<?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">2022-04-04T20:02:23.000</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>
                  <atom elementType="Cd"
                        id="a1"
                        x3="0.87494876"
                        xFract="0.0000"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        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"/>
                  <atom elementType="Cd"
                        id="a4"
                        x3="6.12464119"
                        xFract="0.5000"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a5"
                        x3="8.74948736"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a6"
                        x3="8.74948741"
                        xFract="0.66666667"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        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="0.87562324"
                        xFract="0.00007136"
                        y3="1.51532622"
                        yFract="0.16665243"
                        z3="5.7686966"
                        zFract="0.28843483"/>
                  <atom elementType="Cd"
                        id="a26"
                        x3="8.75200175"
                        xFract="0.33370383"
                        y3="9.09035136"
                        yFract="0.99973796"
                        z3="5.7697366"
                        zFract="0.28848683"/>
                  <atom elementType="Cd"
                        id="a27"
                        x3="3.49465521"
                        xFract="0.16612901"
                        y3="3.03178658"
                        yFract="0.33342959"
                        z3="5.7192288"
                        zFract="0.28596144"/>
                  <atom elementType="Cd"
                        id="a28"
                        x3="6.12747162"
                        xFract="0.50057821"
                        y3="1.50984312"
                        yFract="0.16604941"
                        z3="5.7549762"
                        zFract="0.28774881"/>
                  <atom elementType="Cd"
                        id="a29"
                        x3="8.75127173"
                        xFract="0.83335663"
                        y3="0.0026669"
                        yFract="0.0002933"
                        z3="5.7696644"
                        zFract="0.28848322"/>
                  <atom elementType="Cd"
                        id="a30"
                        x3="8.75326692"
                        xFract="0.66728496"
                        y3="3.02621373"
                        yFract="0.3328167"
                        z3="5.7142436"
                        zFract="0.28571218"/>
                  <atom elementType="Cd"
                        id="a31"
                        x3="13.99202651"
                        xFract="0.9992977"
                        y3="6.06220442"
                        yFract="0.66670865"
                        z3="5.731163"
                        zFract="0.28655815"/>
                  <atom elementType="Cd"
                        id="a32"
                        x3="6.12142392"
                        xFract="0.3330159"
                        y3="4.54656723"
                        yFract="0.50002202"
                        z3="5.7119698"
                        zFract="0.28559849"/>
                  <atom elementType="Cd"
                        id="a33"
                        x3="6.12769856"
                        xFract="0.16667219"
                        y3="7.58247345"
                        yFract="0.83390468"
                        z3="5.714634"
                        zFract="0.2857317"/>
                  <atom elementType="Cd"
                        id="a34"
                        x3="8.7556391"
                        xFract="0.50022302"
                        y3="6.06842204"
                        yFract="0.66739245"
                        z3="5.730056"
                        zFract="0.2865028"/>
                  <atom elementType="Cd"
                        id="a35"
                        x3="11.37307837"
                        xFract="0.8330525"
                        y3="4.54929996"
                        yFract="0.50032256"
                        z3="5.7704426"
                        zFract="0.28852213"/>
                  <atom elementType="Cd"
                        id="a36"
                        x3="11.37144624"
                        xFract="0.66644514"
                        y3="7.57630585"
                        yFract="0.83322638"
                        z3="5.7693682"
                        zFract="0.28846841"/>
                  <atom elementType="Cd"
                        id="a37"
                        x3="5.25117931"
                        xFract="0.00014717"
                        y3="9.092633"
                        yFract="0.99998889"
                        z3="8.590806"
                        zFract="0.4295403"/>
                  <atom elementType="Cd"
                        id="a38"
                        x3="2.62524015"
                        xFract="0.16669256"
                        y3="1.51566711"
                        yFract="0.16668992"
                        z3="8.591384"
                        zFract="0.4295692"/>
                  <atom elementType="Cd"
                        id="a39"
                        x3="5.24822173"
                        xFract="0.3328926"
                        y3="3.03637895"
                        yFract="0.33393465"
                        z3="8.5015204"
                        zFract="0.42507602"/>
                  <atom elementType="Cd"
                        id="a40"
                        x3="10.50000449"
                        xFract="0.50012444"
                        y3="9.09154424"
                        yFract="0.99986915"
                        z3="8.6105192"
                        zFract="0.43052596"/>
                  <atom elementType="Cd"
                        id="a41"
                        x3="7.87494241"
                        xFract="0.66657974"
                        y3="1.51773579"
                        yFract="0.16691743"
                        z3="8.5792582"
                        zFract="0.42896291"/>
                  <atom elementType="Cd"
                        id="a42"
                        x3="10.49868614"
                        xFract="0.83326154"
                        y3="3.03100669"
                        yFract="0.33334382"
                        z3="8.5819918"
                        zFract="0.42909959"/>
                  <atom elementType="Cd"
                        id="a43"
                        x3="13.12427146"
                        xFract="0.99998312"
                        y3="4.5467439"
                        yFract="0.50004145"
                        z3="8.5790578"
                        zFract="0.42895289"/>
                  <atom elementType="Cd"
                        id="a44"
                        x3="5.2510289"
                        xFract="0.16658173"
                        y3="6.06568212"
                        yFract="0.66709112"
                        z3="8.49212"
                        zFract="0.424606"/>
                  <atom elementType="Cd"
                        id="a45"
                        x3="7.87363602"
                        xFract="0.33329033"
                        y3="7.57649698"
                        yFract="0.8332474"
                        z3="8.5822592"
                        zFract="0.42911296"/>
                  <atom elementType="Cd"
