<?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">2022-04-05T09:37:29.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.499384869</scalar>
                  <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>
               <atomArray>
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                        xFract="0.0000"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="3.49979492"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a3"
                        x3="3.49979497"
                        xFract="0.16666667"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a4"
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                        xFract="0.5000"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="8.74948736"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="8.74948741"
                        xFract="0.66666667"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="3.49979497"
                        xFract="0.0000"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a8"
                        x3="6.12464114"
                        xFract="0.33333333"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a9"
                        x3="6.12464119"
                        xFract="0.16666667"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a10"
                        x3="8.74948741"
                        xFract="0.5000"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a11"
                        x3="11.37433357"
                        xFract="0.83333333"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a12"
                        x3="11.37433363"
                        xFract="0.66666667"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a14"
                        x3="2.62484627"
                        xFract="0.16666667"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a15"
                        x3="5.24969238"
                        xFract="0.33333333"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a16"
                        x3="5.24969243"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a17"
                        x3="7.8745387"
                        xFract="0.66666667"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a18"
                        x3="10.49938482"
                        xFract="0.83333333"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a19"
                        x3="2.62484622"
                        xFract="0.0000"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a20"
                        x3="5.24969249"
                        xFract="0.16666667"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a21"
                        x3="7.8745386"
                        xFract="0.33333333"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a22"
                        x3="7.87453865"
                        xFract="0.5000"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a23"
                        x3="10.49938492"
                        xFract="0.66666667"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a24"
                        x3="13.12423103"
                        xFract="0.83333333"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a25"
                        x3="0.87726702"
                        xFract="0.00067591"
                        y3="1.50717931"
                        yFract="0.16575645"
                        z3="5.7542968"
                        zFract="0.28771484"/>
                  <atom elementType="Cd"
                        id="a26"
                        x3="8.7478968"
                        xFract="0.33332868"
                        y3="9.09006367"
                        yFract="0.99970632"
                        z3="5.7718734"
                        zFract="0.28859367"/>
                  <atom elementType="Cd"
                        id="a27"
                        x3="3.48839028"
                        xFract="0.16550071"
                        y3="3.03236133"
                        yFract="0.3334928"
                        z3="5.709548"
                        zFract="0.2854774"/>
                  <atom elementType="Cd"
                        id="a28"
                        x3="6.12803722"
                        xFract="0.50061087"
                        y3="1.51022883"
                        yFract="0.16609183"
                        z3="5.7086616"
                        zFract="0.28543308"/>
                  <atom elementType="Cd"
                        id="a29"
                        x3="14.00381138"
                        xFract="0.83439254"
                        y3="9.08149395"
                        yFract="0.99876384"
                        z3="5.770733"
                        zFract="0.28853665"/>
                  <atom elementType="Cd"
                        id="a30"
                        x3="8.75004367"
                        xFract="0.66694506"
                        y3="3.02681212"
                        yFract="0.33288251"
                        z3="5.7117968"
                        zFract="0.28558984"/>
                  <atom elementType="Cd"
                        id="a31"
                        x3="3.50283607"
                        xFract="0.00021902"
                        y3="6.06310706"
                        yFract="0.66680792"
                        z3="5.7738166"
                        zFract="0.28869083"/>
                  <atom elementType="Cd"
                        id="a32"
                        x3="6.11707287"
                        xFract="0.33134417"
                        y3="4.56943219"
                        yFract="0.50253666"
                        z3="5.7253342"
                        zFract="0.28626671"/>
                  <atom elementType="Cd"
                        id="a33"
                        x3="6.12182709"
                        xFract="0.16661766"
                        y3="7.57329543"
                        yFract="0.8328953"
                        z3="5.7907508"
                        zFract="0.28953754"/>
                  <atom elementType="Cd"
                        id="a34"
                        x3="8.75110038"
                        xFract="0.49971944"
                        y3="6.06971857"
                        yFract="0.66753504"
                        z3="5.713363"
                        zFract="0.28566815"/>
                  <atom elementType="Cd"
