<?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">2025-04-09T09:49:43.000</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">180.7200</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">-15.9358 -14.4279 -14.2767 -14.2687 -14.2687 -13.2395 -12.6659 -12.4862 -12.4862 -12.4856 -12.4236 -12.4236 -12.4226 -12.1627 -12.1627 -12.1616 -11.9681 -11.9681 -11.9663 -11.7479 -11.7479 -11.7464 -11.2547 -11.2540 -11.1401 -11.1401 -11.1387 -11.0925 -10.7290 -10.7288 -10.7288 -10.6957 -10.5765 -10.5744 -10.5744 -10.5703 -10.5702 -10.5299 -10.5293 -10.3702 -10.2021 -10.2021 -10.2009 -10.1945 -10.1944 -10.1392 -10.1381 -10.1381 -10.0713 -10.0713 -10.0694 -9.8259 -9.8213 -9.3874 -9.3864 -9.3354 -9.3352 -9.3352 -9.1293 -9.1293 -9.1278 -9.1112 -9.1107 -9.1107 -9.0309 -9.0309 -8.9949 -8.8272 -8.8272 -8.8258 -8.6479 -8.6478 -8.6478 -8.5662 -8.5660 -8.4109 -8.4107 -8.4107 -8.3030 -8.3030 -8.3030 -8.0844 -8.0844 -8.0844 -7.8791 -7.8791 -7.8759 -6.8370 -6.0198 -6.0198 -6.0168 -5.4702 -5.4702 -5.4695 -4.9946 -4.9937 -4.9937 -4.7426 -4.7279 -4.7279 -4.0895 -3.8528 -3.2739 -3.2736 -3.2736 -2.5785 -2.4888 -2.4867 -2.4867 -2.2216 -1.4994 -1.4994 -1.4939 -0.9222 -0.1366 0.1242 0.1328 0.1328 0.8301 0.8301 -15.8062 -14.2910 -14.2592 -14.2086 -14.2012 -13.1105 -12.5420 -12.4712 -12.4030 -12.4023 -12.3896 -12.3406 -12.3397 -12.1174 -12.0842 -12.0835 -11.9231 -11.9071 -11.9051 -11.7214 -11.6667 -11.6658 -11.3625 -11.1698 -11.1309 -11.1297 -11.1295 -11.0909 -10.7829 -10.7716 -10.7706 -10.7146 -10.6179 -10.5645 -10.5626 -10.5497 -10.5472 -10.4917 -10.4659 -10.4651 -10.4622 -10.4470 -10.3358 -10.2147 -10.2140 -10.2136 -10.1566 -10.1229 -10.1206 -9.9715 -9.9696 -9.8631 -9.8414 -9.5408 -9.5405 -9.5235 -9.4065 -9.3666 -9.3665 -9.3519 -9.3174 -9.2873 -9.2201 -9.0542 -9.0541 -9.0289 -8.9510 -8.8183 -8.7680 -8.7673 -8.7038 -8.7035 -8.6784 -8.6166 -8.6165 -8.5614 -8.5119 -8.4427 -8.4424 -8.3998 -8.3348 -8.3317 -8.2547 -8.2546 -8.1980 -7.7672 -7.7649 -7.2849 -6.4608 -6.2806 -6.2772 -6.2763 -5.4358 -5.4358 -4.6764 -4.6685 -4.5235 -4.2491 -4.2454 -3.9834 -3.8146 -3.7373 -3.0443 -3.0428 -3.0224 -2.5168 -2.5156 -2.4663 -2.1369 -1.9442 -0.9793 -0.9765 -0.8177 -0.7564 -0.4638 -0.2022 -0.2003 -0.0260 0.1233 0.6104 -15.4413 -14.2803 -14.0351 -14.0294 -13.9037 -12.7635 -12.5218 -12.2846 -12.2103 -12.1904 -12.1898 -12.1181 -12.1175 -12.0146 -11.8560 -11.8559 -11.7886 -11.7705 -11.7689 -11.6734 -11.6012 -11.4308 -11.4304 -11.1501 -11.1495 -11.1435 -11.1333 -11.0042 -11.0037 -10.9932 -10.9272 -10.7887 -10.7282 -10.7257 -10.7199 -10.6566 -10.5389 -10.5311 -10.5034 -10.5031 -10.4829 -10.3615 -10.3597 -10.3595 -10.3364 -10.2637 -10.2469 -10.1479 -10.1467 -10.1172 -10.0747 -9.9851 -9.8822 -9.8816 -9.8213 -9.8127 -9.6442 -9.6038 -9.4947 -9.4945 -9.4233 -9.3469 -9.3220 -9.2775 -9.2773 -9.1837 -9.1808 -9.1807 -9.0311 -9.0157 -8.9414 -8.9413 -8.8740 -8.8696 -8.8147 -8.8146 -8.7617 -8.6379 -8.6378 -8.5956 -8.5798 -8.5501 -8.4419 -8.3425 -8.3424 -7.6564 -7.6095 -7.6085 -7.4504 -6.4476 -6.4475 -5.6582 -5.4088 -5.4073 -5.3198 -4.1731 -4.1655 -3.6702 -3.3869 -3.2900 -3.2868 -3.0525 -2.8560 -2.8554 -2.1354 -1.9066 -1.8671 -1.6593 -1.6572 -1.4812 -0.9879 -0.6869 -0.6848 -0.5095 -0.4222 -0.1613 -0.1591 0.0923 0.2807 0.3019 -14.9318 -14.4799 -13.8653 -13.8630 -13.3545 -12.8252 -12.3731 -12.2194 -11.9767 -11.9764 -11.9260 -11.8882 -11.8850 -11.8845 -11.7425 -11.6897 -11.6896 -11.6650 -11.5478 -11.5043 -11.5034 -11.3742 -11.3736 -11.2991 -11.1873 -11.1842 -11.1835 -11.1212 -11.0519 -11.0519 -10.9825 -10.9402 -10.8566 -10.8556 -10.7412 -10.6644 -10.6644 -10.6531 -10.5755 -10.5503 -10.5503 -10.5224 -10.4881 -10.4093 -10.3199 -10.2471 -10.1871 -10.1871 -10.1197 -10.0676 -10.0548 -10.0378 -10.0376 -9.9986 -9.9896 -9.8713 -9.7967 -9.7906 -9.7905 -9.7435 -9.6475 -9.6473 -9.5843 -9.5304 -9.5057 -9.4615 -9.4615 -9.4127 -9.3166 -9.2818 -9.2818 -9.2510 -9.1795 -9.0628 -9.0319 -8.9138 -8.8837 -8.8837 -8.6186 -8.6186 -8.5619 -8.5368 -8.5193 -8.3348 -8.3348 -8.1399 -7.5272 -7.5270 -6.9531 -6.4779 -6.4778 -6.2058 -5.4165 -5.4158 -4.7157 -3.8013 -3.7968 -3.7471 -3.1560 -2.9285 -2.9236 -2.8002 -2.4325 -2.0364 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                     <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.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2167"
                           xFract="0.13607794"
                           y3="0.70422"
                           yFract="0.13607911"
                           z3="6.20072"
                           zFract="0.24932075"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70317"
                           xFract="0.13607784"
                           y3="3.29176"
                           yFract="0.6360793"
                           z3="6.38334"
                           zFract="0.24932055"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20082"
                           xFract="0.63607844"
                           y3="0.70422"
                           yFract="0.13607911"
                           z3="6.38334"
                           zFract="0.24932054"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68729"
                           xFract="0.63607834"
                           y3="3.29176"
                           yFract="0.6360793"
                           z3="6.56597"
                           zFract="0.24932074"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55834"
                           xFract="0.28612984"
                           y3="1.48075"
                           yFract="0.28613095"
                           z3="8.87308"
                           zFract="0.35404344"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04481"
                           xFract="0.28613071"
                           y3="4.06828"
                           yFract="0.78612921"
                           z3="9.05571"
                           zFract="0.35404365"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54246"
                           xFract="0.78613034"
                           y3="1.48075"
                           yFract="0.28613095"
