<?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">2025-04-08T13:23:45.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="5.69182047"
                        xFract="0.63658536"
                        y3="3.29437889"
                        yFract="0.63658536"
                        z3="6.59779762"
                        zFract="0.25060621"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="5.54846056"
                        xFract="0.78256668"
                        y3="1.52821849"
                        yFract="0.29530347"
                        z3="8.99092133"
                        zFract="0.35131243"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.21483987"
                        xFract="0.63840547"
                        y3="0.70444911"
                        yFract="0.13612338"
                        z3="6.35041599"
                        zFract="0.24793976"/>
                  <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="6.99598753"
                        xFract="0.78244619"
                        y3="4.04922006"
                        yFract="0.78244619"
                        z3="9.17172935"
                        zFract="0.35143188"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71035734"
                        xFract="0.13612338"
                        y3="3.3037981"
                        yFract="0.63840547"
                        z3="6.35041599"
                        zFract="0.24793976"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.57275227"
                        xFract="0.28774211"
                        y3="1.48908786"
                        yFract="0.28774211"
                        z3="8.66209107"
                        zFract="0.34537359"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="1.21429485"
                        xFract="0.13580933"
                        y3="0.70282388"
                        yFract="0.13580933"
                        z3="6.16587789"
                        zFract="0.24790502"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="4.088964"
                        xFract="0.29530347"
                        y3="4.04984361"
                        yFract="0.78256668"
                        z3="8.99092133"
                        zFract="0.35131243"/>
                  <atom elementType="H"
                        id="a17"
                        x3="8.48555743"
                        xFract="0.94904287"
                        y3="4.91137088"
                        yFract="0.94904287"
                        z3="10.01404754"
                        zFract="0.38087887"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
               </bondArray>
               <formula concise="HAu16">
                  <atomArray count="1 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="5.69182044"
                        xFract="0.63658536"
                        y3="3.29437888"
                        yFract="0.63658536"
                        z3="6.59779752"
                        zFract="0.25060621"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="5.54846057"
                        xFract="0.78256668"
                        y3="1.5282185"
                        yFract="0.29530347"
                        z3="8.99092128"
                        zFract="0.35131243"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.21483986"
                        xFract="0.63840547"
                        y3="0.70444909"
                        yFract="0.13612338"
                        z3="6.35041604"
                        zFract="0.24793976"/>
                  <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="6.99598751"
                        xFract="0.78244619"
                        y3="4.04922005"
                        yFract="0.78244619"
                        z3="9.17172942"
                        zFract="0.35143188"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71035732"
                        xFract="0.13612338"
                        y3="3.3037981"
                        yFract="0.63840547"
                        z3="6.35041604"
                        zFract="0.24793976"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.57275225"
                        xFract="0.28774211"
                        y3="1.48908785"
                        yFract="0.28774211"
                        z3="8.66209117"
                        zFract="0.34537359"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="1.21429489"
                        xFract="0.13580933"
                        y3="0.7028239"
                        yFract="0.13580933"
                        z3="6.16587797"
                        zFract="0.24790502"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="4.08896401"
                        xFract="0.29530347"
                        y3="4.04984361"
                        yFract="0.78256668"
                        z3="8.99092128"
                        zFract="0.35131243"/>
                  <atom elementType="H"
                        id="a17"
                        x3="8.48555745"
                        xFract="0.94904287"
                        y3="4.91137089"
                        yFract="0.94904287"
                        z3="10.01404745"
                        zFract="0.38087887"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
               </bondArray>
               <formula concise="HAu16">
                  <atomArray count="1 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">177.7080</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Au 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Au H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">196.966 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
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                     <atom elementType="Au"
                           id="a13"
                           x3="2.57275"
                           xFract="0.28774152"
                           y3="1.48909"
                           yFract="0.28774252"
                           z3="8.66209"
                           zFract="0.34537355"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21429"
                           xFract="0.13580889"
                           y3="0.70282"
                           yFract="0.13580858"
                           z3="6.16588"
                           zFract="0.24790512"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.08896"
                           xFract="0.29530315"
                           y3="4.04984"
                           yFract="0.78256598"
                           z3="8.99092"
                           zFract="0.35131239"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48556"
                           xFract="0.94904338"
                           y3="4.91137"
                           yFract="0.9490427"
                           z3="10.01405"
                           zFract="0.38087897"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69184"
                           xFract="0.63658756"
                           y3="3.29439"
                           yFract="0.63658751"
                           z3="6.59724"
                           zFract="0.25058336"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54846"
                           xFract="0.78250676"
                           y3="1.52884"
