<?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 Dec 16 2021 11:12:10) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-11-16T12:45:56.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.3155757</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.315575722148553</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.053</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="Pt"
                        id="a1"
                        x3="8.31557571"
                        xFract="0.88888889"
                        y3="1.60033327"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="2.77185855"
                        xFract="0.22222222"
                        y3="1.60033327"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.54371717"
                        xFract="0.55555556"
                        y3="1.60033327"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="9.70150496"
                        xFract="0.88888888"
                        y3="4.00083325"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.15778788"
                        xFract="0.22222222"
                        y3="4.00083325"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="6.9296465"
                        xFract="0.55555556"
                        y3="4.00083325"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="11.08743424"
                        xFract="0.88888888"
                        y3="6.40133316"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="5.54371716"
                        xFract="0.22222222"
                        y3="6.40133316"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="8.3155757"
                        xFract="0.55555555"
                        y3="6.40133316"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.26321308"
                        zFract="0.10750074"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="2.77185862"
                        xFract="0.33333334"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.26321308"
                        zFract="0.10750074"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.54371716"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.26321308"
                        zFract="0.10750074"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="9.70150503"
                        xFract="1.0000"
                        y3="2.40049998"
                        yFract="0.33333334"
                        z3="2.26321308"
                        zFract="0.10750074"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="4.15778787"
                        xFract="0.33333333"
                        y3="2.40049998"
                        yFract="0.33333334"
                        z3="2.26321308"
                        zFract="0.10750074"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="6.92964649"
                        xFract="0.66666667"
                        y3="2.40049998"
                        yFract="0.33333334"
                        z3="2.26321308"
                        zFract="0.10750074"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="11.08743431"
                        xFract="1.0000"
                        y3="4.80099989"
                        yFract="0.66666667"
                        z3="2.26321308"
                        zFract="0.10750074"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="5.54371715"
                        xFract="0.33333333"
                        y3="4.80099989"
                        yFract="0.66666667"
                        z3="2.26321308"
                        zFract="0.10750074"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="8.31557577"
                        xFract="0.66666667"
                        y3="4.80099989"
                        yFract="0.66666667"
                        z3="2.26321308"
                        zFract="0.10750074"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="1.39435724"
                        xFract="0.11162605"
                        y3="0.80734761"
                        yFract="0.11210826"
                        z3="4.57672283"
                        zFract="0.21739053"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="4.15301592"
                        xFract="0.44361089"
                        y3="0.8039071"
                        yFract="0.11163051"
                        z3="4.59142751"
                        zFract="0.21808899"/>
                  <atom elementType="Pt"
                        id="a21"
                        x3="6.92637825"
                        xFract="0.77713863"
                        y3="0.80371165"
                        yFract="0.11160337"
                        z3="4.56955533"
                        zFract="0.21705008"/>
                  <atom elementType="Pt"
                        id="a22"
                        x3="2.77244489"
                        xFract="0.11144358"
                        y3="3.19689354"
                        yFract="0.44392052"
                        z3="4.58508718"
                        zFract="0.21778783"/>
                  <atom elementType="Pt"
                        id="a23"
                        x3="5.5441577"
                        xFract="0.44449563"
                        y3="3.2006924"
                        yFract="0.44444803"
                        z3="4.57784811"
                        zFract="0.21744398"/>
                  <atom elementType="Pt"
                        id="a24"
                        x3="8.31656178"
                        xFract="0.77764707"
                        y3="3.20425707"
                        yFract="0.44494302"
                        z3="4.56950144"
                        zFract="0.21704752"/>
                  <atom elementType="Pt"
                        id="a25"
                        x3="4.15828254"
                        xFract="0.11127815"
                        y3="5.59961741"
                        yFract="0.77756267"
                        z3="4.56308954"
                        zFract="0.21674296"/>
                  <atom elementType="Pt"
                        id="a26"
                        x3="6.93592606"
                        xFract="0.44495766"
                        y3="5.60465126"
                        yFract="0.77826167"
                        z3="4.57252823"
                        zFract="0.21719129"/>
                  <atom elementType="Pt"
                        id="a27"
                        x3="9.69595981"
                        xFract="0.77684123"
                        y3="5.60505102"
                        yFract="0.77831718"
                        z3="4.57515627"
                        zFract="0.21731612"/>
                  <atom elementType="Pt"
                        id="a28"
                        x3="8.31765111"
                        xFract="0.88893216"
                        y3="1.60330476"
                        yFract="0.22263484"
                        z3="6.90400692"
                        zFract="0.32793459"/>
                  <atom elementType="Pt"
                        id="a29"
                        x3="2.78400445"
                        xFract="0.22312783"
                        y3="1.60832708"
                        yFract="0.22333224"
                        z3="6.99577316"
                        zFract="0.33229341"/>
                  <atom elementType="Pt"
                        id="a30"
                        x3="5.53541785"
                        xFract="0.55409177"
                        y3="1.6070414"
                        yFract="0.22315371"
                        z3="6.93306196"
                        zFract="0.32931468"/>
                  <atom elementType="Pt"
                        id="a31"
                        x3="9.70800541"
                        xFract="0.88948412"
                        y3="4.00351913"