                           z3="9.05571"
                           zFract="0.35404363"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02893"
                           xFract="0.78613121"
                           y3="4.06828"
                           yFract="0.78612921"
                           z3="9.23833"
                           zFract="0.35404344"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00234"
                           xFract="0.4476304"
                           y3="2.31652"
                           yFract="0.44762997"
                           z3="9.79125"
                           zFract="0.38674214"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48881"
                           xFract="0.4476303"
                           y3="4.90406"
                           yFract="0.94763016"
                           z3="9.97387"
                           zFract="0.38674193"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98646"
                           xFract="0.9476309"
                           y3="2.31652"
                           yFract="0.44762997"
                           z3="9.97387"
                           zFract="0.38674193"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47293"
                           xFract="0.9476308"
                           y3="4.90406"
                           yFract="0.94763016"
                           z3="10.1565"
                           zFract="0.38674213"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21661"
                           xFract="0.13606767"
                           y3="0.70417"
                           yFract="0.13606945"
                           z3="6.20209"
                           zFract="0.24937703"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70308"
                           xFract="0.13606854"
                           y3="3.2917"
                           yFract="0.63606771"
                           z3="6.38471"
                           zFract="0.24937684"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20073"
                           xFract="0.63606817"
                           y3="0.70417"
                           yFract="0.13606945"
                           z3="6.38471"
                           zFract="0.24937682"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.6872"
                           xFract="0.63606904"
                           y3="3.2917"
                           yFract="0.63606771"
                           z3="6.56734"
                           zFract="0.24937704"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55849"
                           xFract="0.28614727"
                           y3="1.48083"
                           yFract="0.28614641"
                           z3="8.87098"
                           zFract="0.35395713"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04496"
                           xFract="0.28614718"
                           y3="4.06837"
                           yFract="0.7861466"
                           z3="9.0536"
                           zFract="0.35395693"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.5426"
                           xFract="0.7861461"
                           y3="1.48083"
                           yFract="0.28614641"
                           z3="9.0536"
                           zFract="0.35395694"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02907"
                           xFract="0.786146"
                           y3="4.06837"
                           yFract="0.7861466"
                           z3="9.23623"
                           zFract="0.35395715"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00224"
                           xFract="0.44761942"
                           y3="2.31646"
                           yFract="0.44761837"
                           z3="9.79321"
                           zFract="0.38682257"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48871"
                           xFract="0.44761932"
                           y3="4.9040"
                           yFract="0.94761857"
                           z3="9.97584"
                           zFract="0.38682277"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98636"
                           xFract="0.94761992"
                           y3="2.31646"
                           yFract="0.44761837"
                           z3="9.97584"
                           zFract="0.38682276"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47283"
                           xFract="0.94761982"
                           y3="4.9040"
                           yFract="0.94761857"
                           z3="10.15846"
                           zFract="0.38682256"/>
                  </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="1.21644"
                           xFract="0.13604977"
                           y3="0.70406"
                           yFract="0.13604819"
                           z3="6.20482"
                           zFract="0.24948917"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70291"
                           xFract="0.13604968"
                           y3="3.2916"
                           yFract="0.63604838"
                           z3="6.38745"
                           zFract="0.24948938"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20055"
                           xFract="0.6360486"
                           y3="0.70406"
                           yFract="0.13604819"
                           z3="6.38745"
                           zFract="0.2494894"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68702"
                           xFract="0.63604851"
                           y3="3.2916"
                           yFract="0.63604838"
                           z3="6.57007"
                           zFract="0.24948919"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55879"
                           xFract="0.28618118"