                           yFract="0.29542357"
                           z3="8.99136"
                           zFract="0.35132946"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21503"
                           xFract="0.6384459"
                           y3="0.70436"
                           yFract="0.13610616"
                           z3="6.35002"
                           zFract="0.24792323"/>
                     <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="6.9954"
                           xFract="0.78238048"
                           y3="4.04888"
                           yFract="0.78238048"
                           z3="9.17207"
                           zFract="0.35144776"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71038"
                           xFract="0.13610678"
                           y3="3.30401"
                           yFract="0.63844642"
                           z3="6.35002"
                           zFract="0.24792322"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57272"
                           xFract="0.28773842"
                           y3="1.48907"
                           yFract="0.28773866"
                           z3="8.66247"
                           zFract="0.34538918"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21422"
                           xFract="0.13580101"
                           y3="0.70278"
                           yFract="0.13580085"
                           z3="6.1655"
                           zFract="0.24788983"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.0895"
                           xFract="0.29542347"
                           y3="4.04953"
                           yFract="0.78250608"
                           z3="8.99136"
                           zFract="0.35132947"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.4855"
                           xFract="0.94903622"
                           y3="4.91134"
                           yFract="0.9490369"
                           z3="10.01425"
                           zFract="0.38088733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69191"
                           xFract="0.63659544"
                           y3="3.29443"
                           yFract="0.63659524"
                           z3="6.59556"
                           zFract="0.25051448"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54844"
                           xFract="0.78232341"
                           y3="1.53071"
                           yFract="0.29578491"
                           z3="8.99266"
                           zFract="0.35137992"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.2156"
                           xFract="0.63856644"
                           y3="0.7041"
                           yFract="0.13605592"
                           z3="6.34884"
                           zFract="0.24787396"/>
                     <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="6.99362"
                           xFract="0.78218138"
                           y3="4.04785"
                           yFract="0.78218145"
                           z3="9.17311"
                           zFract="0.3514962"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71043"
                           xFract="0.13605452"
                           y3="3.30464"
                           yFract="0.63856815"
                           z3="6.34884"
                           zFract="0.24787396"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57264"
                           xFract="0.28772983"
                           y3="1.48902"
                           yFract="0.287729"
                           z3="8.66362"
                           zFract="0.34543645"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21399"
                           xFract="0.13577499"
                           y3="0.70265"
                           yFract="0.13577573"
                           z3="6.16435"
                           zFract="0.2478436"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09112"
                           xFract="0.29578538"
                           y3="4.04859"
                           yFract="0.78232444"
                           z3="8.99266"
                           zFract="0.3513799"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48534"
                           xFract="0.94901807"
                           y3="4.91125"
                           yFract="0.94901951"
                           z3="10.01487"
                           zFract="0.3809132"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69204"
                           xFract="0.63660952"
                           y3="3.29451"
                           yFract="0.63661069"
                           z3="6.5922"
                           zFract="0.25037673"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54842"
                           xFract="0.78195911"
                           y3="1.53446"
                           yFract="0.29650954"
                           z3="8.99528"
                           zFract="0.35148161"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21675"
                           xFract="0.63881014"
                           y3="0.70357"
                           yFract="0.13595351"
                           z3="6.34646"
                           zFract="0.2477746"/>
                     <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="6.99008"
                           xFract="0.78178556"
                           y3="4.0458"
                           yFract="0.78178532"
                           z3="9.17517"
                           zFract="0.3515922"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71055"
                           xFract="0.1359543"
                           y3="3.30589"
                           yFract="0.6388097"
                           z3="6.34646"
                           zFract="0.24777459"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57247"
                           xFract="0.28771097"
                           y3="1.48892"
                           yFract="0.28770967"
                           z3="8.66591"
                           zFract="0.34553059"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21354"
                           xFract="0.13572461"
                           y3="0.70239"
                           yFract="0.13572549"
                           z3="6.16205"
                           zFract="0.24775111"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09435"
                           xFract="0.2965085"
                           y3="4.0467"
                           yFract="0.78195923"
                           z3="8.99528"
                           zFract="0.35148162"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48502"
                           xFract="0.94898274"
                           y3="4.91106"
                           yFract="0.9489828"
                           z3="10.01611"
                           zFract="0.38096494"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.6921"
                           xFract="0.63661669"
                           y3="3.29454"
                           yFract="0.63661649"
                           z3="6.59062"
                           zFract="0.25031198"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.5484"
