<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <dummy/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-09T09:48:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">24.47174800415406</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.47174794015642</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="-1.07824608"
                        xFract="0.336419"
                        y3="-0.12939248"
                        yFract="0.336419"
                        z3="17.61868535"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="-2.57030458"
                        xFract="0.336419"
                        y3="-0.12939248"
                        yFract="0.836419"
                        z3="29.76324685"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="-1.07824608"
                        xFract="0.836419"
                        y3="-0.12939248"
                        yFract="0.336419"
                        z3="29.85455935"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="-2.57030458"
                        xFract="0.836419"
                        y3="-0.12939248"
                        yFract="0.836419"
                        z3="41.99912085"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="-1.67451063"
                        xFract="0.486419"
                        y3="-0.38814638"
                        yFract="0.486419"
                        z3="27.3617283"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="-3.16656913"
                        xFract="0.486419"
                        y3="-0.38814638"
                        yFract="0.986419"
                        z3="39.5062898"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="-1.67451063"
                        xFract="0.986419"
                        y3="-0.38814638"
                        yFract="0.486419"
                        z3="39.5976023"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="-3.16656913"
                        xFract="0.986419"
                        y3="-0.38814638"
                        yFract="0.986419"
                        z3="51.7421638"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="-0.77666354"
                        xFract="0.13608167"
                        y3="-0.6450786"
                        yFract="0.13608167"
                        z3="12.69078721"
                        zFract="0.24930198"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="-2.26872204"
                        xFract="0.13608167"
                        y3="-0.6450786"
                        yFract="0.63608167"
                        z3="24.83534871"
                        zFract="0.24930198"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="-0.77666354"
                        xFract="0.63608167"
                        y3="-0.6450786"
                        yFract="0.13608167"
                        z3="24.92666121"
                        zFract="0.24930198"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="-2.26872204"
                        xFract="0.63608167"
                        y3="-0.6450786"
                        yFract="0.63608167"
                        z3="37.07122271"
                        zFract="0.24930198"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="-1.38014688"
                        xFract="0.28612443"
                        y3="-0.91617632"
                        yFract="0.28612443"
                        z3="22.5517862"
                        zFract="0.35407247"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="-2.87220538"
                        xFract="0.28612443"
                        y3="-0.91617632"
                        yFract="0.78612443"
                        z3="34.6963477"
                        zFract="0.35407247"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="-1.38014688"
                        xFract="0.78612443"
                        y3="-0.91617632"
                        yFract="0.28612443"
                        z3="34.7876602"
                        zFract="0.35407247"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="-2.87220538"
                        xFract="0.78612443"
                        y3="-0.91617632"
                        yFract="0.78612443"
                        z3="46.9322217"
                        zFract="0.35407247"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.91063334"
                        xFract="0.44763421"
                        y3="-1.00064056"
                        yFract="0.44763421"
                        z3="31.22000606"
                        zFract="0.38671516"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.40269184"
                        xFract="0.44763421"
                        y3="-1.00064056"
                        yFract="0.94763421"
                        z3="43.36456756"
                        zFract="0.38671516"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.91063334"
                        xFract="0.94763421"
                        y3="-1.00064056"
                        yFract="0.44763421"
                        z3="43.45588006"
                        zFract="0.38671516"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.40269184"
                        xFract="0.94763421"
                        y3="-1.00064056"
                        yFract="0.94763421"
                        z3="55.60044156"
                        zFract="0.38671516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="H4Au16">
                  <atomArray count="4 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">180.3600</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Au 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Au H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">196.966 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 4</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1920">-16.7801 -15.2994 -15.1319 -15.1274 -15.1274 -14.0970 -13.5198 -13.3532 -13.3532 -13.3511 -13.2920 -13.2915 -13.2915 -13.0292 -13.0292 -13.0288 -12.8165 -12.8165 -12.8154 -12.5932 -12.5922 -12.5922 -12.1176 -12.1171 -11.9883 -11.9883 -11.9834 -11.9145 -11.5850 -11.5839 -11.5839 -11.5439 -11.4423 -11.4409 -11.4369 -11.4349 -11.4349 -11.4017 -11.3996 -11.1709 -11.0541 -11.0472 -11.0472 -11.0373 -11.0367 -10.9966 -10.9965 -10.9965 -10.9103 -10.9103 -10.9017 -10.6768 -10.6691 -10.2592 -10.2522 -10.1898 -10.1898 -10.1892 -9.9734 -9.9734 -9.9733 -9.9668 -9.9627 -9.9627 -9.8863 -9.8863 -9.7606 -9.6734 -9.6734 -9.6676 -9.5033 -9.5032 -9.5032 -9.4181 -9.4162 -9.2821 -9.2808 -9.2808 -9.1712 -9.1712 -9.1705 -8.9237 -8.9237 -8.9237 -8.7271 -8.7255 -8.7255 -7.5400 -6.8808 -6.8808 -6.8709 -6.3274 -6.3248 -6.3248 -5.8283 -5.8265 -5.8265 -5.5348 -5.5210 -5.5210 -4.2001 -4.0691 -4.0691 -4.0680 -3.8443 -3.2489 -3.2453 -3.2453 -2.6746 -2.5677 -2.3182 -2.3182 -2.3132 -1.1691 -0.5137 -0.5090 -0.5090 -0.2712 0.4583 0.4584 -16.6501 -15.1626 -15.1163 -15.0628 -15.0586 -13.9681 -13.3961 -13.3419 -13.2690 -13.2670 -13.2541 -13.2091 -13.2086 -12.9819 -12.9526 -12.9522 -12.7732 -12.7565 -12.7555 -12.5652 -12.5118 -12.5105 -12.2225 -12.0328 -11.9794 -11.9758 -11.9752 -11.9208 -11.6315 -11.6288 -11.6279 -11.5710 -11.4826 -11.4189 -11.4183 -11.4101 -11.4048 -11.3627 -11.3366 -11.3206 -11.3201 -11.2813 -11.1801 -11.0588 -11.0559 -11.0555 -10.9988 -10.9795 -10.9663 -10.8235 -10.8188 -10.7051 -10.6911 -10.3941 -10.3937 -10.3723 -10.2743 -10.2180 -10.2175 -10.2077 -10.1567 -10.1274 -10.0816 -9.9059 -9.9047 -9.8846 -9.7945 -9.6476 -9.6181 -9.6162 -9.5584 -9.5583 -9.5365 -9.4785 -9.4776 -9.4125 -9.3809 -9.3028 -9.3020 -9.2655 -9.1828 -9.1311 -9.0990 -9.0988 -9.0376 -8.6124 -8.6118 -8.1409 -7.1772 -7.1370 -7.1338 -7.1026 -6.2713 -6.2702 -5.4800 -5.4723 -5.3197 -5.0877 -5.0831 -4.6218 -4.1056 -3.8478 -3.8270 -3.8270 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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
