<?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">2025-11-05T09:55:42.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.65796644</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.657966440546739</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.336937887</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="Cu"
                        id="a1"
                        x3="7.65796644"
                        xFract="0.88888889"
                        y3="1.47377631"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.55265545"
                        xFract="0.22222222"
                        y3="1.47377631"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.10531099"
                        xFract="0.55555556"
                        y3="1.47377631"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.93429421"
                        xFract="0.88888889"
                        y3="3.68444085"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.82898322"
                        xFract="0.22222222"
                        y3="3.68444085"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="6.38163875"
                        xFract="0.55555556"
                        y3="3.68444085"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.21062193"
                        xFract="0.88888889"
                        y3="5.89510532"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.10531095"
                        xFract="0.22222222"
                        y3="5.89510532"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.65796648"
                        xFract="0.55555556"
                        y3="5.89510532"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.08423454"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.55265545"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.08423454"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="5.10531099"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.08423454"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.27632773"
                        xFract="0.0000"
                        y3="2.21066447"
                        yFract="0.33333333"
                        z3="2.08423454"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.82898318"
                        xFract="0.33333333"
                        y3="2.21066447"
                        yFract="0.33333333"
                        z3="2.08423454"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="6.38163871"
                        xFract="0.66666667"
                        y3="2.21066447"
                        yFract="0.33333333"
                        z3="2.08423454"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.55265549"
                        xFract="0.0000"
                        y3="4.42132901"
                        yFract="0.66666667"
                        z3="2.08423454"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.10531095"
                        xFract="0.33333333"
                        y3="4.42132901"
                        yFract="0.66666667"
                        z3="2.08423454"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.65796648"
                        xFract="0.66666667"
                        y3="4.42132901"
                        yFract="0.66666667"
                        z3="2.08423454"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.283634"
                        xFract="0.11150584"
                        y3="0.7443073"
                        yFract="0.1122298"
                        z3="4.16398295"
                        zFract="0.20474975"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.82896813"
                        xFract="0.44424964"
                        y3="0.73944592"
                        yFract="0.11149678"
                        z3="4.16119984"
                        zFract="0.2046129"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.37575096"
                        xFract="0.77658915"
                        y3="0.74245625"
                        yFract="0.11195069"
                        z3="4.16449239"
                        zFract="0.2047748"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.55395329"
                        xFract="0.11113388"
                        y3="2.94949852"
                        yFract="0.44473785"
                        z3="4.16455604"
                        zFract="0.20477793"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.10504747"
                        xFract="0.44426513"
                        y3="2.94947471"
                        yFract="0.44473426"
                        z3="4.16363885"
                        zFract="0.20473283"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.65765009"
                        xFract="0.77758289"
                        y3="2.94958971"
                        yFract="0.4447516"
                        z3="4.1623444"
                        zFract="0.20466918"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.82920484"
                        xFract="0.11167102"
                        y3="5.15117439"
                        yFract="0.77671584"
                        z3="4.16737149"
                        zFract="0.20491637"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.38048523"
                        xFract="0.44395337"
                        y3="5.16273289"
                        yFract="0.77845868"
                        z3="4.16212924"
                        zFract="0.2046586"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.93602043"
                        xFract="0.77768211"
                        y3="5.16247603"
                        yFract="0.77841995"
                        z3="4.16371328"
                        zFract="0.20473649"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.65835849"
                        xFract="0.88814082"
                        y3="1.48437775"
                        yFract="0.22382075"
                        z3="6.22674819"
                        zFract="0.30617924"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.56462405"
                        xFract="0.22270749"
                        y3="1.48806992"
                        yFract="0.22437747"
                        z3="6.263978"
                        zFract="0.30800989"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.09573696"
                        xFract="0.55320015"
                        y3="1.48843574"
                        yFract="0.22443263"
                        z3="6.26110744"
                        zFract="0.30786874"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.9374334"
                        xFract="0.88859325"
                        y3="3.69379946"
                        yFract="0.55696669"
                        z3="6.2408791"
                        zFract="0.30687408"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.82991343"
                        xFract="0.22310022"
                        y3="3.67440625"
                        yFract="0.5540425"
                        z3="6.26864919"
                        zFract="0.30823958"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.37836757"
                        xFract="0.55429451"
                        y3="3.69550156"
                        yFract="0.55722334"
                        z3="6.23879925"
                        zFract="0.30677181"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="10.21243017"
                        xFract="0.88854273"
                        y3="5.90282874"
