.1394008"
                           z3="6.21619"
                           zFract="0.2499195"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71406"
                           xFract="0.13936847"
                           y3="3.27653"
                           yFract="0.63313635"
                           z3="6.33209"
                           zFract="0.24722111"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20418"
                           xFract="0.63499546"
                           y3="0.72132"
                           yFract="0.13938341"
                           z3="6.39867"
                           zFract="0.24991382"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69814"
                           xFract="0.6393536"
                           y3="3.27662"
                           yFract="0.63315374"
                           z3="6.51469"
                           zFract="0.24722005"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56712"
                           xFract="0.30182842"
                           y3="1.33294"
                           yFract="0.25756906"
                           z3="8.84422"
                           zFract="0.35305611"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06476"
                           xFract="0.27813168"
                           y3="4.18611"
                           yFract="0.80889795"
                           z3="8.83614"
                           zFract="0.34485082"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55166"
                           xFract="0.80191373"
                           y3="1.33279"
                           yFract="0.25754008"
                           z3="9.02605"
                           zFract="0.35302278"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04887"
                           xFract="0.77810548"
                           y3="4.18637"
                           yFract="0.80894819"
                           z3="9.01872"
                           zFract="0.34484862"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9939"
                           xFract="0.43700656"
                           y3="2.4122"
                           yFract="0.46611858"
                           z3="10.01634"
                           zFract="0.39582271"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97754"
                           xFract="0.93687659"
                           y3="2.41272"
                           yFract="0.46621906"
                           z3="10.19867"
                           zFract="0.39581109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22025"
                           xFract="0.13482947"
                           y3="0.72337"
                           yFract="0.13977954"
                           z3="6.21421"
                           zFract="0.2498354"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71396"
                           xFract="0.13939118"
                           y3="3.27612"
                           yFract="0.63305712"
                           z3="6.33237"
                           zFract="0.24723339"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20424"
                           xFract="0.63482359"
                           y3="0.72321"
                           yFract="0.13974862"
                           z3="6.39665"
                           zFract="0.24982839"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69798"
                           xFract="0.63936626"
                           y3="3.27621"
                           yFract="0.63307452"
                           z3="6.51503"
                           zFract="0.24723493"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56685"
                           xFract="0.30212392"
                           y3="1.3294"
                           yFract="0.25688502"
                           z3="8.84618"
                           zFract="0.353142"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06434"
                           xFract="0.2780228"
                           y3="4.18651"
                           yFract="0.80897525"
                           z3="8.83815"
                           zFract="0.34493343"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55196"
                           xFract="0.80230763"
                           y3="1.32922"
                           yFract="0.25685023"
                           z3="9.0282"
                           zFract="0.35311505"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04841"
                           xFract="0.77797931"
                           y3="4.18688"
                           yFract="0.80904674"
                           z3="9.02066"
                           zFract="0.34492831"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99444"
                           xFract="0.43679384"
                           y3="2.41535"
                           yFract="0.46672726"
                           z3="10.01061"
                           zFract="0.39558265"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97829"
                           xFract="0.93671541"
                           y3="2.4157"
                           yFract="0.4667949"
                           z3="10.19311"
                           zFract="0.3955777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22018"
                           xFract="0.13492073"
                           y3="0.7223"
                           yFract="0.13957278"
                           z3="6.21529"
                           zFract="0.24988126"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71401"
                           xFract="0.13937838"
                           y3="3.27634"
                           yFract="0.63309964"
                           z3="6.33222"
                           zFract="0.24722682"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20421"
                           xFract="0.63491771"
                           y3="0.72218"
                           yFract="0.13954959"
                           z3="6.39775"
                           zFract="0.24987491"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69807"
                           xFract="0.6393592"
                           y3="3.27644"
                           yFract="0.63311896"
                           z3="6.51484"
                           zFract="0.24722661"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5670"
                           xFract="0.30196424"
                           y3="1.33132"
                           yFract="0.25725603"
                           z3="8.84512"
                           zFract="0.35309553"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06457"
                           xFract="0.27808251"
                           y3="4.18629"
                           yFract="0.80893273"
                           z3="8.83705"
                           zFract="0.34488822"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.5518"
                           xFract="0.80209408"
                           y3="1.33116"
