<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-10-28T17:04:51.000</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="0.8804507"
                        xFract="0.00147679"
                        y3="1.49812922"
                        yFract="0.16476114"
                        z3="5.7414324"
                        zFract="0.28707162"/>
                  <atom elementType="Cd"
                        id="a26"
                        x3="3.50810277"
                        xFract="0.33326303"
                        y3="0.01566805"
                        yFract="0.00172314"
                        z3="5.7154794"
                        zFract="0.28577397"/>
                  <atom elementType="Cd"
                        id="a27"
                        x3="3.49526433"
                        xFract="0.16569663"
                        y3="3.04070464"
                        yFract="0.33441038"
                        z3="5.7456718"
                        zFract="0.28728359"/>
                  <atom elementType="Cd"
                        id="a28"
                        x3="6.11841773"
                        xFract="0.49965338"
                        y3="1.5109798"
                        yFract="0.16617442"
                        z3="5.7249104"
                        zFract="0.28624552"/>
                  <atom elementType="Cd"
                        id="a29"
                        x3="13.99850836"
                        xFract="0.83357391"
                        y3="9.087196"
                        yFract="0.99939094"
                        z3="5.742855"
                        zFract="0.28714275"/>
                  <atom elementType="Cd"
                        id="a30"
                        x3="8.78396828"
                        xFract="0.67268303"
                        y3="2.98122361"
                        yFract="0.32786878"
                        z3="5.6997762"
                        zFract="0.28498881"/>
                  <atom elementType="Cd"
                        id="a31"
                        x3="13.98793001"
                        xFract="0.99880198"
                        y3="6.06412399"
                        yFract="0.66691976"
                        z3="5.7536194"
                        zFract="0.28768097"/>
                  <atom elementType="Cd"
                        id="a32"
                        x3="6.0790263"
                        xFract="0.32859981"
                        y3="4.55344107"
                        yFract="0.50077799"
                        z3="5.7214182"
                        zFract="0.28607091"/>
                  <atom elementType="Cd"
                        id="a33"
                        x3="6.11677516"
                        xFract="0.16552844"
                        y3="7.5843532"
                        yFract="0.83411141"
                        z3="5.7241918"
                        zFract="0.28620959"/>
                  <atom elementType="Cd"
                        id="a34"
                        x3="8.771869"
                        xFract="0.50040419"
                        y3="6.09323838"
                        yFract="0.6701217"
                        z3="5.7978544"
                        zFract="0.28989272"/>
                  <atom elementType="Cd"
                        id="a35"
                        x3="11.38760359"
                        xFract="0.83469859"
                        y3="4.54452346"
                        yFract="0.49979725"
                        z3="5.7436036"
                        zFract="0.28718018"/>
                  <atom elementType="Cd"
                        id="a36"
                        x3="11.37812884"
                        xFract="0.66675885"
                        y3="7.58217549"
                        yFract="0.83387191"
                        z3="5.7307012"
                        zFract="0.28653506"/>
                  <atom elementType="Cd"
                        id="a37"
                        x3="15.7461349"
                        xFract="0.99975986"
                        y3="9.09200469"
                        yFract="0.99991979"
                        z3="8.628882"
                        zFract="0.4314441"/>
                  <atom elementType="Cd"
                        id="a38"
                        x3="2.6257006"
                        xFract="0.16634672"
                        y3="1.52275389"
                        yFract="0.16746931"
                        z3="8.5999218"
                        zFract="0.42999609"/>
                  <atom elementType="Cd"
                        id="a39"
                        x3="5.2214198"
                        xFract="0.33206583"
                        y3="3.00499184"
                        yFract="0.33048276"
                        z3="8.551616"
                        zFract="0.4275808"/>
                  <atom elementType="Cd"
                        id="a40"
                        x3="10.50097091"
                        xFract="0.50028769"
                        y3="9.09024934"
                        yFract="0.99972674"
                        z3="8.6187194"
                        zFract="0.43093597"/>
                  <atom elementType="Cd"
                        id="a41"
                        x3="7.87430084"
                        xFract="0.66865366"
                        y3="1.47890937"
                        yFract="0.16264738"
                        z3="8.6035022"
                        zFract="0.43017511"/>
                  <atom elementType="Cd"
                        id="a42"
                        x3="10.52863584"
                        xFract="0.8374313"
                        y3="3.00705207"
                        yFract="0.33070934"
                        z3="8.5462344"
                        zFract="0.42731172"/>
                  <atom elementType="Cd"
                        id="a43"
                        x3="13.1259186"
                        xFract="0.99959576"
                        y3="4.55664116"
                        yFract="0.50112993"
                        z3="8.6093628"
                        zFract="0.43046814"/>
                  <atom elementType="Cd"
                        id="a44"
                        x3="5.2314918"
                        xFract="0.16361473"
                        y3="6.08579916"
                        yFract="0.66930355"
                        z3="8.4862078"
                        zFract="0.42431039"/>
                  <atom elementType="Cd"
                        id="a45"
                        x3="7.87304013"
                        xFract="0.33006752"
                        y3="7.63407317"
                        yFract="0.83957951"
                        z3="8.4986594"
                        zFract="0.42493297"/>
                  <atom elementType="Cd"
                        id="a46"
                        x3="7.86090478"
                        xFract="0.50405459"
                        y3="4.44901784"
                        yFract="0.48929374"
                        z3="8.1850796"
                        zFract="0.40925398"/>
                  <atom elementType="Cd"
                        id="a47"
                        x3="10.52648604"
                        xFract="0.66770036"
                        y3="6.08996509"
                        yFract="0.66976171"
                        z3="8.4560468"
                        zFract="0.42280234"/>
                  <atom elementType="Cd"
                        id="a48"
                        x3="13.12453195"
                        xFract="0.83348786"
                        y3="7.57498932"
                        yFract="0.83308159"
                        z3="8.5977382"
                        zFract="0.42988691"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.27985019"
                        xFract="0.32348488"
                        y3="4.99429564"
                        yFract="0.54926226"
                        z3="11.1855754"
                        zFract="0.55927877"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.62360734"
                        xFract="0.63937146"
                        y3="5.04130762"
                        yFract="0.55443254"
                        z3="11.1433134"
                        zFract="0.55716567"/>
                  <atom elementType="C"
                        id="a51"
                        x3="7.35056753"
                        xFract="0.42367357"
                        y3="5.02685426"
                        yFract="0.55284299"
                        z3="11.1908576"
                        zFract="0.55954288"/>
