<?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">2022-04-11T11:45:47.000</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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                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
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                        x3="3.49979497"
                        xFract="0.16666667"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="0.0000"
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                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="8.74948741"
                        xFract="0.66666667"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="3.49979497"
                        xFract="0.0000"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="6.12464114"
                        xFract="0.33333333"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        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"
                        yFract="0.0000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        x3="2.62484627"
                        xFract="0.16666667"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        xFract="0.33333333"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        xFract="0.5000"
                        y3="0.0000"
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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="0.87568182"
                        xFract="0.00163105"
                        y3="1.487064"
                        yFract="0.16354421"
                        z3="5.68356"
                        zFract="0.284178"/>
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                        id="a26"
                        x3="8.75294774"
                        xFract="0.33401424"
                        y3="9.08634492"
                        yFract="0.99929734"
                        z3="5.7653456"
                        zFract="0.28826728"/>
                  <atom elementType="Cd"
                        id="a27"
                        x3="3.49883738"
                        xFract="0.16792054"
                        y3="3.00645049"
                        yFract="0.33064318"
                        z3="5.7627826"
                        zFract="0.28813913"/>
                  <atom elementType="Cd"
                        id="a28"
                        x3="6.13271968"
                        xFract="0.5018361"
                        y3="1.49605772"
                        yFract="0.16453332"
                        z3="5.801047"
                        zFract="0.29005235"/>
                  <atom elementType="Cd"
                        id="a29"
                        x3="13.99135407"
                        xFract="0.8333008"
                        y3="9.07977106"
                        yFract="0.99857436"
                        z3="5.776623"
                        zFract="0.28883115"/>
                  <atom elementType="Cd"
                        id="a30"
                        x3="8.73048504"
                        xFract="0.6668166"
                        y3="2.9952717"
                        yFract="0.32941376"
                        z3="5.7476266"
                        zFract="0.28738133"/>
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                        xFract="0.0003164"
                        y3="6.05321344"
                        yFract="0.66571984"
                        z3="5.753936"
                        zFract="0.2876968"/>
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                        id="a32"
                        x3="6.11262916"
                        xFract="0.33330196"
                        y3="4.52613213"
                        yFract="0.49777461"
                        z3="5.7054238"
                        zFract="0.28527119"/>
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                        id="a33"
                        x3="6.11263472"
                        xFract="0.16684756"
                        y3="7.55319294"
                        yFract="0.83068447"
                        z3="5.7626994"
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                        xFract="0.50113917"
                        y3="6.04557945"
                        yFract="0.66488027"
                        z3="5.7160664"
                        zFract="0.28580332"/>
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                        id="a35"
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                        xFract="0.83289534"
                        y3="4.54033971"
                        yFract="0.49933713"
                        z3="5.7129924"
                        zFract="0.28564962"/>
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                        id="a36"
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                        xFract="0.66711722"
                        y3="7.56552533"
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                        z3="5.7680082"
                        zFract="0.28840041"/>
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                        id="a37"
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                        xFract="0.00038111"
                        y3="9.04464573"
                        yFract="0.99471135"
                        z3="8.4984066"
                        zFract="0.42492033"/>
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                        id="a38"
                        x3="2.59946826"
                        xFract="0.1668362"
                        y3="1.46841671"
                        yFract="0.16149342"
                        z3="8.5663068"
                        zFract="0.42831534"/>
                  <atom elementType="Cd"
                        id="a39"
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                        y3="9.05267298"
                        yFract="0.99559417"
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                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" 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 a41" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a63" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" 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 a63" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10Cd48N2">