                        id="a35"
                        x3="11.37686996"
                        xFract="0.83354196"
                        y3="4.54696613"
                        yFract="0.50006589"
                        z3="5.7655088"
                        zFract="0.28827544"/>
                  <atom elementType="Cd"
                        id="a36"
                        x3="11.38007175"
                        xFract="0.6672893"
                        y3="7.57589422"
                        yFract="0.83318111"
                        z3="5.7713456"
                        zFract="0.28856728"/>
                  <atom elementType="Cd"
                        id="a37"
                        x3="5.25203186"
                        xFract="0.00084295"
                        y3="9.08145658"
                        yFract="0.99875973"
                        z3="8.6396098"
                        zFract="0.43198049"/>
                  <atom elementType="Cd"
                        id="a38"
                        x3="2.62493168"
                        xFract="0.16665742"
                        y3="1.51577185"
                        yFract="0.16670144"
                        z3="8.5784296"
                        zFract="0.42892148"/>
                  <atom elementType="Cd"
                        id="a39"
                        x3="5.23674375"
                        xFract="0.33147554"
                        y3="3.04226841"
                        yFract="0.33458236"
                        z3="8.4264164"
                        zFract="0.42132082"/>
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                        id="a40"
                        x3="10.50041974"
                        xFract="0.50011772"
                        y3="9.09238568"
                        yFract="0.99996169"
                        z3="8.578396"
                        zFract="0.4289198"/>
                  <atom elementType="Cd"
                        id="a41"
                        x3="7.87364395"
                        xFract="0.6669004"
                        y3="1.50965545"
                        yFract="0.16602877"
                        z3="8.4933148"
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                  <atom elementType="Cd"
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                        y3="3.02579174"
                        yFract="0.33277029"
                        z3="8.5439918"
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                        x3="2.62990661"
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                        y3="4.54742159"
                        yFract="0.50011598"
                        z3="8.5949416"
                        zFract="0.42974708"/>
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                        id="a44"
                        x3="5.2618576"
                        xFract="0.16880527"
                        y3="6.04400186"
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                        z3="8.8347304"
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                        y3="7.56735442"
                        yFract="0.83224192"
                        z3="8.6547168"
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                        yFract="0.25182667"
                        z3="11.8249638"
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                        x3="9.50399741"
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                        yFract="0.4672363"
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                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" 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 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
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                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
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                  <bond atomRefs2="a26 a34" order="S"/>
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                  <bond atomRefs2="a27 a28" order="S"/>
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                  <bond atomRefs2="a27 a32" order="S"/>
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                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
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                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
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                  <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 a46" order="S"/>
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                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
               </bondArray>
               <formula concise="C2H5Cd48NO2">
                  <atomArray count="2 5 48 1 2" elementType="C H Cd N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5465.754900000001</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">606.0000</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="5">PAW_PBE Cd 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Cd H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">112.41 1.00 12.01 14.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">12.00 1.00 4.00 5.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 5 2 1 2</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>
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                        yFract="0.16670144"
                        z3="8.57842961"
                        zFract="0.42892148"/>
                  <atom elementType="Cd"
                        id="a39"
                        x3="5.23674379"
                        xFract="0.33147554"
                        y3="3.0422684"
                        yFract="0.33458236"
                        z3="8.42641636"
                        zFract="0.42132082"/>
                  <atom elementType="Cd"
                        id="a40"
                        x3="10.50041969"
                        xFract="0.50011772"
                        y3="9.09238566"
                        yFract="0.99996169"
                        z3="8.57839594"
                        zFract="0.4289198"/>
                  <atom elementType="Cd"
                        id="a41"
                        x3="7.87364397"
