<?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">2022-04-05T19:31:42.000</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="11.35385935"
                        xFract="0.99914757"
                        y3="1.49549506"
                        yFract="0.16447144"
                        z3="5.7345016"
                        zFract="0.28672508"/>
                  <atom elementType="Cd"
                        id="a26"
                        x3="8.729271"
                        xFract="0.33247211"
                        y3="9.07337995"
                        yFract="0.99787148"
                        z3="5.7415514"
                        zFract="0.28707757"/>
                  <atom elementType="Cd"
                        id="a27"
                        x3="3.45670251"
                        xFract="0.16314753"
                        y3="3.02027017"
                        yFract="0.33216304"
                        z3="5.7504374"
                        zFract="0.28752187"/>
                  <atom elementType="Cd"
                        id="a28"
                        x3="6.09600223"
                        xFract="0.49844524"
                        y3="1.4941256"
                        yFract="0.16432083"
                        z3="5.7636692"
                        zFract="0.28818346"/>
                  <atom elementType="Cd"
                        id="a29"
                        x3="13.96089536"
                        xFract="0.8305874"
                        y3="9.07635946"
                        yFract="0.99819916"
                        z3="5.7618496"
                        zFract="0.28809248"/>
                  <atom elementType="Cd"
                        id="a30"
                        x3="8.71885761"
                        xFract="0.66482862"
                        y3="3.01128473"
                        yFract="0.33117484"
                        z3="5.6937564"
                        zFract="0.28468782"/>
                  <atom elementType="Cd"
                        id="a31"
                        x3="13.95999147"
                        xFract="0.99684676"
                        y3="6.0512896"
                        yFract="0.66550826"
                        z3="5.7698522"
                        zFract="0.28849261"/>
                  <atom elementType="Cd"
                        id="a32"
                        x3="6.0909189"
                        xFract="0.33067233"
                        y3="4.53634991"
                        yFract="0.49889834"
                        z3="5.722511"
                        zFract="0.28612555"/>
                  <atom elementType="Cd"
                        id="a33"
                        x3="6.10050804"
                        xFract="0.16591114"
                        y3="7.54921814"
                        yFract="0.83024733"
                        z3="5.7277746"
                        zFract="0.28638873"/>
                  <atom elementType="Cd"
                        id="a34"
                        x3="8.74278817"
                        xFract="0.49972364"
                        y3="6.05524503"
                        yFract="0.66594327"
                        z3="5.7800288"
                        zFract="0.28900144"/>
                  <atom elementType="Cd"
                        id="a35"
                        x3="11.34896008"
                        xFract="0.83067575"
                        y3="4.55074816"
                        yFract="0.50048183"
                        z3="5.777486"
                        zFract="0.2888743"/>
                  <atom elementType="Cd"
                        id="a36"
                        x3="11.34787539"
                        xFract="0.66479292"
                        y3="7.56552633"
                        yFract="0.83204087"
                        z3="5.7936856"
                        zFract="0.28968428"/>
                  <atom elementType="Cd"
                        id="a37"
                        x3="15.72298911"
                        xFract="0.99910169"
                        y3="9.06388414"
                        yFract="0.99682715"
                        z3="8.5645046"
                        zFract="0.42822523"/>
                  <atom elementType="Cd"
                        id="a38"
                        x3="2.60044685"
                        xFract="0.16584675"
                        y3="1.4881053"
                        yFract="0.16365873"
                        z3="8.5721524"
                        zFract="0.42860762"/>
                  <atom elementType="Cd"
                        id="a39"
                        x3="5.21723128"
                        xFract="0.33126747"
                        y3="3.01225566"
                        yFract="0.33128162"
                        z3="8.5695416"
                        zFract="0.42847708"/>
                  <atom elementType="Cd"
                        id="a40"
                        x3="10.47074538"
                        xFract="0.49867811"
                        y3="9.06716816"
                        yFract="0.99718832"
                        z3="8.6408706"
                        zFract="0.43204353"/>
                  <atom elementType="Cd"
                        id="a41"
                        x3="7.84628722"
                        xFract="0.66503165"
                        y3="1.4962563"
                        yFract="0.16455516"
                        z3="8.570257"
                        zFract="0.42851285"/>
                  <atom elementType="Cd"
                        id="a42"
                        x3="10.47156334"
                        xFract="0.83201349"
                        y3="3.006725"
                        yFract="0.33067337"
                        z3="8.4495652"
                        zFract="0.42247826"/>
                  <atom elementType="Cd"
                        id="a43"
                        x3="13.07804713"
                        xFract="0.99619487"
                        y3="4.53557212"
                        yFract="0.4988128"
                        z3="8.5681324"
                        zFract="0.42840662"/>
                  <atom elementType="Cd"
                        id="a44"
                        x3="5.21737417"
                        xFract="0.16489669"
                        y3="6.03803366"
                        yFract="0.6640504"
                        z3="8.5625498"
                        zFract="0.42812749"/>
                  <atom elementType="Cd"
                        id="a45"
                        x3="7.85086522"
                        xFract="0.33273306"
                        y3="7.54719101"
                        yFract="0.83002439"
                        z3="8.5264216"
                        zFract="0.42632108"/>
                  <atom elementType="Cd"
                        id="a46"
                        x3="7.84851209"
                        xFract="0.49893111"
                        y3="4.52072596"