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                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
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                           xFract="0.83641981"
                           y3="1.74099"
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                           z3="1.65211"
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                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
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                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
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                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
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                           y3="5.1048"
                           yFract="0.98641991"
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                           y3="0.70423"
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                           z3="6.20026"
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                           y3="3.29177"
                           yFract="0.63608123"
                           z3="6.38289"
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                           xFract="0.6360825"
                           y3="0.70423"
                           yFract="0.13608104"
                           z3="6.38289"
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                           y3="3.29177"
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                           z3="6.56551"
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                           y3="1.48072"
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                           z3="8.87379"
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                           xFract="0.28612425"
                           y3="4.06826"
                           yFract="0.78612535"
                           z3="9.05641"
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                           xFract="0.78612485"
                           y3="1.48072"
                           yFract="0.28612516"
                           z3="9.05641"
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                           xFract="0.78612476"
                           y3="4.06826"
                           yFract="0.78612535"
                           z3="9.23904"
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                           yFract="0.94763403"
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                           xFract="0.947634"
                           y3="2.31654"
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                           y3="4.90408"
                           yFract="0.94763403"
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                     <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>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21667"
                           xFract="0.13607484"
                           y3="0.7042"
                           yFract="0.13607524"
                           z3="6.20117"
                           zFract="0.24933925"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70314"
                           xFract="0.13607474"
                           y3="3.29174"
                           yFract="0.63607544"
                           z3="6.38379"
                           zFract="0.24933904"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20079"
                           xFract="0.63607534"
                           y3="0.7042"
                           yFract="0.13607524"
                           z3="6.38379"
                           zFract="0.24933903"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68726"
                           xFract="0.63607524"
                           y3="3.29174"
                           yFract="0.63607544"
                           z3="6.56642"
                           zFract="0.24933924"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55841"
                           xFract="0.28613772"
                           y3="1.48079"
                           yFract="0.28613868"
                           z3="8.87231"
                           zFract="0.35401174"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04488"
                           xFract="0.28613762"
                           y3="4.06833"
                           yFract="0.78613888"
                           z3="9.05493"
                           zFract="0.35401153"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54253"
                           xFract="0.78613822"
                           y3="1.48079"
                           yFract="0.28613868"
                           z3="9.05493"
                           zFract="0.35401153"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.0290"
                           xFract="0.78613813"
                           y3="4.06833"
                           yFract="0.78613888"
                           z3="9.23756"
                           zFract="0.35401173"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00231"
                           xFract="0.44762633"
                           y3="2.31651"
                           yFract="0.44762804"
                           z3="9.7919"
                           zFract="0.38676879"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48878"
                           xFract="0.44762624"
                           y3="4.90405"
                           yFract="0.94762823"
                           z3="9.97452"
                           zFract="0.38676858"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98643"
                           xFract="0.94762684"
                           y3="2.31651"
                           yFract="0.44762804"
                           z3="9.97452"
                           zFract="0.38676858"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.4729"
                           xFract="0.94762674"
                           y3="4.90405"
                           yFract="0.94762823"
                           z3="10.15715"
                           zFract="0.38676878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21658"
                           xFract="0.13606553"
                           y3="0.70414"
                           yFract="0.13606365"
                           z3="6.20253"
                           zFract="0.24939513"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70305"
                           xFract="0.13606544"
                           y3="3.29168"