                           yFract="0.25722511"
                           z3="9.02703"
                           zFract="0.35306483"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04866"
                           xFract="0.77804815"
                           y3="4.1866"
                           yFract="0.80899264"
                           z3="9.0196"
                           zFract="0.34488478"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99415"
                           xFract="0.43690985"
                           y3="2.41364"
                           yFract="0.46639683"
                           z3="10.01373"
                           zFract="0.39571334"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97788"
                           xFract="0.93680265"
                           y3="2.41408"
                           yFract="0.46648186"
                           z3="10.19614"
                           zFract="0.39570489"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22036"
                           xFract="0.13490277"
                           y3="0.7228"
                           yFract="0.13966939"
                           z3="6.21346"
                           zFract="0.24980531"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71387"
                           xFract="0.13932027"
                           y3="3.2767"
                           yFract="0.6331692"
                           z3="6.33293"
                           zFract="0.24725566"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20439"
                           xFract="0.63489108"
                           y3="0.72277"
                           yFract="0.1396636"
                           z3="6.39598"
                           zFract="0.24980128"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69795"
                           xFract="0.63931118"
                           y3="3.27673"
                           yFract="0.633175"
                           z3="6.51558"
                           zFract="0.24725673"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5673"
                           xFract="0.30221953"
                           y3="1.32919"
                           yFract="0.25684444"
                           z3="8.84554"
                           zFract="0.35311502"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06452"
                           xFract="0.27796826"
                           y3="4.18739"
                           yFract="0.80914529"
                           z3="8.83562"
                           zFract="0.34482832"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55181"
                           xFract="0.80228827"
                           y3="1.32916"
                           yFract="0.25683864"
                           z3="9.0275"
                           zFract="0.35308691"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04863"
                           xFract="0.77792377"
                           y3="4.18784"
                           yFract="0.80923225"
                           z3="9.01815"
                           zFract="0.34482381"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99406"
                           xFract="0.43676097"
                           y3="2.41503"
                           yFract="0.46666543"
                           z3="10.01349"
                           zFract="0.39570175"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97774"
                           xFract="0.93664251"
                           y3="2.4155"
                           yFract="0.46675625"
                           z3="10.19634"
                           zFract="0.39571136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22047"
                           xFract="0.13489232"
                           y3="0.7231"
                           yFract="0.13972736"
                           z3="6.21236"
                           zFract="0.24975965"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71378"
                           xFract="0.13928497"
                           y3="3.27691"
                           yFract="0.63320978"
                           z3="6.33337"
                           zFract="0.24727356"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2045"
                           xFract="0.63487582"
                           y3="0.72312"
                           yFract="0.13973123"
                           z3="6.39491"
                           zFract="0.24975677"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69788"
                           xFract="0.63928309"
                           y3="3.2769"
                           yFract="0.63320785"
                           z3="6.51603"
                           zFract="0.24727505"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56748"
                           xFract="0.3023729"
                           y3="1.32791"
                           yFract="0.2565971"
                           z3="8.8458"
                           zFract="0.35312705"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06449"
                           xFract="0.2778997"
                           y3="4.18805"
                           yFract="0.80927283"
                           z3="8.83476"
                           zFract="0.3447923"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55182"
                           xFract="0.80240641"
                           y3="1.32795"
                           yFract="0.25660483"
                           z3="9.02779"
                           zFract="0.35310049"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04861"
                           xFract="0.77784919"
                           y3="4.18858"
                           yFract="0.80937524"
                           z3="9.01727"
                           zFract="0.34478682"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9940"
                           xFract="0.43667006"
                           y3="2.41587"
                           yFract="0.46682775"
                           z3="10.01334"
                           zFract="0.39569455"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97765"
                           xFract="0.93654465"
                           y3="2.41636"
                           yFract="0.46692243"
                           z3="10.19646"
                           zFract="0.39571524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22061"
                           xFract="0.13485899"
                           y3="0.72369"
                           yFract="0.13984137"
                           z3="6.21003"
                           zFract="0.24966323"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71363"
                           xFract="0.13922423"
                           y3="3.27728"
                           yFract="0.63328128"
                           z3="6.33428"
                           zFract="0.24731059"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20464"
                           xFract="0.63483479"