                           y3="1.4810"
                           yFract="0.28617926"
                           z3="8.86677"
                           zFract="0.3537841"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04526"
                           xFract="0.28618108"
                           y3="4.06854"
                           yFract="0.78617945"
                           z3="9.04939"
                           zFract="0.35378389"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.5429"
                           xFract="0.78618"
                           y3="1.4810"
                           yFract="0.28617926"
                           z3="9.04939"
                           zFract="0.35378391"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02937"
                           xFract="0.78617991"
                           y3="4.06854"
                           yFract="0.78617945"
                           z3="9.23202"
                           zFract="0.35378412"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00204"
                           xFract="0.4475965"
                           y3="2.31635"
                           yFract="0.44759712"
                           z3="9.79714"
                           zFract="0.38698382"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48851"
                           xFract="0.4475964"
                           y3="4.90389"
                           yFract="0.94759731"
                           z3="9.97977"
                           zFract="0.38698402"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98616"
                           xFract="0.947597"
                           y3="2.31635"
                           yFract="0.44759712"
                           z3="9.97977"
                           zFract="0.38698402"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47263"
                           xFract="0.9475969"
                           y3="4.90389"
                           yFract="0.94759731"
                           z3="10.16239"
                           zFract="0.38698381"/>
                  </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="1.21608"
                           xFract="0.13600871"
                           y3="0.70386"
                           yFract="0.13600954"
                           z3="6.21029"
                           zFract="0.24971389"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70255"
                           xFract="0.13600861"
                           y3="3.2914"
                           yFract="0.63600974"
                           z3="6.39291"
                           zFract="0.24971368"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2002"
                           xFract="0.63600921"
                           y3="0.70386"
                           yFract="0.13600954"
                           z3="6.39291"
                           zFract="0.24971368"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68667"
                           xFract="0.63600911"
                           y3="3.2914"
                           yFract="0.63600974"
                           z3="6.57554"
                           zFract="0.24971388"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55938"
                           xFract="0.28624634"
                           y3="1.48135"
                           yFract="0.28624689"
                           z3="8.85835"
                           zFract="0.35343805"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04585"
                           xFract="0.28624625"
                           y3="4.06889"
                           yFract="0.78624709"
                           z3="9.04097"
                           zFract="0.35343784"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.5435"
                           xFract="0.78624685"
                           y3="1.48135"
                           yFract="0.28624689"
                           z3="9.04097"
                           zFract="0.35343784"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02997"
                           xFract="0.78624675"
                           y3="4.06889"
                           yFract="0.78624709"
                           z3="9.2236"
                           zFract="0.35343804"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00164"
                           xFract="0.44755161"
                           y3="2.31612"
                           yFract="0.44755267"
                           z3="9.8050"
                           zFract="0.38730634"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48811"
                           xFract="0.44755248"
                           y3="4.90365"
                           yFract="0.94755094"
                           z3="9.98762"
                           zFract="0.38730615"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98576"
                           xFract="0.94755212"
                           y3="2.31612"
                           yFract="0.44755267"
                           z3="9.98762"
                           zFract="0.38730613"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47223"
                           xFract="0.94755298"
                           y3="4.90365"
                           yFract="0.94755094"
                           z3="10.17025"
                           zFract="0.38730635"/>
                  </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="1.21623"
                           xFract="0.13602614"
                           y3="0.70394"
                           yFract="0.136025"
                           z3="6.20806"
                           zFract="0.24962227"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7027"
                           xFract="0.13602604"
                           y3="3.29148"
                           yFract="0.6360252"
                           z3="6.39068"
                           zFract="0.24962207"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20034"