                  <atomArray count="4 10 48 2" elementType="C H Cd N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5471.784200000001</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 N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cd H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">112.41 1.00 12.01 14.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">12.00 1.00 4.00 5.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 10 4 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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1860">-20.5655 -17.9995 -16.5142 -13.7387 -12.5182 -11.0032 -9.7977 -9.4433 -9.4421 -9.4401 -9.3415 -9.3410 -9.3391 -9.2916 -9.2109 -9.1992 -9.1980 -9.1795 -9.1765 -9.1755 -9.1742 -9.1269 -9.1235 -9.1212 -9.0393 -9.0296 -9.0231 -9.0205 -9.0187 -9.0129 -9.0106 -9.0073 -9.0064 -9.0003 -8.9979 -8.9829 -8.9797 -8.9720 -8.9702 -8.9694 -8.9647 -8.9549 -8.9546 -8.9234 -8.9190 -8.9137 -8.9088 -8.8978 -8.8946 -8.8713 -8.8700 -8.8621 -8.8535 -8.8490 -8.8469 -8.8456 -8.8438 -8.8407 -8.8385 -8.8244 -8.8159 -8.8087 -8.7993 -8.7988 -8.7970 -8.7965 -8.7904 -8.7876 -8.7851 -8.7836 -8.7608 -8.7559 -8.7534 -8.7472 -8.7463 -8.7420 -8.7384 -8.7326 -8.7308 -8.7270 -8.7248 -8.7191 -8.7178 -8.7152 -8.7121 -8.7114 -8.7096 -8.7083 -8.7034 -8.7010 -8.7006 -8.6987 -8.6972 -8.6961 -8.6958 -8.6949 -8.6901 -8.6764 -8.6750 -8.6577 -8.6528 -8.6515 -8.6266 -8.6206 -8.6186 -8.6136 -8.6083 -8.6034 -8.6015 -8.5990 -8.5783 -8.5782 -8.5686 -8.5679 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                        x3="6.11239278"
                        xFract="0.33327148"
                        y3="4.52627705"
                        yFract="0.49779055"
                        z3="5.70548306"
                        zFract="0.28527415"/>
                  <atom elementType="Cd"
                        id="a33"
                        x3="6.1127383"
                        xFract="0.16686083"
                        y3="7.55313093"
                        yFract="0.83067765"
                        z3="5.76261714"
                        zFract="0.28813086"/>
                  <atom elementType="Cd"
                        id="a34"
                        x3="8.75217034"
                        xFract="0.50114412"
                        y3="6.04566326"
                        yFract="0.66488949"
                        z3="5.71613928"
                        zFract="0.28580696"/>
                  <atom elementType="Cd"
                        id="a35"
                        x3="11.36631027"
                        xFract="0.83290032"
                        y3="4.54034469"
                        yFract="0.49933768"
                        z3="5.71284897"
                        zFract="0.28564245"/>
                  <atom elementType="Cd"
                        id="a36"
                        x3="11.37228653"
                        xFract="0.66710424"
                        y3="7.56577525"
                        yFract="0.83206825"
                        z3="5.76790443"
                        zFract="0.28839522"/>
                  <atom elementType="Cd"
                        id="a37"
                        x3="5.22581486"
                        xFract="0.00037499"
                        y3="9.04455749"
                        yFract="0.99470165"
                        z3="8.49839901"
                        zFract="0.42491995"/>
                  <atom elementType="Cd"
                        id="a38"
                        x3="2.59938456"
                        xFract="0.16682288"
                        y3="1.46851401"
                        yFract="0.16150412"
                        z3="8.56642544"
                        zFract="0.42832127"/>
                  <atom elementType="Cd"
                        id="a39"
                        x3="5.24341455"
                        xFract="0.33575974"
                        y3="2.97591235"
                        yFract="0.32728466"
                        z3="8.53223415"
                        zFract="0.42661171"/>
                  <atom elementType="Cd"
                        id="a40"
                        x3="10.48457576"
                        xFract="0.50078486"
                        y3="9.05281093"
                        yFract="0.99560934"
                        z3="8.58440996"
                        zFract="0.4292205"/>
                  <atom elementType="Cd"
                        id="a41"
                        x3="7.85718842"
                        xFract="0.67096363"
                        y3="1.40726198"
                        yFract="0.15476775"
                        z3="8.9763065"
                        zFract="0.44881533"/>
                  <atom elementType="Cd"
                        id="a42"
                        x3="10.4650432"
                        xFract="0.83280454"
                        y3="2.98104621"
                        yFract="0.32784927"
                        z3="8.38530127"
                        zFract="0.41926506"/>
                  <atom elementType="Cd"
                        id="a43"
                        x3="2.60056766"
                        xFract="0.00032958"
                        y3="4.49832181"
                        yFract="0.49471609"
                        z3="8.56657255"
                        zFract="0.42832863"/>
                  <atom elementType="Cd"
                        id="a44"
                        x3="5.234178"
                        xFract="0.1682993"
                        y3="6.00526066"
                        yFract="0.66044609"
                        z3="8.57514988"
                        zFract="0.42875749"/>
                  <atom elementType="Cd"
                        id="a45"
                        x3="7.85851445"
                        xFract="0.33483752"
                        y3="7.52216924"
                        yFract="0.82727255"
                        z3="8.56542893"
                        zFract="0.42827145"/>
                  <atom elementType="Cd"
                        id="a46"
                        x3="7.8525787"