                           xFract="0.78178635"
                           y3="1.53622"
                           yFract="0.29684963"
                           z3="8.9965"
                           zFract="0.35152896"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21729"
                           xFract="0.63892468"
                           y3="0.70332"
                           yFract="0.1359052"
                           z3="6.34535"
                           zFract="0.24772825"/>
                     <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="6.98841"
                           xFract="0.78159911"
                           y3="4.04483"
                           yFract="0.78159788"
                           z3="9.17614"
                           zFract="0.35163742"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7106"
                           xFract="0.13590589"
                           y3="3.30648"
                           yFract="0.6389237"
                           z3="6.34535"
                           zFract="0.24772826"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57239"
                           xFract="0.28770142"
                           y3="1.48888"
                           yFract="0.28770194"
                           z3="8.66699"
                           zFract="0.34557498"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21333"
                           xFract="0.13570194"
                           y3="0.70226"
                           yFract="0.13570037"
                           z3="6.16098"
                           zFract="0.2477081"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09587"
                           xFract="0.29684885"
                           y3="4.04581"
                           yFract="0.78178725"
                           z3="8.9965"
                           zFract="0.35152896"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48487"
                           xFract="0.94896531"
                           y3="4.91098"
                           yFract="0.94896734"
                           z3="10.01669"
                           zFract="0.38098913"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69202"
                           xFract="0.6366081"
                           y3="3.29449"
                           yFract="0.63660683"
                           z3="6.58901"
                           zFract="0.25024646"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54837"
                           xFract="0.78181501"
                           y3="1.53587"
                           yFract="0.296782"
                           z3="8.99786"
                           zFract="0.35158512"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.2173"
                           xFract="0.63892732"
                           y3="0.70331"
                           yFract="0.13590327"
                           z3="6.34521"
                           zFract="0.24772252"/>
                     <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="6.98875"
                           xFract="0.78163683"
                           y3="4.04503"
                           yFract="0.78163653"
                           z3="9.17728"
                           zFract="0.35168286"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71059"
                           xFract="0.13590229"
                           y3="3.3065"
                           yFract="0.63892757"
                           z3="6.34521"
                           zFract="0.24772253"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57241"
                           xFract="0.28770381"
                           y3="1.48889"
                           yFract="0.28770388"
                           z3="8.66745"
                           zFract="0.34559372"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21348"
                           xFract="0.13571841"
                           y3="0.70235"
                           yFract="0.13571776"
                           z3="6.16089"
                           zFract="0.24770392"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09555"
                           xFract="0.29678176"
                           y3="4.04595"
                           yFract="0.7818143"
                           z3="8.99786"
                           zFract="0.35158513"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48474"
                           xFract="0.94895123"
                           y3="4.9109"
                           yFract="0.94895188"
                           z3="10.01646"
                           zFract="0.38098018"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69175"
                           xFract="0.6365773"
                           y3="3.29434"
                           yFract="0.63657784"
                           z3="6.58416"
                           zFract="0.25004916"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54827"
                           xFract="0.78189836"
                           y3="1.53483"
                           yFract="0.29658104"
                           z3="9.00192"
                           zFract="0.35175278"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21734"
                           xFract="0.6389398"
                           y3="0.70325"
                           yFract="0.13589167"
                           z3="6.34478"
                           zFract="0.24770494"/>
                     <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="6.98978"
                           xFract="0.78175166"
                           y3="4.04563"
                           yFract="0.78175247"
                           z3="9.18069"
                           zFract="0.35181876"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71056"
                           xFract="0.13589149"
                           y3="3.30656"
                           yFract="0.63893916"
                           z3="6.34478"
                           zFract="0.24770495"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57248"
                           xFract="0.28771168"
                           y3="1.48893"
                           yFract="0.28771161"
                           z3="8.66881"
                           zFract="0.34564906"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21393"
                           xFract="0.13576782"
                           y3="0.70262"
                           yFract="0.13576993"
                           z3="6.16065"
                           zFract="0.2476926"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.0946"
                           xFract="0.29658119"
                           y3="4.04638"
                           yFract="0.78189739"
                           z3="9.00192"
                           zFract="0.35175279"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48436"
                           xFract="0.94890874"
                           y3="4.91068"
                           yFract="0.94890937"
                           z3="10.01577"
                           zFract="0.38095325"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69172"
                           xFract="0.63657419"
                           y3="3.29432"