                           y3="0.72379"
                           yFract="0.13986069"
                           z3="6.39266"
                           zFract="0.24966351"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69777"
                           xFract="0.63923289"
                           y3="3.27723"
                           yFract="0.63327161"
                           z3="6.51694"
                           zFract="0.24731203"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56742"
                           xFract="0.30235322"
                           y3="1.32801"
                           yFract="0.25661642"
                           z3="8.84742"
                           zFract="0.35319326"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06477"
                           xFract="0.27793795"
                           y3="4.18814"
                           yFract="0.80929022"
                           z3="8.83236"
                           zFract="0.3446934"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55188"
                           xFract="0.80239625"
                           y3="1.32816"
                           yFract="0.25664541"
                           z3="9.02955"
                           zFract="0.35317195"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04895"
                           xFract="0.77791771"
                           y3="4.18846"
                           yFract="0.80935205"
                           z3="9.01489"
                           zFract="0.34468889"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99362"
                           xFract="0.43656115"
                           y3="2.41634"
                           yFract="0.46691857"
                           z3="10.01269"
                           zFract="0.39566826"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97745"
                           xFract="0.93642836"
                           y3="2.41722"
                           yFract="0.46708861"
                           z3="10.19588"
                           zFract="0.3956908"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22088"
                           xFract="0.13479738"
                           y3="0.7248"
                           yFract="0.14005586"
                           z3="6.20563"
                           zFract="0.24948115"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71335"
                           xFract="0.13910993"
                           y3="3.27798"
                           yFract="0.63341654"
                           z3="6.3360"
                           zFract="0.24738056"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20491"
                           xFract="0.63475778"
                           y3="0.72506"
                           yFract="0.1401061"
                           z3="6.38843"
                           zFract="0.24948814"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69757"
                           xFract="0.6391397"
                           y3="3.27785"
                           yFract="0.63339142"
                           z3="6.51866"
                           zFract="0.24738192"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5673"
                           xFract="0.30231483"
                           y3="1.3282"
                           yFract="0.25665314"
                           z3="8.85045"
                           zFract="0.3533171"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06529"
                           xFract="0.27800872"
                           y3="4.18831"
                           yFract="0.80932307"
                           z3="8.82784"
                           zFract="0.34450715"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55199"
                           xFract="0.80237618"
                           y3="1.32856"
                           yFract="0.2567227"
                           z3="9.03287"
                           zFract="0.35330677"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04957"
                           xFract="0.77804373"
                           y3="4.18823"
                           yFract="0.80930761"
                           z3="9.0104"
                           zFract="0.3445042"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99291"
                           xFract="0.43635749"
                           y3="2.41722"
                           yFract="0.46708861"
                           z3="10.01146"
                           zFract="0.3956185"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97707"
                           xFract="0.93620972"
                           y3="2.41883"
                           yFract="0.46739972"
                           z3="10.19479"
                           zFract="0.39564487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22083"
                           xFract="0.13480826"
                           y3="0.7246"
                           yFract="0.14001721"
                           z3="6.20639"
                           zFract="0.24951262"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7134"
                           xFract="0.13912986"
                           y3="3.27786"
                           yFract="0.63339335"
                           z3="6.3357"
                           zFract="0.24736835"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20486"
                           xFract="0.63477058"
                           y3="0.72484"
                           yFract="0.14006359"
                           z3="6.38916"
                           zFract="0.24951842"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.6976"
                           xFract="0.63915532"
                           y3="3.27774"
                           yFract="0.63337016"
                           z3="6.51836"
                           zFract="0.24736975"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56732"
                           xFract="0.30232106"
                           y3="1.32817"
                           yFract="0.25664734"
                           z3="8.84993"
                           zFract="0.35329584"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0652"
                           xFract="0.27799653"
                           y3="4.18828"
                           yFract="0.80931727"
                           z3="8.82863"
                           zFract="0.3445397"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55197"
                           xFract="0.80237957"
                           y3="1.32849"
                           yFract="0.25670917"
                           z3="9.03229"
                           zFract="0.35328322"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04946"
                           xFract="0.77802145"
                           y3="4.18827"
                           yFract="0.80931534"
                           z3="9.01118"
                           zFract="0.34453629"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99303"
                           xFract="0.43639203"
