<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-10-16T00:16:53.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.499384869541027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
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                        zFract="0.0000"/>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.16666667"
                        y3="3.03091131"
                        yFract="0.33333333"
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                        zFract="0.0000"/>
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                        xFract="0.5000"
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                        yFract="0.16666667"
                        z3="0.0000"
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                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.66666667"
                        y3="3.03091131"
                        yFract="0.33333333"
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                        zFract="0.0000"/>
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                        xFract="0.0000"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="6.12464114"
                        xFract="0.33333333"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="6.12464119"
                        xFract="0.16666667"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="8.74948741"
                        xFract="0.5000"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="11.37433357"
                        xFract="0.83333333"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.66666667"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="0.0000"
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                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        xFract="0.16666667"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        xFract="0.5000"
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                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a17"
                        x3="7.8745387"
                        xFract="0.66666667"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a18"
                        x3="10.49938482"
                        xFract="0.83333333"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a19"
                        x3="2.62484622"
                        xFract="0.0000"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a20"
                        x3="5.24969249"
                        xFract="0.16666667"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a21"
                        x3="7.8745386"
                        xFract="0.33333333"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a22"
                        x3="7.87453865"
                        xFract="0.5000"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a23"
                        x3="10.49938492"
                        xFract="0.66666667"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a24"
                        x3="13.12423103"
                        xFract="0.83333333"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a25"
                        x3="0.89250761"
                        xFract="0.00241745"
                        y3="1.50190607"
                        yFract="0.16517651"
                        z3="5.6945276"
                        zFract="0.28472638"/>
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                        id="a26"
                        x3="3.49679918"
                        xFract="0.33198533"
                        y3="0.01932524"
                        yFract="0.00212535"
                        z3="5.6981658"
                        zFract="0.28490829"/>
                  <atom elementType="Cd"
                        id="a27"
                        x3="3.43828743"
                        xFract="0.16146811"
                        y3="3.01891536"
                        yFract="0.33201404"
                        z3="5.5707924"
                        zFract="0.27853962"/>
                  <atom elementType="Cd"
                        id="a28"
                        x3="6.12596144"
                        xFract="0.50290129"
                        y3="1.46498112"
                        yFract="0.16111558"
                        z3="5.5542496"
                        zFract="0.27771248"/>
                  <atom elementType="Cd"
                        id="a29"
                        x3="14.03321733"
                        xFract="0.83862747"
                        y3="9.05541235"
                        yFract="0.99589544"
                        z3="5.5864342"
                        zFract="0.27932171"/>
                  <atom elementType="Cd"
                        id="a30"
                        x3="8.7867807"
                        xFract="0.67057441"
                        y3="3.0244411"
                        yFract="0.33262175"
                        z3="5.607042"
                        zFract="0.2803521"/>
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                        x3="13.96832404"
                        xFract="0.99648139"
                        y3="6.07236646"
                        yFract="0.66782625"
                        z3="5.6995568"
                        zFract="0.28497784"/>
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                        id="a32"
                        x3="6.11447632"
                        xFract="0.33075072"
                        y3="4.57572699"
                        yFract="0.50322895"
                        z3="5.5551338"
                        zFract="0.27775669"/>
                  <atom elementType="Cd"
                        id="a33"
                        x3="6.14194308"
                        xFract="0.16623241"
                        y3="7.61514328"
                        yFract="0.83749764"
                        z3="5.6143908"
                        zFract="0.28071954"/>
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                        id="a34"
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                        xFract="0.49973765"
                        y3="6.11126591"
                        yFract="0.67210433"
                        z3="5.5956478"
                        zFract="0.27978239"/>
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                        id="a35"