                        yFract="0.89005346"
                        z3="6.23088065"
                        zFract="0.30638244"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.10409976"
                        xFract="0.22133838"
                        y3="5.90473073"
                        yFract="0.89034025"
                        z3="6.2290908"
                        zFract="0.30629443"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.65783193"
                        xFract="0.55445336"
                        y3="5.90949184"
                        yFract="0.89105815"
                        z3="6.24250138"
                        zFract="0.30695385"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="7.65756007"
                        xFract="0.99905655"
                        y3="0.01181006"
                        yFract="0.00178077"
                        z3="8.30730296"
                        zFract="0.40848347"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="6.36730553"
                        xFract="0.33257231"
                        y3="6.6172619"
                        yFract="0.99777871"
                        z3="8.3121279"
                        zFract="0.40872072"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.94878832"
                        xFract="0.66984456"
                        y3="6.61494654"
                        yFract="0.99742959"
                        z3="8.30937285"
                        zFract="0.40858525"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.91340346"
                        xFract="0.99622337"
                        y3="2.22457388"
                        yFract="0.33543065"
                        z3="8.31228571"
                        zFract="0.40872848"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.82813924"
                        xFract="0.33299094"
                        y3="2.21374417"
                        yFract="0.3337977"
                        z3="8.4008065"
                        zFract="0.41308119"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.40466381"
                        xFract="0.6684645"
                        y3="2.22669871"
                        yFract="0.33575104"
                        z3="8.30916948"
                        zFract="0.40857525"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="10.20168444"
                        xFract="0.99726607"
                        y3="4.44211162"
                        yFract="0.66980036"
                        z3="8.31441885"
                        zFract="0.40883337"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.11450797"
                        xFract="0.33287334"
                        y3="4.44336003"
                        yFract="0.6699886"
                        z3="8.31385003"
                        zFract="0.4088054"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.65784644"
                        xFract="0.66585888"
                        y3="4.43183561"
                        yFract="0.6682509"
                        z3="8.32337788"
                        zFract="0.4092739"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.80000004"
                        xFract="0.33035264"
                        y3="2.20000003"
                        yFract="0.3317253"
                        z3="9.90000001"
                        zFract="0.48679895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" 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 a13" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a17" 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 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" 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 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" 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 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" 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 a29" order="S"/>
                  <bond atomRefs2="a19 a20" 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 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a25" 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 a26" order="S"/>
                  <bond atomRefs2="a24 a27" 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 a34" order="S"/>
                  <bond atomRefs2="a27 a36" 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 a37" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a41" 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 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" 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 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="HCu45">
                  <atomArray count="1 45" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2859.569999999999</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">496.0000</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="2">PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.55 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">45 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 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
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                        y3="2.21066449"
                        yFract="0.33333333"
                        z3="2.08423447"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="6.3816387"
                        xFract="0.66666667"
                        y3="2.21066449"
                        yFract="0.33333333"
                        z3="2.08423447"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.55265548"
                        xFract="0.0000"
                        y3="4.42132898"
                        yFract="0.66666667"
                        z3="2.08423447"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.10531096"
                        xFract="0.33333333"
                        y3="4.42132898"
                        yFract="0.66666667"
                        z3="2.08423447"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.65796644"
                        xFract="0.66666667"
                        y3="4.42132898"
                        yFract="0.66666667"
                        z3="2.08423447"
                        zFract="0.10248517"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.27504102"
                        xFract="0.11066154"
                        y3="0.7406226"
                        yFract="0.11167421"
                        z3="4.17201237"
                        zFract="0.20514457"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.82841595"
                        xFract="0.44427027"
                        y3="0.73821591"
                        yFract="0.11131131"
                        z3="4.15741529"
                        zFract="0.20442681"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.38337139"
                        xFract="0.77773274"
                        y3="0.74048667"
                        yFract="0.11165371"
                        z3="4.17318509"
                        zFract="0.20520223"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.55207006"
                        xFract="0.11062815"
                        y3="2.95294469"
                        yFract="0.44525748"
                        z3="4.15735959"
                        zFract="0.20442407"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.1067945"
                        xFract="0.44417678"
                        y3="2.95367256"
                        yFract="0.44536723"