                           yFract="0.63606384"
                           z3="6.38515"
                           zFract="0.24939493"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20069"
                           xFract="0.63606436"
                           y3="0.70414"
                           yFract="0.13606365"
                           z3="6.38515"
                           zFract="0.24939494"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68716"
                           xFract="0.63606426"
                           y3="3.29168"
                           yFract="0.63606384"
                           z3="6.56778"
                           zFract="0.24939515"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5586"
                           xFract="0.28615897"
                           y3="1.4809"
                           yFract="0.28615994"
                           z3="8.87009"
                           zFract="0.35392039"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04507"
                           xFract="0.28615887"
                           y3="4.06844"
                           yFract="0.78616013"
                           z3="9.05272"
                           zFract="0.35392059"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54272"
                           xFract="0.78615947"
                           y3="1.4809"
                           yFract="0.28615994"
                           z3="9.05272"
                           zFract="0.35392058"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02919"
                           xFract="0.78615937"
                           y3="4.06844"
                           yFract="0.78616013"
                           z3="9.23534"
                           zFract="0.35392038"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00222"
                           xFract="0.44761703"
                           y3="2.31645"
                           yFract="0.44761644"
                           z3="9.79385"
                           zFract="0.38684878"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48869"
                           xFract="0.44761693"
                           y3="4.90399"
                           yFract="0.94761663"
                           z3="9.97648"
                           zFract="0.38684899"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98634"
                           xFract="0.94761753"
                           y3="2.31645"
                           yFract="0.44761644"
                           z3="9.97648"
                           zFract="0.38684898"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47281"
                           xFract="0.94761744"
                           y3="4.90399"
                           yFract="0.94761663"
                           z3="10.1591"
                           zFract="0.38684878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21639"
                           xFract="0.13604332"
                           y3="0.70404"
                           yFract="0.13604433"
                           z3="6.20524"
                           zFract="0.24950649"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70286"
                           xFract="0.13604323"
                           y3="3.29158"
                           yFract="0.63604452"
                           z3="6.38787"
                           zFract="0.24950669"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20051"
                           xFract="0.63604382"
                           y3="0.70404"
                           yFract="0.13604433"
                           z3="6.38787"
                           zFract="0.24950669"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68698"
                           xFract="0.63604373"
                           y3="3.29158"
                           yFract="0.63604452"
                           z3="6.57049"
                           zFract="0.24950648"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55898"
                           xFract="0.28620242"
                           y3="1.48111"
                           yFract="0.28620052"
                           z3="8.86566"
                           zFract="0.35373811"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04545"
                           xFract="0.28620233"
                           y3="4.06865"
                           yFract="0.78620071"
                           z3="9.04829"
                           zFract="0.35373831"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54309"
                           xFract="0.78620125"
                           y3="1.48111"
                           yFract="0.28620052"
                           z3="9.04829"
                           zFract="0.35373833"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02956"
                           xFract="0.78620115"
                           y3="4.06865"
                           yFract="0.78620071"
                           z3="9.23091"
                           zFract="0.35373812"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00204"
                           xFract="0.4475965"
                           y3="2.31635"
                           yFract="0.44759712"
                           z3="9.79776"
                           zFract="0.38700916"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48851"
                           xFract="0.4475964"
                           y3="4.90389"
                           yFract="0.94759731"
                           z3="9.98039"
                           zFract="0.38700936"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98616"
                           xFract="0.947597"
                           y3="2.31635"
                           yFract="0.44759712"
                           z3="9.98039"
                           zFract="0.38700935"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47263"
                           xFract="0.9475969"
                           y3="4.90389"
                           yFract="0.94759731"
                           z3="10.16301"
                           zFract="0.38700915"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21648"
                           xFract="0.13605359"
                           y3="0.70409"
                           yFract="0.13605399"
                           z3="6.20395"
                           zFract="0.24945348"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70295"
                           xFract="0.13605349"
                           y3="3.29163"
                           yFract="0.63605418"
                           z3="6.38657"
                           zFract="0.24945327"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2006"
                           xFract="0.63605409"
                           y3="0.70409"
                           yFract="0.13605399"
                           z3="6.38657"
                           zFract="0.24945327"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68707"
                           xFract="0.636054"
                           y3="3.29163"
                           yFract="0.63605418"
                           z3="6.5692"