                        xFract="0.5019725"
                        y3="4.47246038"
                        yFract="0.4918719"
                        z3="8.43216124"
                        zFract="0.42160806"/>
                  <atom elementType="Cd"
                        id="a47"
                        x3="10.47403609"
                        xFract="0.66682669"
                        y3="6.01500712"
                        yFract="0.66151799"
                        z3="8.56329052"
                        zFract="0.42816453"/>
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                        id="a48"
                        x3="13.10633763"
                        xFract="0.83462811"
                        y3="7.52273987"
                        yFract="0.8273353"
                        z3="8.58582221"
                        zFract="0.42929111"/>
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                        id="a49"
                        x3="6.92173241"
                        xFract="0.52481704"
                        y3="2.44474867"
                        yFract="0.26886838"
                        z3="11.53775925"
                        zFract="0.57688796"/>
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                        id="a50"
                        x3="10.26637352"
                        xFract="0.89287108"
                        y3="1.54460213"
                        yFract="0.16987213"
                        z3="11.07072005"
                        zFract="0.553536"/>
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                        id="a51"
                        x3="10.83832122"
                        xFract="0.86770139"
                        y3="2.99296715"
                        yFract="0.32916031"
                        z3="11.80067822"
                        zFract="0.59003391"/>
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                        id="a52"
                        x3="8.81451629"
                        xFract="0.65554762"
                        y3="3.34574983"
                        yFract="0.36795862"
                        z3="14.56816112"
                        zFract="0.72840806"/>
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                        id="a53"
                        x3="9.22055578"
                        xFract="0.59918275"
                        y3="5.07405235"
                        yFract="0.55803374"
                        z3="14.38650587"
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                        id="a54"
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                        y3="3.82206941"
                        yFract="0.42034325"
                        z3="13.86361035"
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                        id="a55"
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                        id="a56"
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                        id="a57"
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                        id="a58"
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                        y3="5.52138718"
                        yFract="0.60723069"
                        z3="13.12272895"
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                        id="a59"
                        x3="8.80061497"
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                        yFract="0.30256233"
                        z3="11.83771609"
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                        id="a60"
                        x3="8.63464498"
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                        y3="4.09064797"
                        yFract="0.44988097"
                        z3="12.54153823"
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                        id="a61"
                        x3="9.30873031"
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                        y3="4.08355619"
                        yFract="0.44910103"
                        z3="13.92012451"
                        zFract="0.69600623"/>
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                        id="a62"
                        x3="7.17612901"
                        xFract="0.43435449"
                        y3="4.53048037"
                        yFract="0.49825282"
                        z3="12.65044992"
                        zFract="0.6325225"/>
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                        id="a63"
                        x3="7.83603189"
                        xFract="0.63450215"
                        y3="2.03368674"
                        yFract="0.22366064"
                        z3="11.33982156"
                        zFract="0.56699108"/>
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                        id="a64"
                        x3="10.08558429"
                        xFract="0.8330171"
                        y3="2.31993856"
                        yFract="0.25514202"
                        z3="11.70937593"
                        zFract="0.5854688"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" 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 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" 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 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a17" 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 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" 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 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a43" 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="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" 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 a41" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a63" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" 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 a63" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10Cd48N2">
                  <atomArray count="4 10 48 2" elementType="C H Cd N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5471.784200000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