                           xFract="0.63602497"
                           y3="0.70394"
                           yFract="0.136025"
                           z3="6.39068"
                           zFract="0.24962208"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68681"
                           xFract="0.63602487"
                           y3="3.29148"
                           yFract="0.6360252"
                           z3="6.57331"
                           zFract="0.24962229"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55914"
                           xFract="0.28621961"
                           y3="1.48121"
                           yFract="0.28621984"
                           z3="8.86178"
                           zFract="0.35357901"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04561"
                           xFract="0.28621951"
                           y3="4.06875"
                           yFract="0.78622003"
                           z3="9.04441"
                           zFract="0.35357922"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54326"
                           xFract="0.78622011"
                           y3="1.48121"
                           yFract="0.28621984"
                           z3="9.04441"
                           zFract="0.35357921"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02973"
                           xFract="0.78622001"
                           y3="4.06875"
                           yFract="0.78622003"
                           z3="9.22703"
                           zFract="0.353579"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.0018"
                           xFract="0.44756976"
                           y3="2.31621"
                           yFract="0.44757007"
                           z3="9.80179"
                           zFract="0.38717464"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48827"
                           xFract="0.44756966"
                           y3="4.90375"
                           yFract="0.94757026"
                           z3="9.98442"
                           zFract="0.38717484"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98592"
                           xFract="0.94757026"
                           y3="2.31621"
                           yFract="0.44757007"
                           z3="9.98442"
                           zFract="0.38717484"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47239"
                           xFract="0.94757016"
                           y3="4.90375"
                           yFract="0.94757026"
                           z3="10.16704"
                           zFract="0.38717463"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21622"
                           xFract="0.13602446"
                           y3="0.70394"
                           yFract="0.136025"
                           z3="6.20814"
                           zFract="0.24962557"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70269"
                           xFract="0.13602437"
                           y3="3.29148"
                           yFract="0.6360252"
                           z3="6.39077"
                           zFract="0.24962577"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20034"
                           xFract="0.63602497"
                           y3="0.70394"
                           yFract="0.136025"
                           z3="6.39077"
                           zFract="0.24962576"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68681"
                           xFract="0.63602487"
                           y3="3.29148"
                           yFract="0.6360252"
                           z3="6.57339"
                           zFract="0.24962556"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55915"
                           xFract="0.28622128"
                           y3="1.48121"
                           yFract="0.28621984"
                           z3="8.86166"
                           zFract="0.35357408"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04562"
                           xFract="0.28622119"
                           y3="4.06875"
                           yFract="0.78622003"
                           z3="9.04428"
                           zFract="0.35357388"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54327"
                           xFract="0.78622178"
                           y3="1.48121"
                           yFract="0.28621984"
                           z3="9.04428"
                           zFract="0.35357387"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02974"
                           xFract="0.78622169"
                           y3="4.06875"
                           yFract="0.78622003"
                           z3="9.22691"
                           zFract="0.35357407"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.0018"
                           xFract="0.44756976"
                           y3="2.31621"
                           yFract="0.44757007"
                           z3="9.80191"
                           zFract="0.38717954"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48827"
                           xFract="0.44756966"
                           y3="4.90375"
                           yFract="0.94757026"
                           z3="9.98454"
                           zFract="0.38717974"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98591"
                           xFract="0.94756859"
                           y3="2.31621"
                           yFract="0.44757007"
                           z3="9.98454"
                           zFract="0.38717976"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47238"
                           xFract="0.94756849"
                           y3="4.90375"
                           yFract="0.94757026"
                           z3="10.16716"
