<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-23T12:20:45.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.646452753</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.646452753</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.406858593</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.27440882"
                        xFract="0.16666667"
                        y3="1.27440882"
                        yFract="0.16666667"
                        z3="10.00000006"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.82322638"
                        xFract="0.5000"
                        y3="1.27440882"
                        yFract="0.16666667"
                        z3="10.00000006"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.37204394"
                        xFract="0.83333333"
                        y3="1.27440882"
                        yFract="0.16666667"
                        z3="10.00000006"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.27440882"
                        xFract="0.16666667"
                        y3="3.82322638"
                        yFract="0.5000"
                        z3="10.00000006"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.82322638"
                        xFract="0.5000"
                        y3="3.82322638"
                        yFract="0.5000"
                        z3="10.00000006"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="6.37204394"
                        xFract="0.83333333"
                        y3="3.82322638"
                        yFract="0.5000"
                        z3="10.00000006"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.27440882"
                        xFract="0.16666667"
                        y3="6.37204394"
                        yFract="0.83333333"
                        z3="10.00000006"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.82322638"
                        xFract="0.5000"
                        y3="6.37204394"
                        yFract="0.83333333"
                        z3="10.00000006"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.37204394"
                        xFract="0.83333333"
                        y3="6.37204394"
                        yFract="0.83333333"
                        z3="10.00000006"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="11.80228613"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.54881756"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="11.80228613"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="5.09763519"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="11.80228613"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.54881756"
                        yFract="0.33333333"
                        z3="11.80228613"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.54881756"
                        xFract="0.33333333"
                        y3="2.54881756"
                        yFract="0.33333333"
                        z3="11.80228613"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.09763519"
                        xFract="0.66666667"
                        y3="2.54881756"
                        yFract="0.33333333"
                        z3="11.80228613"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.09763519"
                        yFract="0.66666667"
                        z3="11.80228613"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.54881756"
                        xFract="0.33333333"
                        y3="5.09763519"
                        yFract="0.66666667"
                        z3="11.80228613"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.09763519"
                        xFract="0.66666667"
                        y3="5.09763519"
                        yFract="0.66666667"
                        z3="11.80228613"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.31118053"
                        xFract="0.17147566"
                        y3="1.26846554"
                        yFract="0.16588941"
                        z3="13.6110507"
                        zFract="0.53572348"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.81160193"
                        xFract="0.49847976"
                        y3="1.24251294"
                        yFract="0.16249534"
                        z3="13.65406273"
                        zFract="0.53741641"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34839009"
                        xFract="0.83023989"
                        y3="1.26856096"
                        yFract="0.16590189"
                        z3="13.6122466"
                        zFract="0.53577055"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="1.26868866"
                        xFract="0.16591859"
                        y3="3.83823858"
                        yFract="0.50196329"
                        z3="13.68674408"
                        zFract="0.53870273"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.80080881"
                        xFract="0.49706824"
                        y3="3.84134679"
                        yFract="0.50236978"
                        z3="13.53511316"
                        zFract="0.53273462"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.37645969"
                        xFract="0.83391082"
                        y3="3.80141701"
                        yFract="0.49714778"
                        z3="13.63622331"
                        zFract="0.53671426"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.22880017"
                        xFract="0.16070199"
                        y3="6.35581755"
                        yFract="0.83121125"
                        z3="13.63993855"
                        zFract="0.53686049"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.81876475"
                        xFract="0.49941651"
                        y3="6.36015806"
                        yFract="0.8317789"
                        z3="13.63017139"
                        zFract="0.53647606"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.35670041"
                        xFract="0.83132671"
                        y3="6.36983396"
                        yFract="0.83304431"
                        z3="13.6909601"
                        zFract="0.53886867"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.62577636"
                        xFract="0.99729595"
                        y3="0.08286209"
                        yFract="0.01083667"
                        z3="15.4743831"
                        zFract="0.60906322"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.5103845"
                        xFract="0.32830707"
                        y3="7.60390193"
                        yFract="0.99443522"
                        z3="15.47519104"
                        zFract="0.60909502"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.06703768"
                        xFract="0.66266514"
                        y3="7.61934225"
                        yFract="0.9964545"
                        z3="15.53715863"
                        zFract="0.61153403"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.00570678"
                        xFract="0.00074633"
                        y3="2.55005032"
                        yFract="0.33349455"
                        z3="15.47010738"
                        zFract="0.60889493"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.58131353"