                           yFract="0.63657398"
                           z3="6.58365"
                           zFract="0.25002843"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54826"
                           xFract="0.78190727"
                           y3="1.53472"
                           yFract="0.29655978"
                           z3="9.00234"
                           zFract="0.35177013"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21735"
                           xFract="0.63894147"
                           y3="0.70325"
                           yFract="0.13589167"
                           z3="6.34474"
                           zFract="0.24770328"/>
                     <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="6.98989"
                           xFract="0.78176431"
                           y3="4.04569"
                           yFract="0.78176406"
                           z3="9.18105"
                           zFract="0.35183311"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71056"
                           xFract="0.13589053"
                           y3="3.30657"
                           yFract="0.63894109"
                           z3="6.34474"
                           zFract="0.2477033"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57249"
                           xFract="0.2877124"
                           y3="1.48894"
                           yFract="0.28771354"
                           z3="8.66895"
                           zFract="0.34565474"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21398"
                           xFract="0.13577427"
                           y3="0.70264"
                           yFract="0.1357738"
                           z3="6.16062"
                           zFract="0.24769122"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.0945"
                           xFract="0.29655963"
                           y3="4.04643"
                           yFract="0.78190706"
                           z3="9.00234"
                           zFract="0.35177013"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48431"
                           xFract="0.94890325"
                           y3="4.91065"
                           yFract="0.94890357"
                           z3="10.0157"
                           zFract="0.38095056"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69137"
                           xFract="0.6365348"
                           y3="3.29412"
                           yFract="0.63653533"
                           z3="6.5834"
                           zFract="0.25001937"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54825"
                           xFract="0.78185939"
                           y3="1.5352"
                           yFract="0.29665253"
                           z3="9.00346"
                           zFract="0.35181522"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21717"
                           xFract="0.63890554"
                           y3="0.70331"
                           yFract="0.13590327"
                           z3="6.34575"
                           zFract="0.24774491"/>
                     <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="6.98987"
                           xFract="0.78176192"
                           y3="4.04568"
                           yFract="0.78176213"
                           z3="9.18197"
                           zFract="0.35187077"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71053"
                           xFract="0.13590283"
                           y3="3.30639"
                           yFract="0.63890631"
                           z3="6.34575"
                           zFract="0.24774491"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57249"
                           xFract="0.2877124"
                           y3="1.48894"
                           yFract="0.28771354"
                           z3="8.66886"
                           zFract="0.34565106"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21426"
                           xFract="0.13580579"
                           y3="0.7028"
                           yFract="0.13580472"
                           z3="6.16157"
                           zFract="0.24772911"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09491"
                           xFract="0.29665239"
                           y3="4.04618"
                           yFract="0.78185875"
                           z3="9.00346"
                           zFract="0.35181524"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.4841"
                           xFract="0.94887961"
                           y3="4.91053"
                           yFract="0.94888038"
                           z3="10.01574"
                           zFract="0.38095289"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69036"
                           xFract="0.63642236"
                           y3="3.29353"
                           yFract="0.63642133"
                           z3="6.58269"
                           zFract="0.24999374"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54823"
                           xFract="0.78172225"
                           y3="1.53659"
                           yFract="0.29692113"
                           z3="9.00665"
                           zFract="0.35194362"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21666"
                           xFract="0.6388018"
                           y3="0.7035"
                           yFract="0.13593998"
                           z3="6.34866"
                           zFract="0.24786483"/>
                     <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="6.98982"
                           xFract="0.78175643"
                           y3="4.04565"
                           yFract="0.78175633"
                           z3="9.18464"
                           zFract="0.35198004"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71044"
                           xFract="0.13593972"
                           y3="3.30585"
                           yFract="0.63880197"
                           z3="6.34866"
                           zFract="0.24786483"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5725"
                           xFract="0.28771407"
                           y3="1.48894"
                           yFract="0.28771354"
                           z3="8.66862"
                           zFract="0.34564123"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21506"
                           xFract="0.13589459"
                           y3="0.70327"
                           yFract="0.13589554"
                           z3="6.16431"
                           zFract="0.24783839"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09611"
                           xFract="0.29692179"
                           y3="4.04547"
                           yFract="0.78172155"
                           z3="9.00665"
                           zFract="0.35194362"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48349"
                           xFract="0.94881109"
                           y3="4.91018"
                           yFract="0.94881275"
                           z3="10.01583"
                           zFract="0.3809586"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68833"