                           zFract="0.38717956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21623"
                           xFract="0.13602614"
                           y3="0.70394"
                           yFract="0.136025"
                           z3="6.20808"
                           zFract="0.24962309"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.7027"
                           xFract="0.13602604"
                           y3="3.29148"
                           yFract="0.6360252"
                           z3="6.39071"
                           zFract="0.24962329"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20034"
                           xFract="0.63602497"
                           y3="0.70394"
                           yFract="0.136025"
                           z3="6.39071"
                           zFract="0.24962331"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68681"
                           xFract="0.63602487"
                           y3="3.29148"
                           yFract="0.6360252"
                           z3="6.57333"
                           zFract="0.2496231"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55914"
                           xFract="0.28621961"
                           y3="1.48121"
                           yFract="0.28621984"
                           z3="8.86175"
                           zFract="0.35357779"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04561"
                           xFract="0.28621951"
                           y3="4.06875"
                           yFract="0.78622003"
                           z3="9.04437"
                           zFract="0.35357758"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54326"
                           xFract="0.78622011"
                           y3="1.48121"
                           yFract="0.28621984"
                           z3="9.04437"
                           zFract="0.35357757"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02973"
                           xFract="0.78622001"
                           y3="4.06875"
                           yFract="0.78622003"
                           z3="9.2270"
                           zFract="0.35357778"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.0018"
                           xFract="0.44756976"
                           y3="2.31621"
                           yFract="0.44757007"
                           z3="9.80183"
                           zFract="0.38717627"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48827"
                           xFract="0.44756966"
                           y3="4.90375"
                           yFract="0.94757026"
                           z3="9.98445"
                           zFract="0.38717607"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98592"
                           xFract="0.94757026"
                           y3="2.31621"
                           yFract="0.44757007"
                           z3="9.98445"
                           zFract="0.38717606"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47239"
                           xFract="0.94757016"
                           y3="4.90375"
                           yFract="0.94757026"
                           z3="10.16708"
                           zFract="0.38717626"/>
                  </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"/>
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                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21655"
                           xFract="0.13606147"
                           y3="0.70413"
                           yFract="0.13606172"
                           z3="6.20798"
                           zFract="0.24961793"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70302"
                           xFract="0.13606137"
                           y3="3.29167"
                           yFract="0.63606191"
                           z3="6.39061"
                           zFract="0.24961813"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20066"
                           xFract="0.63606029"
                           y3="0.70413"
                           yFract="0.13606172"
                           z3="6.39061"
                           zFract="0.24961815"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68713"
                           xFract="0.6360602"
                           y3="3.29167"
                           yFract="0.63606191"
                           z3="6.57323"
                           zFract="0.24961794"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55894"
                           xFract="0.28619765"
                           y3="1.48109"
                           yFract="0.28619665"
                           z3="8.86206"
                           zFract="0.35359113"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04541"
                           xFract="0.28619755"
                           y3="4.06863"
                           yFract="0.78619685"
                           z3="9.04468"
                           zFract="0.35359092"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54306"
                           xFract="0.78619815"
                           y3="1.48109"
                           yFract="0.28619665"
                           z3="9.04468"
                           zFract="0.35359092"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02953"
                           xFract="0.78619805"
                           y3="4.06863"
                           yFract="0.78619685"
                           z3="9.22731"
                           zFract="0.35359112"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00176"
                           xFract="0.44756498"
                           y3="2.31619"
                           yFract="0.4475662"
                           z3="9.80256"
                           zFract="0.38720623"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48823"