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                        xFract="0.83043388"
                        y3="4.5732044"
                        yFract="0.50295152"
                        z3="5.6436966"
                        zFract="0.28218483"/>
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                        id="a36"
                        x3="11.37573241"
                        xFract="0.66786774"
                        y3="7.55785906"
                        yFract="0.83119764"
                        z3="5.683241"
                        zFract="0.28416205"/>
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                        id="a37"
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                        xFract="0.99927083"
                        y3="0.0067238"
                        yFract="0.00073947"
                        z3="8.6234524"
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                        id="a38"
                        x3="2.64510352"
                        xFract="0.16754219"
                        y3="1.53462055"
                        yFract="0.16877438"
                        z3="8.6183838"
                        zFract="0.43091919"/>
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                        y3="3.00806682"
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                        id="a40"
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                        y3="9.06524887"
                        yFract="0.99697724"
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                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C6H6Cd48S">
                  <atomArray count="6 6 48 1" elementType="C H Cd S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5499.8572</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">612.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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="4">PAW_PBE Cd 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE S 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Cd H C S</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">112.41 1.00 12.01 32.07</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">12.00 1.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 6 6 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1860">-18.1083 -16.2312 -15.0821 -13.9897 -11.5886 -11.0584 -9.5465 -9.5450 -9.5432 -9.4118 -9.4114 -9.4102 -9.3979 -9.3026 -9.3008 -9.2996 -9.2880 -9.2476 -9.2410 -9.2321 -9.2257 -9.2066 -9.2037 -9.2025 -9.1538 -9.1385 -9.1341 -9.1256 -9.1252 -9.1167 -9.1053 -9.1001 -9.0963 -9.0872 -9.0837 -9.0817 -9.0791 -9.0763 -9.0742 -9.0719 -9.0658 -9.0627 -9.0548 -9.0343 -9.0241 -9.0139 -9.0104 -8.9988 -8.9956 -8.9928 -8.9884 -8.9655 -8.9621 -8.9225 -8.9191 -8.9165 -8.9111 -8.9092 -8.9055 -8.8909 -8.8886 -8.8844 -8.8835 -8.8771 -8.8672 -8.8648 -8.8604 -8.8563 -8.8527 -8.8485 -8.8237 -8.8201 -8.8196 -8.8174 -8.8156 -8.8140 -8.8081 -8.8048 -8.7978 -8.7960 -8.7954 -8.7841 -8.7814 -8.7779 -8.7747 -8.7717 -8.7673 -8.7643 -8.7585 -8.7571 -8.7549 -8.7543 -8.7532 -8.7516 -8.7467 -8.7439 -8.7413 -8.7402 -8.7365 -8.7300 -8.7287 -8.6969 -8.6916 -8.6810 -8.6764 -8.6629 -8.6570 -8.6555 -8.6506 -8.6453 -8.6428 -8.6362 -8.6329 -8.6313 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                        zFract="0.28685144"/>
                  <atom elementType="Cd"
                        id="a33"
                        x3="6.12284471"
                        xFract="0.16659592"
                        y3="7.57545337"
                        yFract="0.83313263"
                        z3="5.76887547"
                        zFract="0.28844377"/>
                  <atom elementType="Cd"
                        id="a34"
                        x3="8.74350238"
                        xFract="0.49952438"
                        y3="6.06010577"
                        yFract="0.66647784"
                        z3="5.76914035"
                        zFract="0.28845702"/>
                  <atom elementType="Cd"
                        id="a35"
                        x3="11.36854767"
                        xFract="0.83286204"
                        y3="4.54491624"
                        yFract="0.49984045"
                        z3="5.74402103"
                        zFract="0.28720105"/>
                  <atom elementType="Cd"
                        id="a36"
                        x3="11.3738155"
                        xFract="0.66707783"
                        y3="7.56890372"
                        yFract="0.83241231"
                        z3="5.74591302"
                        zFract="0.28729565"/>
                  <atom elementType="Cd"
                        id="a37"
                        x3="-0.00255324"
                        xFract="-0.00013741"
                        y3="-0.00192348"
                        yFract="-0.00021154"
                        z3="8.59098327"
                        zFract="0.42954916"/>
                  <atom elementType="Cd"
                        id="a38"
                        x3="2.624818"
                        xFract="0.166603"
                        y3="1.51656469"
                        yFract="0.16678863"
                        z3="8.57910297"
                        zFract="0.42895515"/>
                  <atom elementType="Cd"
                        id="a39"
                        x3="5.25299257"
                        xFract="0.3336219"
                        y3="3.03137966"
                        yFract="0.33338484"
                        z3="8.48974204"
                        zFract="0.4244871"/>
                  <atom elementType="Cd"
                        id="a40"
                        x3="5.25446917"
                        xFract="0.50065154"
                        y3="-0.00357502"
                        yFract="-0.00039317"
                        z3="8.54948988"
                        zFract="0.42747449"/>
                  <atom elementType="Cd"
                        id="a41"
                        x3="7.87601602"
                        xFract="0.66698465"
                        y3="1.51223194"
                        yFract="0.16631213"
                        z3="8.59458367"
                        zFract="0.42972918"/>
                  <atom elementType="Cd"
                        id="a42"
                        x3="10.49696851"