                           xFract="0.63619485"
                           y3="3.29236"
                           yFract="0.63619524"
                           z3="6.58126"
                           zFract="0.24994208"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54818"
                           xFract="0.78144628"
                           y3="1.53937"
                           yFract="0.29745832"
                           z3="9.01305"
                           zFract="0.35220124"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21564"
                           xFract="0.63859528"
                           y3="0.70387"
                           yFract="0.13601148"
                           z3="6.35448"
                           zFract="0.24810467"/>
                     <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="6.98972"
                           xFract="0.78174545"
                           y3="4.04559"
                           yFract="0.78174474"
                           z3="9.18996"
                           zFract="0.35219778"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71025"
                           xFract="0.13601088"
                           y3="3.30478"
                           yFract="0.63859521"
                           z3="6.35448"
                           zFract="0.24810468"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57251"
                           xFract="0.28771479"
                           y3="1.48895"
                           yFract="0.28771547"
                           z3="8.66812"
                           zFract="0.34562076"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21665"
                           xFract="0.13607245"
                           y3="0.70419"
                           yFract="0.13607331"
                           z3="6.16977"
                           zFract="0.2480562"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09849"
                           xFract="0.29745725"
                           y3="4.04405"
                           yFract="0.78144716"
                           z3="9.01305"
                           zFract="0.35220125"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48228"
                           xFract="0.94867669"
                           y3="4.90947"
                           yFract="0.94867556"
                           z3="10.01603"
                           zFract="0.38097083"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68969"
                           xFract="0.63634668"
                           y3="3.29315"
                           yFract="0.6363479"
                           z3="6.58222"
                           zFract="0.24997676"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54821"
                           xFract="0.78163131"
                           y3="1.5375"
                           yFract="0.29709697"
                           z3="9.00874"
                           zFract="0.35202775"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21633"
                           xFract="0.63873495"
                           y3="0.70362"
                           yFract="0.13596317"
                           z3="6.35056"
                           zFract="0.24794312"/>
                     <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="6.98979"
                           xFract="0.78175333"
                           y3="4.04563"
                           yFract="0.78175247"
                           z3="9.18638"
                           zFract="0.35205125"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71038"
                           xFract="0.13596336"
                           y3="3.3055"
                           yFract="0.63873433"
                           z3="6.35056"
                           zFract="0.24794312"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5725"
                           xFract="0.28771407"
                           y3="1.48894"
                           yFract="0.28771354"
                           z3="8.66845"
                           zFract="0.34563428"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21558"
                           xFract="0.13595284"
                           y3="0.70357"
                           yFract="0.13595351"
                           z3="6.16609"
                           zFract="0.24790939"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09688"
                           xFract="0.29709605"
                           y3="4.0450"
                           yFract="0.78163073"
                           z3="9.00874"
                           zFract="0.35202778"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.4831"
                           xFract="0.94876788"
                           y3="4.90995"
                           yFract="0.94876831"
                           z3="10.0159"
                           zFract="0.38096277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.68984"
                           xFract="0.63636411"
                           y3="3.29323"
                           yFract="0.63636336"
                           z3="6.58317"
                           zFract="0.25001509"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54828"
                           xFract="0.78157566"
                           y3="1.5382"
                           yFract="0.29723223"
                           z3="9.01095"
                           zFract="0.35211687"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21696"
                           xFract="0.6389204"
                           y3="0.70279"
                           yFract="0.13580278"
                           z3="6.35152"
                           zFract="0.24798197"/>
                     <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="6.98962"
                           xFract="0.78173351"
                           y3="4.04554"
                           yFract="0.78173508"
                           z3="9.1878"
                           zFract="0.35210983"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70998"
                           xFract="0.13580393"
                           y3="3.30646"
                           yFract="0.63891984"
                           z3="6.35152"
                           zFract="0.24798196"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.57238"
                           xFract="0.2877007"
                           y3="1.48887"
                           yFract="0.28770001"
                           z3="8.66946"
                           zFract="0.34567596"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21493"
                           xFract="0.13588051"
                           y3="0.70319"
                           yFract="0.13588008"
                           z3="6.16712"
                           zFract="0.24795366"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09753"
                           xFract="0.29723287"
                           y3="4.04471"
                           yFract="0.78157469"
                           z3="9.01095"
                           zFract="0.35211688"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48291"
                           xFract="0.94874664"
                           y3="4.90984"