                           xFract="0.44756489"
                           y3="4.90373"
                           yFract="0.94756639"
                           z3="9.98518"
                           zFract="0.38720603"/>
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                           id="a19"
                           x3="6.98588"
                           xFract="0.94756548"
                           y3="2.31619"
                           yFract="0.4475662"
                           z3="9.98518"
                           zFract="0.38720602"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47235"
                           xFract="0.94756539"
                           y3="4.90373"
                           yFract="0.94756639"
                           z3="10.16781"
                           zFract="0.38720622"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2175"
                           xFract="0.1361677"
                           y3="0.70468"
                           yFract="0.136168"
                           z3="6.20768"
                           zFract="0.2496025"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70397"
                           xFract="0.13616761"
                           y3="3.29222"
                           yFract="0.63616819"
                           z3="6.3903"
                           zFract="0.24960229"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20162"
                           xFract="0.63616821"
                           y3="0.70468"
                           yFract="0.136168"
                           z3="6.3903"
                           zFract="0.24960228"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68809"
                           xFract="0.63616811"
                           y3="3.29222"
                           yFract="0.63616819"
                           z3="6.57293"
                           zFract="0.24960249"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55834"
                           xFract="0.2861308"
                           y3="1.48074"
                           yFract="0.28612902"
                           z3="8.86299"
                           zFract="0.35363114"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04481"
                           xFract="0.28613071"
                           y3="4.06828"
                           yFract="0.78612921"
                           z3="9.04562"
                           zFract="0.35363134"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54245"
                           xFract="0.78612963"
                           y3="1.48074"
                           yFract="0.28612902"
                           z3="9.04562"
                           zFract="0.35363136"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02892"
                           xFract="0.78612953"
                           y3="4.06828"
                           yFract="0.78612921"
                           z3="9.22824"
                           zFract="0.35363115"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00166"
                           xFract="0.447554"
                           y3="2.31613"
                           yFract="0.44755461"
                           z3="9.80475"
                           zFract="0.38729606"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48813"
                           xFract="0.44755487"
                           y3="4.90366"
                           yFract="0.94755287"
                           z3="9.98738"
                           zFract="0.38729628"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98577"
                           xFract="0.94755283"
                           y3="2.31613"
                           yFract="0.44755461"
                           z3="9.98738"
                           zFract="0.38729628"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47224"
                           xFract="0.94755369"
                           y3="4.90366"
                           yFract="0.94755287"
                           z3="10.1700"
                           zFract="0.38729609"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21942"
                           xFract="0.13638256"
                           y3="0.70579"
                           yFract="0.13638249"
                           z3="6.20707"
                           zFract="0.24957116"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70589"
                           xFract="0.13638247"
                           y3="3.29333"
                           yFract="0.63638268"
                           z3="6.3897"
                           zFract="0.24957136"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20354"
                           xFract="0.63638307"
                           y3="0.70579"
                           yFract="0.13638249"
                           z3="6.3897"
                           zFract="0.24957136"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69001"
                           xFract="0.63638297"
                           y3="3.29333"
                           yFract="0.63638268"
                           z3="6.57232"
                           zFract="0.24957115"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.55713"
                           xFract="0.28599448"
                           y3="1.48005"
                           yFract="0.28599569"
                           z3="8.86486"
                           zFract="0.35371158"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0436"
                           xFract="0.28599438"
                           y3="4.06759"
                           yFract="0.78599588"
                           z3="9.04749"
                           zFract="0.35371178"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54125"
                           xFract="0.78599498"
                           y3="1.48005"
                           yFract="0.28599569"
                           z3="9.04749"