                        xFract="0.83312959"
                        y3="3.03043133"
                        yFract="0.33328054"
                        z3="8.5762943"
                        zFract="0.42881471"/>
                  <atom elementType="Cd"
                        id="a43"
                        x3="2.61868999"
                        xFract="-0.00021714"
                        y3="4.53965283"
                        yFract="0.49926159"
                        z3="8.52776158"
                        zFract="0.42638808"/>
                  <atom elementType="Cd"
                        id="a44"
                        x3="5.24842721"
                        xFract="0.16674787"
                        y3="6.05815447"
                        yFract="0.66626324"
                        z3="8.68117581"
                        zFract="0.43405879"/>
                  <atom elementType="Cd"
                        id="a45"
                        x3="7.87061427"
                        xFract="0.33319927"
                        y3="7.57291922"
                        yFract="0.83285393"
                        z3="8.59674709"
                        zFract="0.42983735"/>
                  <atom elementType="Cd"
                        id="a46"
                        x3="7.86835921"
                        xFract="0.49943196"
                        y3="4.54599395"
                        yFract="0.49995897"
                        z3="8.62060286"
                        zFract="0.43103014"/>
                  <atom elementType="Cd"
                        id="a47"
                        x3="10.49846076"
                        xFract="0.66658132"
                        y3="6.06177408"
                        yFract="0.66666132"
                        z3="8.57966484"
                        zFract="0.42898324"/>
                  <atom elementType="Cd"
                        id="a48"
                        x3="13.12415032"
                        xFract="0.83326187"
                        y3="7.57843813"
                        yFract="0.83346088"
                        z3="8.57973652"
                        zFract="0.42898683"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.75305062"
                        xFract="0.11864666"
                        y3="4.34282924"
                        yFract="0.47761534"
                        z3="11.53894843"
                        zFract="0.57694742"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.4736875"
                        xFract="0.40069061"
                        y3="5.6580602"
                        yFract="0.62226171"
                        z3="12.19635054"
                        zFract="0.60981753"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.81423223"
                        xFract="0.33435818"
                        y3="2.25803474"
                        yFract="0.24833397"
                        z3="11.97123465"
                        zFract="0.59856173"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.76628228"
                        xFract="0.6040799"
                        y3="0.73406895"
                        yFract="0.08073138"
                        z3="12.047687"
                        zFract="0.60238435"/>
                  <atom elementType="H"
                        id="a53"
                        x3="9.41702774"
                        xFract="0.66992359"
                        y3="4.12789641"
                        yFract="0.45397747"
                        z3="12.31175845"
                        zFract="0.61558792"/>
                  <atom elementType="H"
                        id="a54"
                        x3="9.08028899"
                        xFract="0.77393191"
                        y3="1.65320791"
                        yFract="0.18181637"
                        z3="12.23650835"
                        zFract="0.61182542"/>
                  <atom elementType="C"
                        id="a55"
                        x3="8.41083571"
                        xFract="0.59696771"
                        y3="3.71185759"
                        yFract="0.40822239"
                        z3="12.24418789"
                        zFract="0.61220939"/>
                  <atom elementType="C"
                        id="a56"
                        x3="7.31738655"
                        xFract="0.44519242"
                        y3="4.57805271"
                        yFract="0.50348473"
                        z3="12.18248978"
                        zFract="0.60912449"/>
                  <atom elementType="C"
                        id="a57"
                        x3="6.01415063"
                        xFract="0.34963244"
                        y3="4.05858492"
                        yFract="0.44635474"
                        z3="12.09151926"
                        zFract="0.60457596"/>
                  <atom elementType="C"
                        id="a58"
                        x3="5.82274155"
                        xFract="0.4078367"
                        y3="2.66858286"
                        yFract="0.2934852"
                        z3="12.04605837"
                        zFract="0.60230292"/>
                  <atom elementType="C"
                        id="a59"
                        x3="6.92640659"
                        xFract="0.56004224"
                        y3="1.81225789"
                        yFract="0.19930836"
                        z3="12.09435344"
                        zFract="0.60471767"/>
                  <atom elementType="C"
                        id="a60"
                        x3="8.22277502"
                        xFract="0.65524781"
                        y3="2.32627607"
                        yFract="0.25583901"
                        z3="12.19979464"
                        zFract="0.60998973"/>
                  <atom elementType="S"
                        id="a61"
                        x3="4.67215773"
                        xFract="0.15881287"
                        y3="5.2043282"
                        yFract="0.57236121"
                        z3="12.03532432"
                        zFract="0.60176622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C6H6Cd48S">
                  <atomArray count="6 6 48 1" elementType="C H Cd S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5499.8572</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