                           y3="2.41707"
                           yFract="0.46705963"
                           z3="10.01168"
                           zFract="0.39562741"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97714"
                           xFract="0.9362484"
                           y3="2.41855"
                           yFract="0.46734561"
                           z3="10.19498"
                           zFract="0.39565287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22142"
                           xFract="0.13483204"
                           y3="0.72538"
                           yFract="0.14016794"
                           z3="6.20632"
                           zFract="0.24950716"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71335"
                           xFract="0.13915132"
                           y3="3.27755"
                           yFract="0.63333345"
                           z3="6.33503"
                           zFract="0.24734154"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20541"
                           xFract="0.63479536"
                           y3="0.72554"
                           yFract="0.14019885"
                           z3="6.38915"
                           zFract="0.24951562"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69758"
                           xFract="0.63918181"
                           y3="3.27743"
                           yFract="0.63331026"
                           z3="6.51769"
                           zFract="0.24734287"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56649"
                           xFract="0.30216082"
                           y3="1.32839"
                           yFract="0.25668985"
                           z3="8.85121"
                           zFract="0.3533499"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06595"
                           xFract="0.2780654"
                           y3="4.18887"
                           yFract="0.80943128"
                           z3="8.82644"
                           zFract="0.34444748"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55148"
                           xFract="0.80228303"
                           y3="1.32864"
                           yFract="0.25673816"
                           z3="9.0336"
                           zFract="0.35333776"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05028"
                           xFract="0.77806066"
                           y3="4.18929"
                           yFract="0.80951244"
                           z3="9.00881"
                           zFract="0.34443592"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99229"
                           xFract="0.43625842"
                           y3="2.41717"
                           yFract="0.46707895"
                           z3="10.01133"
                           zFract="0.39561481"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97649"
                           xFract="0.93610195"
                           y3="2.41894"
                           yFract="0.46742097"
                           z3="10.19495"
                           zFract="0.3956527"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.2225"
                           xFract="0.13487727"
                           y3="0.72679"
                           yFract="0.1404404"
                           z3="6.20619"
                           zFract="0.2494971"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71325"
                           xFract="0.13918847"
                           y3="3.27699"
                           yFract="0.63322524"
                           z3="6.3338"
                           zFract="0.24729234"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20641"
                           xFract="0.6348397"
                           y3="0.72682"
                           yFract="0.14044619"
                           z3="6.38913"
                           zFract="0.24951045"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69753"
                           xFract="0.63922733"
                           y3="3.27687"
                           yFract="0.63320205"
                           z3="6.51647"
                           zFract="0.24729395"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56496"
                           xFract="0.30186692"
                           y3="1.32878"
                           yFract="0.25676521"
                           z3="8.85356"
                           zFract="0.35344919"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06734"
                           xFract="0.27819242"
                           y3="4.18997"
                           yFract="0.80964384"
                           z3="8.82243"
                           zFract="0.34427855"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55058"
                           xFract="0.80210528"
                           y3="1.32892"
                           yFract="0.25679226"
                           z3="9.03601"
                           zFract="0.35343808"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05179"
                           xFract="0.77813463"
                           y3="4.19115"
                           yFract="0.80987185"
                           z3="9.00445"
                           zFract="0.34425128"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99094"
                           xFract="0.43601393"
                           y3="2.41736"
                           yFract="0.46711566"
                           z3="10.0107"
                           zFract="0.39559217"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97529"
                           xFract="0.93583255"
                           y3="2.41965"
                           yFract="0.46755817"
                           z3="10.19491"
                           zFract="0.39565304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22213"
                           xFract="0.13486244"
                           y3="0.7263"
                           yFract="0.14034571"
                           z3="6.20624"
                           zFract="0.24950078"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71328"
                           xFract="0.13917425"
                           y3="3.27719"
                           yFract="0.63326389"
                           z3="6.33423"
                           zFract="0.24730955"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20606"
                           xFract="0.63482437"
                           y3="0.72637"
                           yFract="0.14035924"
                           z3="6.38914"
                           zFract="0.24951238"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69754"
                           xFract="0.63920976"
                           y3="3.27707"
                           yFract="0.6332407"
                           z3="6.5169"
                           zFract="0.2473112"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5655"