                           zFract="0.35371177"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02772"
                           xFract="0.78599489"
                           y3="4.06759"
                           yFract="0.78599588"
                           z3="9.23011"
                           zFract="0.35371157"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00144"
                           xFract="0.44752965"
                           y3="2.3160"
                           yFract="0.44752949"
                           z3="9.80914"
                           zFract="0.38747619"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48791"
                           xFract="0.44752956"
                           y3="4.90354"
                           yFract="0.94752968"
                           z3="9.99176"
                           zFract="0.38747598"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98556"
                           xFract="0.94753016"
                           y3="2.3160"
                           yFract="0.44752949"
                           z3="9.99176"
                           zFract="0.38747598"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47203"
                           xFract="0.94753006"
                           y3="4.90354"
                           yFract="0.94752968"
                           z3="10.17439"
                           zFract="0.38747618"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4Au16">
                     <atomArray count="4 16" elementType="H Au"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3151.464800000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.21945"
                           xFract="0.13638567"
                           y3="0.70581"
                           yFract="0.13638635"
                           z3="6.20824"
                           zFract="0.24961887"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70592"
                           xFract="0.13638557"
                           y3="3.29335"
                           yFract="0.63638654"
                           z3="6.39086"
                           zFract="0.24961866"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20357"
                           xFract="0.63638617"
                           y3="0.70581"
                           yFract="0.13638635"
                           z3="6.39086"
                           zFract="0.24961866"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69004"
                           xFract="0.63638607"
                           y3="3.29335"
                           yFract="0.63638654"
                           z3="6.57349"
                           zFract="0.24961886"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5569"
                           xFract="0.28596942"
                           y3="1.47991"
                           yFract="0.28596864"
                           z3="8.86666"
                           zFract="0.35378591"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04337"
                           xFract="0.28596932"
                           y3="4.06745"
                           yFract="0.78596883"
                           z3="9.04929"
                           zFract="0.35378611"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54101"
                           xFract="0.78596824"
                           y3="1.47991"
                           yFract="0.28596864"
                           z3="9.04929"
                           zFract="0.35378613"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02748"
                           xFract="0.78596815"
                           y3="4.06745"
                           yFract="0.78596883"
                           z3="9.23191"
                           zFract="0.35378593"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.0014"
                           xFract="0.44752488"
                           y3="2.31598"
                           yFract="0.44752562"
                           z3="9.8104"
                           zFract="0.38752781"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48787"
                           xFract="0.44752478"
                           y3="4.90352"
                           yFract="0.94752582"
                           z3="9.99302"
                           zFract="0.3875276"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.98552"
                           xFract="0.94752538"
                           y3="2.31598"
                           yFract="0.44752562"
                           z3="9.99302"
                           zFract="0.38752759"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47199"
                           xFract="0.94752528"
                           y3="4.90352"
                           yFract="0.94752582"
                           z3="10.17565"
                           zFract="0.3875278"/>
                  </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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21954"
                           xFract="0.13639593"
                           y3="0.70586"
                           yFract="0.13639601"
                           z3="6.21173"
                           zFract="0.24976118"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.70601"
                           xFract="0.13639584"
                           y3="3.2934"
                           yFract="0.63639621"
                           z3="6.39436"
                           zFract="0.24976139"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20365"
                           xFract="0.63639476"
                           y3="0.70586"
                           yFract="0.13639601"
                           z3="6.39436"
                           zFract="0.24976141"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.69012"
                           xFract="0.63639466"
                           y3="3.2934"
                           yFract="0.63639621"