                        xFract="0.6669004"
                        y3="1.50965546"
                        yFract="0.16602877"
                        z3="8.49331475"
                        zFract="0.42466574"/>
                  <atom elementType="Cd"
                        id="a42"
                        x3="10.50117017"
                        xFract="0.83378489"
                        y3="3.02579172"
                        yFract="0.33277029"
                        z3="8.54399177"
                        zFract="0.42719959"/>
                  <atom elementType="Cd"
                        id="a43"
                        x3="2.62990662"
                        xFract="0.00042398"
                        y3="4.54742158"
                        yFract="0.50011598"
                        z3="8.59494169"
                        zFract="0.42974708"/>
                  <atom elementType="Cd"
                        id="a44"
                        x3="5.26185766"
                        xFract="0.16880527"
                        y3="6.04400189"
                        yFract="0.66470677"
                        z3="8.83473043"
                        zFract="0.44173652"/>
                  <atom elementType="Cd"
                        id="a45"
                        x3="7.86977111"
                        xFract="0.33338879"
                        y3="7.56801216"
                        yFract="0.83231426"
                        z3="8.60989837"
                        zFract="0.43049492"/>
                  <atom elementType="Cd"
                        id="a46"
                        x3="7.87273361"
                        xFract="0.49960449"
                        y3="4.5504331"
                        yFract="0.50044718"
                        z3="8.45725075"
                        zFract="0.42286254"/>
                  <atom elementType="Cd"
                        id="a47"
                        x3="10.49931291"
                        xFract="0.66667053"
                        y3="6.06162781"
                        yFract="0.66664523"
                        z3="8.58097701"
                        zFract="0.42904885"/>
                  <atom elementType="Cd"
                        id="a48"
                        x3="13.1336591"
                        xFract="0.834777"
                        y3="7.56735444"
                        yFract="0.83224192"
                        z3="8.65471671"
                        zFract="0.43273584"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.86135927"
                        xFract="0.44771663"
                        y3="2.01023554"
                        yFract="0.22108153"
                        z3="11.27506787"
                        zFract="0.56375339"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.88389363"
                        xFract="0.62497767"
                        y3="2.28979294"
                        yFract="0.25182667"
                        z3="11.82496372"
                        zFract="0.59124819"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.52883957"
                        xFract="0.5325756"
                        y3="5.08724684"
                        yFract="0.55948484"
                        z3="12.62271938"
                        zFract="0.63113597"/>
                  <atom elementType="H"
                        id="a52"
                        x3="9.50399746"
                        xFract="0.67157749"
                        y3="4.24845544"
                        yFract="0.4672363"
                        z3="11.37883538"
                        zFract="0.56894177"/>
                  <atom elementType="H"
                        id="a53"
                        x3="9.50007343"
                        xFract="0.70424607"
                        y3="3.64756541"
                        yFract="0.40115167"
                        z3="13.07084363"
                        zFract="0.65354218"/>
                  <atom elementType="C"
                        id="a54"
                        x3="6.48445205"
                        xFract="0.40846126"
                        y3="3.80334117"
                        yFract="0.41828356"
                        z3="11.80680443"
                        zFract="0.59034022"/>
                  <atom elementType="C"
                        id="a55"
                        x3="8.88562808"
                        xFract="0.62044234"
                        y3="4.10732499"
                        yFract="0.45171507"
                        z3="12.28365173"
                        zFract="0.61418259"/>
                  <atom elementType="N"
                        id="a56"
                        x3="7.72548794"
                        xFract="0.55573519"
                        y3="3.27463318"
                        yFract="0.36013735"
                        z3="12.01121522"
                        zFract="0.60056076"/>
                  <atom elementType="O"
                        id="a57"
                        x3="6.20064601"
                        xFract="0.31604363"
                        y3="4.99243259"
                        yFract="0.54905737"
                        z3="11.89022078"
                        zFract="0.59451104"/>
                  <atom elementType="O"
                        id="a58"
                        x3="5.49571716"
                        xFract="0.36438927"
                        y3="2.892272"
                        yFract="0.31808607"
                        z3="11.49959568"
                        zFract="0.57497978"/>
               </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 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" 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 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a23" 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="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a44" 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 a45" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" 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 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
               </bondArray>
               <formula concise="C2H5Cd48NO2">
                  <atomArray count="2 5 48 1 2" elementType="C H Cd N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5465.754900000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