                        yFract="0.55592852"
                        z3="6.91454606"
                        zFract="0.32843519"/>
                  <atom elementType="Pt"
                        id="a32"
                        x3="4.15845146"
                        xFract="0.22256056"
                        y3="3.9971095"
                        yFract="0.55503848"
                        z3="6.92559699"
                        zFract="0.3289601"/>
                  <atom elementType="Pt"
                        id="a33"
                        x3="6.93099342"
                        xFract="0.55550174"
                        y3="4.00394135"
                        yFract="0.55598715"
                        z3="6.91477995"
                        zFract="0.3284463"/>
                  <atom elementType="Pt"
                        id="a34"
                        x3="11.09071158"
                        xFract="0.88932269"
                        y3="6.40076151"
                        yFract="0.88880951"
                        z3="6.89716512"
                        zFract="0.32760961"/>
                  <atom elementType="Pt"
                        id="a35"
                        x3="5.54523413"
                        xFract="0.22189637"
                        y3="6.40865385"
                        yFract="0.88990544"
                        z3="6.89001889"
                        zFract="0.32727017"/>
                  <atom elementType="Pt"
                        id="a36"
                        x3="8.31645857"
                        xFract="0.55479455"
                        y3="6.41382301"
                        yFract="0.89062323"
                        z3="6.95116627"
                        zFract="0.33017462"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.16001069"
                        xFract="0.00055026"
                        y3="7.1974244"
                        yFract="0.99943409"
                        z3="8.99858253"
                        zFract="0.42742519"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="6.86886711"
                        xFract="0.33138002"
                        y3="7.12436043"
                        yFract="0.98928843"
                        z3="9.03762826"
                        zFract="0.42927983"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.77445524"
                        xFract="0.67597189"
                        y3="7.19383013"
                        yFract="0.99893499"
                        z3="9.0068953"
                        zFract="0.42782004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="9.62710807"
                        xFract="0.98864591"
                        y3="2.43517362"
                        yFract="0.33814812"
                        z3="9.01338026"
                        zFract="0.42812807"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.2625457"
                        xFract="0.33864652"
                        y3="2.50542"
                        yFract="0.34790253"
                        z3="9.10576503"
                        zFract="0.43251627"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.95498018"
                        xFract="0.67019043"
                        y3="2.39362651"
                        yFract="0.33237889"
                        z3="9.0083088"
                        zFract="0.42788718"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="11.08809944"
                        xFract="0.99850187"
                        y3="4.82372948"
                        yFract="0.6698229"
                        z3="9.00531464"
                        zFract="0.42774496"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.55675161"
                        xFract="0.33167466"
                        y3="4.84746606"
                        yFract="0.67311896"
                        z3="8.99262432"
                        zFract="0.42714218"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="8.31775861"
                        xFract="0.66806288"
                        y3="4.78467107"
                        yFract="0.66439925"
                        z3="9.01285204"
                        zFract="0.42810298"/>
                  <atom elementType="O"
                        id="a46"
                        x3="3.57742737"
                        xFract="0.33540355"
                        y3="1.36546874"
                        yFract="0.18960894"
                        z3="11.54453697"
                        zFract="0.54835591"/>
                  <atom elementType="C"
                        id="a47"
                        x3="4.1697033"
                        xFract="0.34205876"
                        y3="2.29546575"
                        yFract="0.31874829"
                        z3="11.02057601"
                        zFract="0.5234682"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.66458121"
                        xFract="0.3482731"
                        y3="3.0631143"
                        yFract="0.42534394"
                        z3="11.66699196"
                        zFract="0.55417242"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
               </bondArray>
               <formula concise="CHCu9OPt36">
                  <atomArray count="1 1 9 1 36" elementType="C H Cu O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7622.732100000008</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">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</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">470.0000</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 Pt 04Feb2005|PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Pt Cu O C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">195.08 63.55 16.00 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 11.00 6.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">36 9 1 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">4 4 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="10">1 2 3 4 5 6 7 8 9 10</array>
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                          dictRef="cc:force"
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                            units="nonsi:electronvolt">-266.69425606</array>
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                            size="1"
                            units="nonsi:electronvolt">-266.71800384</array>
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                            size="1"
                            units="nonsi:electronvolt">3.0321</array>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.053</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                        x3="3.65447"
                        xFract="0.33761493"
                        y3="1.46706"
                        yFract="0.2037159"
                        z3="11.68013"
                        zFract="0.55479647"/>
                  <atom elementType="C"
                        id="a47"
                        x3="4.2031"
                        xFract="0.34181857"
                        y3="2.35677"
                        yFract="0.327261"
                        z3="11.05761"
                        zFract="0.52522728"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.72056"
                        xFract="0.34691244"
                        y3="3.17967"
                        yFract="0.44152886"
                        z3="11.61363"
                        zFract="0.55163777"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
               </bondArray>
               <formula concise="CHCu9OPt36">
                  <atomArray count="1 1 9 1 36" elementType="C H Cu O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7622.732100000008</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