                           z3="6.57698"
                           zFract="0.2497612"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.5562"
                           xFract="0.28589063"
                           y3="1.47951"
                           yFract="0.28589134"
                           z3="8.87207"
                           zFract="0.35400931"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04267"
                           xFract="0.28589054"
                           y3="4.06705"
                           yFract="0.78589154"
                           z3="9.0547"
                           zFract="0.35400951"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.54032"
                           xFract="0.78589113"
                           y3="1.47951"
                           yFract="0.28589134"
                           z3="9.0547"
                           zFract="0.35400951"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.02679"
                           xFract="0.78589104"
                           y3="4.06705"
                           yFract="0.78589154"
                           z3="9.23732"
                           zFract="0.3540093"/>
                     <atom elementType="H"
                           id="a17"
                           x3="4.00128"
                           xFract="0.44751151"
                           y3="2.31591"
                           yFract="0.4475121"
                           z3="9.81418"
                           zFract="0.38768267"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.48775"
                           xFract="0.44751141"
                           y3="4.90345"
                           yFract="0.94751229"
                           z3="9.99681"
                           zFract="0.38768287"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.9854"
                           xFract="0.94751201"
                           y3="2.31591"
                           yFract="0.4475121"
                           z3="9.99681"
                           zFract="0.38768287"/>
                     <atom elementType="H"
                           id="a20"
                           x3="8.47187"
                           xFract="0.94751191"
                           y3="4.90345"
                           yFract="0.94751229"
                           z3="10.17943"
                           zFract="0.38768266"/>
                  </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">-40.97892399</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-40.95059136</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-40.96947978</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.4346</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9899021E-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="1.21954"
                        xFract="0.13639593"
                        y3="0.70586"
                        yFract="0.13639601"
                        z3="6.21173"
                        zFract="0.24976118"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.70601"
                        xFract="0.13639584"
                        y3="3.2934"
                        yFract="0.63639621"
                        z3="6.39436"
                        zFract="0.24976139"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20365"
                        xFract="0.63639476"
                        y3="0.70586"
                        yFract="0.13639601"
                        z3="6.39436"
                        zFract="0.24976141"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69012"
                        xFract="0.63639466"
                        y3="3.2934"
                        yFract="0.63639621"
                        z3="6.57698"
                        zFract="0.2497612"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.5562"
                        xFract="0.28589063"
                        y3="1.47951"
                        yFract="0.28589134"
                        z3="8.87207"
                        zFract="0.35400931"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.04267"
                        xFract="0.28589054"
                        y3="4.06705"
                        yFract="0.78589154"
                        z3="9.0547"
                        zFract="0.35400951"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.54032"
                        xFract="0.78589113"
                        y3="1.47951"
                        yFract="0.28589134"
                        z3="9.0547"
                        zFract="0.35400951"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.02679"
                        xFract="0.78589104"
                        y3="4.06705"
                        yFract="0.78589154"
                        z3="9.23732"
                        zFract="0.3540093"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.00128"
                        xFract="0.44751151"
                        y3="2.31591"
                        yFract="0.4475121"
                        z3="9.81418"
                        zFract="0.38768267"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.48775"
                        xFract="0.44751141"
                        y3="4.90345"
                        yFract="0.94751229"
                        z3="9.99681"
                        zFract="0.38768287"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.9854"
                        xFract="0.94751201"
                        y3="2.31591"
                        yFract="0.4475121"
                        z3="9.99681"
                        zFract="0.38768287"/>
                  <atom elementType="H"
                        id="a20"
                        x3="8.47187"
                        xFract="0.94751191"
                        y3="4.90345"
                        yFract="0.94751229"
                        z3="10.17943"
                        zFract="0.38768266"/>
               </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>