                           zFract="0.24945347"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5588"
                           xFract="0.28618189"
                           y3="1.48101"
                           yFract="0.28618119"
                           z3="8.86777"
                           zFract="0.35382492"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04527"
                           xFract="0.28618179"
                           y3="4.06855"
                           yFract="0.78618139"
                           z3="9.0504"
                           zFract="0.35382513"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54291"
                           xFract="0.78618072"
                           y3="1.48101"
                           yFract="0.28618119"
                           z3="9.0504"
                           zFract="0.35382515"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02938"
                           xFract="0.78618062"
                           y3="4.06855"
                           yFract="0.78618139"
                           z3="9.23302"
                           zFract="0.35382494"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00213"
                           xFract="0.44760676"
                           y3="2.3164"
                           yFract="0.44760678"
                           z3="9.7959"
                           zFract="0.38693285"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.4886"
                           xFract="0.44760667"
                           y3="4.90394"
                           yFract="0.94760697"
                           z3="9.97852"
                           zFract="0.38693265"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98624"
                           xFract="0.94760559"
                           y3="2.3164"
                           yFract="0.44760678"
                           z3="9.97852"
                           zFract="0.38693267"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47271"
                           xFract="0.94760549"
                           y3="4.90394"
                           yFract="0.94760697"
                           z3="10.16115"
                           zFract="0.38693287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-38.48103478</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-38.44396213</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-38.46867723</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.2855</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2497446E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798"
                        xFract="0.3364193"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.46949"
                        zFract="0.05000608"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445"
                        xFract="0.33641921"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.9921"
                        xFract="0.83641981"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47857"
                        xFract="0.83641971"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.83474"
                        zFract="0.05000607"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34916"
                        xFract="0.48641916"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.02624"
                        zFract="0.15000606"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83563"
                        xFract="0.48641906"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.20886"
                        zFract="0.15000586"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327"
                        xFract="0.98641798"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.20886"
                        zFract="0.15000588"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974"
                        xFract="0.98641789"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.39149"
                        zFract="0.15000608"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.21648"
                        xFract="0.13605359"
                        y3="0.70409"
                        yFract="0.13605399"
                        z3="6.20395"
                        zFract="0.24945348"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.70295"
                        xFract="0.13605349"
                        y3="3.29163"
                        yFract="0.63605418"
                        z3="6.38657"
                        zFract="0.24945327"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.2006"
                        xFract="0.63605409"
                        y3="0.70409"
                        yFract="0.13605399"
                        z3="6.38657"
                        zFract="0.24945327"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.68707"
                        xFract="0.636054"
                        y3="3.29163"
                        yFract="0.63605418"
                        z3="6.5692"
                        zFract="0.24945347"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.5588"
                        xFract="0.28618189"
                        y3="1.48101"
                        yFract="0.28618119"
                        z3="8.86777"
                        zFract="0.35382492"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.04527"
                        xFract="0.28618179"
                        y3="4.06855"
                        yFract="0.78618139"
                        z3="9.0504"
                        zFract="0.35382513"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.54291"
                        xFract="0.78618072"
                        y3="1.48101"
                        yFract="0.28618119"
                        z3="9.0504"
                        zFract="0.35382515"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.02938"
                        xFract="0.78618062"
                        y3="4.06855"
                        yFract="0.78618139"
                        z3="9.23302"
                        zFract="0.35382494"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.00213"
                        xFract="0.44760676"
                        y3="2.3164"
                        yFract="0.44760678"
                        z3="9.7959"
                        zFract="0.38693285"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.4886"
                        xFract="0.44760667"
                        y3="4.90394"
                        yFract="0.94760697"
                        z3="9.97852"
                        zFract="0.38693265"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.98624"
                        xFract="0.94760559"
                        y3="2.3164"
                        yFract="0.44760678"
                        z3="9.97852"
                        zFract="0.38693267"/>
                  <atom elementType="H"
                        id="a20"
                        x3="8.47271"
                        xFract="0.94760549"
                        y3="4.90394"
                        yFract="0.94760697"
                        z3="10.16115"
                        zFract="0.38693287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H4Au16">
                  <atomArray count="4 16" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