                        z3="4.15728831"
                        zFract="0.20442056"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.65723335"
                        xFract="0.77745351"
                        y3="2.95058407"
                        yFract="0.44490153"
                        z3="4.1765762"
                        zFract="0.20536898"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.82902564"
                        xFract="0.11071961"
                        y3="5.16348349"
                        yFract="0.77857186"
                        z3="4.17286526"
                        zFract="0.20518651"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.38161192"
                        xFract="0.44413347"
                        y3="5.16229556"
                        yFract="0.77839274"
                        z3="4.17596846"
                        zFract="0.2053391"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.93465734"
                        xFract="0.77744021"
                        y3="5.16332364"
                        yFract="0.77854776"
                        z3="4.17611964"
                        zFract="0.20534653"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.65820607"
                        xFract="0.8879836"
                        y3="1.48619915"
                        yFract="0.22409539"
                        z3="6.26487079"
                        zFract="0.30805379"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.55723009"
                        xFract="0.22182082"
                        y3="1.48702395"
                        yFract="0.22421975"
                        z3="6.24331529"
                        zFract="0.30699387"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.09825907"
                        xFract="0.5535571"
                        y3="1.48806961"
                        yFract="0.22437742"
                        z3="6.24265983"
                        zFract="0.30696164"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.94109998"
                        xFract="0.88937525"
                        y3="3.68977766"
                        yFract="0.55636027"
                        z3="6.2567279"
                        zFract="0.30765339"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.82844377"
                        xFract="0.22194009"
                        y3="3.68724862"
                        yFract="0.55597893"
                        z3="6.24435289"
                        zFract="0.30704489"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.37326977"
                        xFract="0.55403964"
                        y3="3.6900525"
                        yFract="0.55640171"
                        z3="6.25805485"
                        zFract="0.30771864"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="10.20810637"
                        xFract="0.88787306"
                        y3="5.90422216"
                        yFract="0.89026356"
                        z3="6.26318432"
                        zFract="0.30797086"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.10669009"
                        xFract="0.22166372"
                        y3="5.90490197"
                        yFract="0.89036607"
                        z3="6.26339791"
                        zFract="0.30798137"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.6570137"
                        xFract="0.55398409"
                        y3="5.91429903"
                        yFract="0.891783"
                        z3="6.25824124"
                        zFract="0.3077278"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="7.65924276"
                        xFract="0.99946598"
                        y3="0.00929394"
                        yFract="0.00140138"
                        z3="8.33542393"
                        zFract="0.40986622"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="6.38342118"
                        xFract="0.33285607"
                        y3="6.64141127"
                        yFract="1.00142005"
                        z3="8.34322315"
                        zFract="0.41024972"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.93631951"
                        xFract="0.66632921"
                        y3="6.63997752"
                        yFract="1.00120387"
                        z3="8.3396675"
                        zFract="0.41007489"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.93516573"
                        xFract="0.99935857"
                        y3="2.22068192"
                        yFract="0.3348438"
                        z3="8.3433701"
                        zFract="0.41025695"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.83100561"
                        xFract="0.33276082"
                        y3="2.22176113"
                        yFract="0.33500653"
                        z3="8.33477099"
                        zFract="0.40983412"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.38629494"
                        xFract="0.66653164"
                        y3="2.22052026"
                        yFract="0.33481943"
                        z3="8.33996805"
                        zFract="0.41008967"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="10.21065609"
                        xFract="0.99915034"
                        y3="4.4326581"
                        yFract="0.66837492"
                        z3="8.33896741"
                        zFract="0.41004046"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.10891656"
                        xFract="0.33293807"
                        y3="4.43281686"
                        yFract="0.66839886"
                        z3="8.33965371"
                        zFract="0.41007421"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.65973177"
                        xFract="0.6661875"
                        y3="4.43074235"
                        yFract="0.66808605"
                        z3="8.32971707"
                        zFract="0.40958561"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.79167489"
                        xFract="0.32969686"
                        y3="2.19427867"
                        yFract="0.33086261"
                        z3="9.85059544"
                        zFract="0.48436965"/>
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               <bondArray>
                  <bond atomRefs2="a1 a4" 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 a13" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" 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 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" 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 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" 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 a29" order="S"/>
                  <bond atomRefs2="a19 a20" 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 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a30" 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 a26" order="S"/>
                  <bond atomRefs2="a24 a27" 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 a36" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a44" 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 a44" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="HCu45">
                  <atomArray count="1 45" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2859.569999999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