                           xFract="0.30196991"
                           y3="1.32865"
                           yFract="0.25674009"
                           z3="8.85273"
                           zFract="0.35341412"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06686"
                           xFract="0.27814857"
                           y3="4.18959"
                           yFract="0.80957041"
                           z3="8.82383"
                           zFract="0.3443375"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.5509"
                           xFract="0.80216852"
                           y3="1.32882"
                           yFract="0.25677294"
                           z3="9.03517"
                           zFract="0.3534031"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05126"
                           xFract="0.7781084"
                           y3="4.1905"
                           yFract="0.80974625"
                           z3="9.00598"
                           zFract="0.34431607"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99142"
                           xFract="0.43610013"
                           y3="2.4173"
                           yFract="0.46710407"
                           z3="10.01092"
                           zFract="0.39560005"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97571"
                           xFract="0.93592698"
                           y3="2.4194"
                           yFract="0.46750986"
                           z3="10.19492"
                           zFract="0.39565276"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22252"
                           xFract="0.13485656"
                           y3="0.72704"
                           yFract="0.1404887"
                           z3="6.20654"
                           zFract="0.24951099"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71353"
                           xFract="0.1392402"
                           y3="3.27694"
                           yFract="0.63321558"
                           z3="6.33296"
                           zFract="0.24725739"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20651"
                           xFract="0.63482566"
                           y3="0.72714"
                           yFract="0.14050803"
                           z3="6.38942"
                           zFract="0.24952159"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69776"
                           xFract="0.63927068"
                           y3="3.27682"
                           yFract="0.63319239"
                           z3="6.51565"
                           zFract="0.24725994"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56434"
                           xFract="0.30174186"
                           y3="1.3290"
                           yFract="0.25680772"
                           z3="8.85414"
                           zFract="0.35347413"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06742"
                           xFract="0.27827994"
                           y3="4.1892"
                           yFract="0.80949505"
                           z3="8.82249"
                           zFract="0.34428191"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55049"
                           xFract="0.80206036"
                           y3="1.32923"
                           yFract="0.25685217"
                           z3="9.03683"
                           zFract="0.35347137"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05175"
                           xFract="0.77821264"
                           y3="4.19027"
                           yFract="0.80970181"
                           z3="9.00479"
                           zFract="0.34426655"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99088"
                           xFract="0.43586527"
                           y3="2.4188"
                           yFract="0.46739392"
                           z3="10.01043"
                           zFract="0.3955792"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97528"
                           xFract="0.93576927"
                           y3="2.42029"
                           yFract="0.46768184"
                           z3="10.19428"
                           zFract="0.3956264"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</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="1.22258"
                           xFract="0.13485699"
                           y3="0.72714"
                           yFract="0.14050803"
                           z3="6.20658"
                           zFract="0.24951233"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71357"
                           xFract="0.13924979"
                           y3="3.27691"
                           yFract="0.63320978"
                           z3="6.33278"
                           zFract="0.24724998"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20658"
                           xFract="0.6348268"
                           y3="0.72725"
                           yFract="0.14052928"
                           z3="6.38945"
                           zFract="0.24952248"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69779"
                           xFract="0.63927956"
                           y3="3.27678"
                           yFract="0.63318466"
                           z3="6.51548"
                           zFract="0.24725297"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56418"
                           xFract="0.3017112"
                           y3="1.32904"
                           yFract="0.25681545"
                           z3="8.85434"
                           zFract="0.35348264"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0675"
                           xFract="0.27829912"
                           y3="4.18914"
                           yFract="0.80948345"
                           z3="8.82231"
                           zFract="0.34427444"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55043"
                           xFract="0.80204453"
                           y3="1.32929"
                           yFract="0.25686376"
                           z3="9.03705"
                           zFract="0.35348042"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05182"
                           xFract="0.77822725"
                           y3="4.19024"
                           yFract="0.80969601"
                           z3="9.00463"
                           zFract="0.34425988"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9908"
                           xFract="0.43583165"
                           y3="2.41901"
                           yFract="0.4674345"
                           z3="10.01036"
                           zFract="0.39557624"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97522"
                           xFract="0.93574766"
                           y3="2.42041"
                           yFract="0.46770503"
                           z3="10.19419"