                           yFract="0.94874705"
                           z3="10.01606"
                           zFract="0.38096994"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="5.69004"
                           xFract="0.63638607"
                           y3="3.29335"
                           yFract="0.63638654"
                           z3="6.58449"
                           zFract="0.25006836"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="5.54837"
                           xFract="0.78149448"
                           y3="1.5392"
                           yFract="0.29742547"
                           z3="9.01405"
                           zFract="0.35224188"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="4.21785"
                           xFract="0.63918118"
                           y3="0.70163"
                           yFract="0.13557863"
                           z3="6.35288"
                           zFract="0.248037"/>
                     <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="6.98939"
                           xFract="0.78170845"
                           y3="4.0454"
                           yFract="0.78170802"
                           z3="9.18979"
                           zFract="0.35219193"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70942"
                           xFract="0.13558016"
                           y3="3.30781"
                           yFract="0.6391807"
                           z3="6.35288"
                           zFract="0.24803699"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5722"
                           xFract="0.28768017"
                           y3="1.48877"
                           yFract="0.28768069"
                           z3="8.67087"
                           zFract="0.34573417"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="1.21403"
                           xFract="0.13577976"
                           y3="0.70267"
                           yFract="0.1357796"
                           z3="6.16856"
                           zFract="0.24801551"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="4.09844"
                           xFract="0.29742481"
                           y3="4.0443"
                           yFract="0.78149547"
                           z3="9.01405"
                           zFract="0.35224187"/>
                     <atom elementType="H"
                           id="a17"
                           x3="8.48266"
                           xFract="0.94871919"
                           y3="4.90969"
                           yFract="0.94871807"
                           z3="10.01629"
                           zFract="0.38098018"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a16" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                  </bondArray>
                  <formula concise="HAu16">
                     <atomArray count="1 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="17">0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="17">0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="17">-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="17">0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-31.58149645</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-31.58167968</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-31.58155753</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.5290</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3375682E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798"
                        xFract="0.3364193"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.46949"
                        zFract="0.05000608"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="5.69004"
                        xFract="0.63638607"
                        y3="3.29335"
                        yFract="0.63638654"
                        z3="6.58449"
                        zFract="0.25006836"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="8.81974"
                        xFract="0.98641789"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.39149"
                        zFract="0.15000608"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47857"
                        xFract="0.83641971"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.83474"
                        zFract="0.05000607"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="5.54837"
                        xFract="0.78149448"
                        y3="1.5392"
                        yFract="0.29742547"
                        z3="9.01405"
                        zFract="0.35224188"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.21785"
                        xFract="0.63918118"
                        y3="0.70163"
                        yFract="0.13557863"
                        z3="6.35288"
                        zFract="0.248037"/>
                  <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="6.98939"
                        xFract="0.78170845"
                        y3="4.0454"
                        yFract="0.78170802"
                        z3="9.18979"
                        zFract="0.35219193"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="5.9921"
                        xFract="0.83641981"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.70942"
                        xFract="0.13558016"
                        y3="3.30781"
                        yFract="0.6391807"
                        z3="6.35288"
                        zFract="0.24803699"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="5.83563"
                        xFract="0.48641906"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.20886"
                        zFract="0.15000586"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="4.49445"
                        xFract="0.33641921"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.5722"
                        xFract="0.28768017"
                        y3="1.48877"
                        yFract="0.28768069"
                        z3="8.67087"
                        zFract="0.34573417"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="1.21403"
                        xFract="0.13577976"
                        y3="0.70267"
                        yFract="0.1357796"
                        z3="6.16856"
                        zFract="0.24801551"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="4.34916"
                        xFract="0.48641916"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.02624"
                        zFract="0.15000606"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="4.09844"
                        xFract="0.29742481"
                        y3="4.0443"
                        yFract="0.78149547"
                        z3="9.01405"
                        zFract="0.35224187"/>
                  <atom elementType="H"
                        id="a17"
                        x3="8.48266"
                        xFract="0.94871919"
                        y3="4.90969"
                        yFract="0.94871807"
                        z3="10.01629"
                        zFract="0.38098018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
               </bondArray>
               <formula concise="HAu16">
                  <atomArray count="1 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