                        yFract="0.49718005"
                        z3="8.4521674"
                        zFract="0.42260837"/>
                  <atom elementType="Cd"
                        id="a47"
                        x3="10.4579943"
                        xFract="0.66279647"
                        y3="6.06051345"
                        yFract="0.66652268"
                        z3="8.9296602"
                        zFract="0.44648301"/>
                  <atom elementType="Cd"
                        id="a48"
                        x3="13.08621749"
                        xFract="0.83095071"
                        y3="7.55476598"
                        yFract="0.83085747"
                        z3="8.6492778"
                        zFract="0.43246389"/>
                  <atom elementType="H"
                        id="a49"
                        x3="11.53390595"
                        xFract="0.87029294"
                        y3="4.15062668"
                        yFract="0.4564773"
                        z3="11.0508494"
                        zFract="0.55254247"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.38191192"
                        xFract="0.45331131"
                        y3="6.27421898"
                        yFract="0.69002557"
                        z3="11.7203142"
                        zFract="0.58601571"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.79836798"
                        xFract="0.64222414"
                        y3="3.56007379"
                        yFract="0.39152952"
                        z3="13.0435164"
                        zFract="0.65217582"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.55101922"
                        xFract="0.45629171"
                        y3="4.78087062"
                        yFract="0.52579022"
                        z3="13.4834074"
                        zFract="0.67417037"/>
                  <atom elementType="H"
                        id="a53"
                        x3="9.20792966"
                        xFract="0.60791944"
                        y3="4.89330246"
                        yFract="0.53815524"
                        z3="14.1330842"
                        zFract="0.70665421"/>
                  <atom elementType="C"
                        id="a54"
                        x3="9.01165222"
                        xFract="0.55861526"
                        y3="5.44995955"
                        yFract="0.59937523"
                        z3="12.0694538"
                        zFract="0.60347269"/>
                  <atom elementType="C"
                        id="a55"
                        x3="8.61050721"
                        xFract="0.5657645"
                        y3="4.62514373"
                        yFract="0.5086637"
                        z3="13.2462226"
                        zFract="0.66231113"/>
                  <atom elementType="N"
                        id="a56"
                        x3="10.06110469"
                        xFract="0.66772388"
                        y3="5.28347322"
                        yFract="0.58106541"
                        z3="11.3473338"
                        zFract="0.56736669"/>
                  <atom elementType="O"
                        id="a57"
                        x3="10.87827691"
                        xFract="0.80325698"
                        y3="4.23412416"
                        yFract="0.46566018"
                        z3="11.7843798"
                        zFract="0.58921899"/>
               </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 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" 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 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" 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="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" 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 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a45" 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="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C2H5Cd48NO">
                  <atomArray count="2 5 48 1 1" elementType="C H Cd N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5449.755500000001</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="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 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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                        x3="7.56400975"
                        xFract="0.45705714"
                        y3="4.78945121"
                        yFract="0.5267339"
                        z3="13.49028992"
                        zFract="0.6745145"/>
                  <atom elementType="H"
                        id="a53"
                        x3="9.22904494"
                        xFract="0.60992894"
                        y3="4.89333151"
                        yFract="0.53815843"
                        z3="14.1313217"
                        zFract="0.70656609"/>
                  <atom elementType="C"
                        id="a54"
                        x3="9.02154868"
                        xFract="0.55908033"
                        y3="5.45864325"
                        yFract="0.60033025"
                        z3="12.07156829"
                        zFract="0.60357841"/>
                  <atom elementType="C"
                        id="a55"
                        x3="8.62290173"
                        xFract="0.56649629"
                        y3="4.63330375"
                        yFract="0.50956112"
                        z3="13.24845761"
                        zFract="0.66242288"/>
                  <atom elementType="N"
                        id="a56"
                        x3="10.07060147"
                        xFract="0.66817658"
                        y3="5.29168953"
                        yFract="0.58196902"
                        z3="11.34931559"
                        zFract="0.56746578"/>
                  <atom elementType="O"
                        id="a57"
                        x3="10.88964491"
                        xFract="0.80378748"
                        y3="4.24416676"
                        yFract="0.46676464"
                        z3="11.79040562"
                        zFract="0.58952028"/>
               </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 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" 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 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" 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="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a45" 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="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C2H5Cd48NO">
                  <atomArray count="2 5 48 1 1" elementType="C H Cd N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5449.755500000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