                           zFract="0.3956227"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <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="1.22243"
                           xFract="0.13481838"
                           y3="0.72728"
                           yFract="0.14053508"
                           z3="6.20696"
                           zFract="0.24952803"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71386"
                           xFract="0.13926276"
                           y3="3.27728"
                           yFract="0.63328128"
                           z3="6.33207"
                           zFract="0.2472197"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20653"
                           xFract="0.63479724"
                           y3="0.72747"
                           yFract="0.14057179"
                           z3="6.38987"
                           zFract="0.24953945"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69804"
                           xFract="0.63928487"
                           y3="3.27716"
                           yFract="0.63325809"
                           z3="6.51478"
                           zFract="0.24722319"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.56423"
                           xFract="0.30178311"
                           y3="1.32838"
                           yFract="0.25668792"
                           z3="8.85464"
                           zFract="0.35349573"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06743"
                           xFract="0.27827295"
                           y3="4.18929"
                           yFract="0.80951244"
                           z3="8.82193"
                           zFract="0.34425887"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.55012"
                           xFract="0.80203976"
                           y3="1.3288"
                           yFract="0.25676908"
                           z3="9.03755"
                           zFract="0.35350234"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05176"
                           xFract="0.77821431"
                           y3="4.19027"
                           yFract="0.80970181"
                           z3="9.00449"
                           zFract="0.34425427"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9909"
                           xFract="0.43574638"
                           y3="2.42007"
                           yFract="0.46763933"
                           z3="10.01019"
                           zFract="0.39556751"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.97509"
                           xFract="0.93563636"
                           y3="2.42134"
                           yFract="0.46788474"
                           z3="10.1944"
                           zFract="0.39563026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Au16O2">
                     <atomArray count="16 2" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3183.4636000000014</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">0.003 0.001 0.003 0.001 0.001 -0.002 0.001 -0.002 0.002 0.004 0.002 0.004 -0.009 -0.007 -0.009 -0.007 0.004 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">0.002 0.002 0.002 0.002 0.000 0.001 0.000 0.001 0.001 0.002 0.001 0.002 -0.001 -0.002 -0.001 -0.002 0.248 0.248</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 -0.000 0.000 -0.000 0.000 0.148 0.028 0.148 0.028 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.008 0.006 0.008 0.006 0.004 0.002 0.004 0.002 0.003 0.006 0.003 0.006 0.138 0.019 0.139 0.020 0.252 0.253</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.002</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.506</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.375</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.880</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-24.89692193</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-24.85624087</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-24.88336157</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-10.1015</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4339479E-04</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="1.22243"
                        xFract="0.13481838"
                        y3="0.72728"
                        yFract="0.14053508"
                        z3="6.20696"
                        zFract="0.24952803"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71386"
                        xFract="0.13926276"
                        y3="3.27728"
                        yFract="0.63328128"
                        z3="6.33207"
                        zFract="0.2472197"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20653"
                        xFract="0.63479724"
                        y3="0.72747"
                        yFract="0.14057179"
                        z3="6.38987"
                        zFract="0.24953945"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69804"
                        xFract="0.63928487"
                        y3="3.27716"
                        yFract="0.63325809"
                        z3="6.51478"
                        zFract="0.24722319"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56423"
                        xFract="0.30178311"
                        y3="1.32838"
                        yFract="0.25668792"
                        z3="8.85464"
                        zFract="0.35349573"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.06743"
                        xFract="0.27827295"
                        y3="4.18929"
                        yFract="0.80951244"
                        z3="8.82193"
                        zFract="0.34425887"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.55012"
                        xFract="0.80203976"
                        y3="1.3288"
                        yFract="0.25676908"
                        z3="9.03755"
                        zFract="0.35350234"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.05176"
                        xFract="0.77821431"
                        y3="4.19027"
                        yFract="0.80970181"
                        z3="9.00449"
                        zFract="0.34425427"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.9909"
                        xFract="0.43574638"
                        y3="2.42007"
                        yFract="0.46763933"
                        z3="10.01019"
                        zFract="0.39556751"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.97509"
                        xFract="0.93563636"
                        y3="2.42134"
                        yFract="0.46788474"
                        z3="10.1944"
                        zFract="0.39563026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" 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="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Au16O2">
                  <atomArray count="16 2" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3183.4636000000014</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