                  <atom elementType="C"
                        id="a52"
                        x3="8.56458768"
                        xFract="0.53830712"
                        y3="5.04493407"
                        yFract="0.55483137"
                        z3="11.1812368"
                        zFract="0.55906184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <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 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 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a30" 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="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" 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 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
               </bondArray>
               <formula concise="C2H2Cd48">
                  <atomArray count="2 2 48" elementType="C H Cd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5419.7494000000015</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">586.0000</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="3">PAW_PBE Cd 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cd H C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">112.41 1.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">12.00 1.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">48 2 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-59.13295994</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-59.11004939</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-59.12150467</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.0074</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3478483E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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="0.87495"
                        xFract="-0.00000012"
                        y3="1.51546"
                        yFract="0.16666714"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a2"
                        x3="3.49979"
                        xFract="0.33333286"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a3"
                        x3="3.49979"
                        xFract="0.16666627"
                        y3="3.03091"
                        yFract="0.33333319"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a4"
                        x3="6.12464"
                        xFract="0.49999965"
                        y3="1.51546"
                        yFract="0.16666714"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="8.74949"
                        xFract="0.83333358"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="8.74949"
                        xFract="0.66666699"
                        y3="3.03091"
                        yFract="0.33333319"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="3.49979"
                        xFract="-0.00000032"
                        y3="6.06182"
                        yFract="0.66666637"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="6.12464"
                        xFract="0.33333306"
                        y3="4.54637"
                        yFract="0.50000033"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a9"
                        x3="6.12464"
                        xFract="0.16666646"
                        y3="7.57728"
                        yFract="0.83333351"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a10"
                        x3="8.74949"
                        xFract="0.5000004"
                        y3="6.06182"
                        yFract="0.66666637"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="11.37433"
                        xFract="0.83333283"
                        y3="4.54637"
                        yFract="0.50000033"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="11.37433"
                        xFract="0.66666623"
                        y3="7.57728"
                        yFract="0.83333351"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a14"
                        x3="2.62485"
                        xFract="0.16666679"
                        y3="1.51546"
                        yFract="0.16666714"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a15"
                        x3="5.24969"
                        xFract="0.33333318"
                        y3="3.03091"
                        yFract="0.33333319"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a16"
                        x3="5.24969"
                        xFract="0.49999977"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a17"
                        x3="7.87454"
                        xFract="0.66666656"
                        y3="1.51546"
                        yFract="0.16666714"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a18"
                        x3="10.49938"
                        xFract="0.83333294"
                        y3="3.03091"
                        yFract="0.33333319"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a19"
                        x3="2.62485"
                        xFract="0.0000002"
                        y3="4.54637"
                        yFract="0.50000033"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a20"
                        x3="5.24969"
                        xFract="0.16666658"
                        y3="6.06182"
                        yFract="0.66666637"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a21"
                        x3="7.87454"
                        xFract="0.33333337"
                        y3="7.57728"
                        yFract="0.83333351"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a22"
                        x3="7.87454"
                        xFract="0.49999996"
                        y3="4.54637"
                        yFract="0.50000033"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a23"
                        x3="10.49938"
                        xFract="0.66666635"
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                        yFract="0.66666637"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a24"
                        x3="13.12423"
                        xFract="0.83333314"
                        y3="7.57728"
                        yFract="0.83333351"
                        z3="2.89016"
                        zFract="0.144508"/>
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                        id="a25"
                        x3="0.87407"
                        xFract="-0.00008668"
                        y3="1.51551"
                        yFract="0.16667264"
                        z3="5.76924"
                        zFract="0.288462"/>
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                        id="a26"
                        x3="3.50418"
                        xFract="0.3339264"
                        y3="-0.00319"
                        yFract="-0.00035083"
                        z3="5.73222"
                        zFract="0.286611"/>
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                        id="a27"
                        x3="3.50323"
                        xFract="0.16688283"
                        y3="3.03293"
                        yFract="0.33355534"
                        z3="5.76911"
                        zFract="0.2884555"/>
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                        id="a28"
                        x3="6.12638"
                        xFract="0.50007409"
                        y3="1.51712"
                        yFract="0.16684971"
                        z3="5.76863"
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                        id="a29"
                        x3="8.75215"
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                        y3="0.00539"
                        yFract="0.00059278"
                        z3="5.76771"
                        zFract="0.2883855"/>
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                        id="a30"
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                        z3="5.76426"
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                        xFract="-0.00000177"
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                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 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 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
               </bondArray>
               <formula concise="C2H2Cd48">
                  <atomArray count="2 2 48" elementType="C H Cd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5419.7494000000015</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