                        id="a46"
                        x3="7.88096832"
                        xFract="0.50034765"
                        y3="4.55118134"
                        yFract="0.50052947"
                        z3="8.4910596"
                        zFract="0.42455298"/>
                  <atom elementType="Cd"
                        id="a47"
                        x3="10.49817665"
                        xFract="0.66651453"
                        y3="6.06249666"
                        yFract="0.66674079"
                        z3="8.6293524"
                        zFract="0.43146762"/>
                  <atom elementType="Cd"
                        id="a48"
                        x3="13.12298208"
                        xFract="0.83329409"
                        y3="7.57582867"
                        yFract="0.8331739"
                        z3="8.5937956"
                        zFract="0.42968978"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.11961445"
                        xFract="0.25648129"
                        y3="5.93525085"
                        yFract="0.65274656"
                        z3="13.2129308"
                        zFract="0.66064654"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.49731292"
                        xFract="0.13566437"
                        y3="5.32245441"
                        yFract="0.58535248"
                        z3="12.7748088"
                        zFract="0.63874044"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.63126386"
                        xFract="0.21382492"
                        y3="5.86512887"
                        yFract="0.64503469"
                        z3="11.5109132"
                        zFract="0.57554566"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.55683372"
                        xFract="0.34649339"
                        y3="3.32357387"
                        yFract="0.36551975"
                        z3="11.6260556"
                        zFract="0.58130278"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.01044285"
                        xFract="0.38735709"
                        y3="3.36612241"
                        yFract="0.37019915"
                        z3="13.313967"
                        zFract="0.66569835"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.96010376"
                        xFract="0.6038126"
                        y3="2.8066894"
                        yFract="0.30867387"
                        z3="11.8656866"
                        zFract="0.59328433"/>
                  <atom elementType="C"
                        id="a55"
                        x3="5.55474393"
                        xFract="0.23519491"
                        y3="5.34396918"
                        yFract="0.58771863"
                        z3="12.478081"
                        zFract="0.62390405"/>
                  <atom elementType="C"
                        id="a56"
                        x3="6.11227381"
                        xFract="0.36595373"
                        y3="3.93172892"
                        yFract="0.43240338"
                        z3="12.3683154"
                        zFract="0.61841577"/>
                  <atom elementType="C"
                        id="a57"
                        x3="7.56040593"
                        xFract="0.50845367"
                        y3="3.84853923"
                        yFract="0.42325435"
                        z3="11.9732188"
                        zFract="0.59866094"/>
                  <atom elementType="O"
                        id="a58"
                        x3="8.28671993"
                        xFract="0.52470808"
                        y3="4.81095793"
                        yFract="0.52909916"
                        z3="11.7651506"
                        zFract="0.58825753"/>
               </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 a19" order="S"/>
                  <bond atomRefs2="a15 a20" 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 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 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" 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 a55" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C3H6Cd48O">
                  <atomArray count="3 6 48 1" elementType="C H Cd O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5447.759500000001</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">600.0000</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 O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cd H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">112.41 1.00 12.01 16.00</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 3 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>
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                        zFract="0.57555693"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.55677453"
                        xFract="0.34648016"
                        y3="3.32371189"
                        yFract="0.36553493"
                        z3="11.62612008"
                        zFract="0.581306"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.01035987"
                        xFract="0.38735598"
                        y3="3.3659988"
                        yFract="0.37018556"
                        z3="13.31411539"
                        zFract="0.66570577"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.96005867"
                        xFract="0.60381445"
                        y3="2.80657766"
                        yFract="0.30866158"
                        z3="11.86567556"
                        zFract="0.59328378"/>
                  <atom elementType="C"
                        id="a55"
                        x3="5.55481258"
                        xFract="0.23518807"
                        y3="5.34421257"
                        yFract="0.5877454"
                        z3="12.47799692"
                        zFract="0.62389985"/>
                  <atom elementType="C"
                        id="a56"
                        x3="6.11220221"
                        xFract="0.36596325"
                        y3="3.93143181"
                        yFract="0.4323707"
                        z3="12.36837569"
                        zFract="0.61841878"/>
                  <atom elementType="C"
                        id="a57"
                        x3="7.56047337"
                        xFract="0.50845289"
                        y3="3.84867026"
                        yFract="0.42326876"
                        z3="11.97323717"
                        zFract="0.59866186"/>
                  <atom elementType="O"
                        id="a58"
                        x3="8.28671135"
                        xFract="0.52470395"
                        y3="4.81101823"
                        yFract="0.52910579"
                        z3="11.76537671"
                        zFract="0.58826884"/>
               </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 a19" order="S"/>
                  <bond atomRefs2="a15 a20" 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 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 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" 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 a55" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C3H6Cd48O">
                  <atomArray count="3 6 48 1" elementType="C H Cd O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5447.759500000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