                        xFract="0.33758314"
                        y3="2.55973104"
                        yFract="0.33476059"
                        z3="15.45055528"
                        zFract="0.60812537"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.08361076"
                        xFract="0.66483256"
                        y3="2.54088857"
                        yFract="0.33229638"
                        z3="15.41728551"
                        zFract="0.60681589"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="7.60332324"
                        xFract="0.99435954"
                        y3="5.10840232"
                        yFract="0.66807479"
                        z3="15.52674054"
                        zFract="0.61112398"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="2.54618718"
                        xFract="0.33298933"
                        y3="5.09021638"
                        yFract="0.66569644"
                        z3="15.5477698"
                        zFract="0.61195168"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.03831975"
                        xFract="0.65890942"
                        y3="5.03215204"
                        yFract="0.65810281"
                        z3="15.43787192"
                        zFract="0.60762616"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.1850632"
                        xFract="0.02420249"
                        y3="1.41218375"
                        yFract="0.18468482"
                        z3="17.02380793"
                        zFract="0.67004773"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.02605706"
                        xFract="0.65730571"
                        y3="0.13042906"
                        yFract="0.01705746"
                        z3="17.37067887"
                        zFract="0.68370038"/>
                  <atom elementType="C"
                        id="a39"
                        x3="7.15388853"
                        xFract="0.93558265"
                        y3="4.94863473"
                        yFract="0.64718045"
                        z3="17.32040378"
                        zFract="0.68172158"/>
                  <atom elementType="C"
                        id="a40"
                        x3="3.88183177"
                        xFract="0.50766439"
                        y3="3.61254366"
                        yFract="0.472447"
                        z3="16.68216241"
                        zFract="0.65660075"/>
                  <atom elementType="C"
                        id="a41"
                        x3="2.33018452"
                        xFract="0.30474059"
                        y3="6.4255532"
                        yFract="0.84033125"
                        z3="17.04965534"
                        zFract="0.67106507"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.27148646"
                        xFract="0.03550489"
                        y3="1.35235033"
                        yFract="0.17685983"
                        z3="18.1900681"
                        zFract="0.71595109"/>
                  <atom elementType="O"
                        id="a43"
                        x3="4.96623863"
                        xFract="0.64948268"
                        y3="0.26925416"
                        yFract="0.03521295"
                        z3="18.51316535"
                        zFract="0.72866802"/>
                  <atom elementType="O"
                        id="a44"
                        x3="6.87846017"
                        xFract="0.89956224"
                        y3="4.78180213"
                        yFract="0.62536215"
                        z3="18.42843652"
                        zFract="0.72533314"/>
                  <atom elementType="O"
                        id="a45"
                        x3="3.90497598"
                        xFract="0.51069118"
                        y3="3.66990468"
                        yFract="0.47994865"
                        z3="17.87488332"
                        zFract="0.70354559"/>
                  <atom elementType="O"
                        id="a46"
                        x3="2.19281508"
                        xFract="0.28677547"
                        y3="6.41576123"
                        yFract="0.83905066"
                        z3="18.20946827"
                        zFract="0.71671467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" 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 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
               </bondArray>
               <formula concise="C5Cu36O5">
                  <atomArray count="5 36 5" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2427.7065000000002</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-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">446.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.55 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">36 5 5</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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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
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                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-204.80479707</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-204.79487119</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-204.80148844</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7057</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.5804230E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.646452752699907</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.646452752699907</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.406858593456647</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.27440879"
                        xFract="0.16666667"
                        y3="1.27440879"
                        yFract="0.16666667"
                        z3="10.0000"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.82322638"
                        xFract="0.5000"
                        y3="1.27440879"
                        yFract="0.16666667"
                        z3="10.0000"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.37204396"
                        xFract="0.83333333"
                        y3="1.27440879"
                        yFract="0.16666667"
                        z3="10.0000"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.27440879"
                        xFract="0.16666667"
                        y3="3.82322638"
                        yFract="0.5000"
                        z3="10.0000"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.82322638"
                        xFract="0.5000"
                        y3="3.82322638"
                        yFract="0.5000"
                        z3="10.0000"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="6.37204396"
                        xFract="0.83333333"
                        y3="3.82322638"
                        yFract="0.5000"
                        z3="10.0000"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.27440879"
                        xFract="0.16666667"
                        y3="6.37204396"
                        yFract="0.83333333"
                        z3="10.0000"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.82322638"
                        xFract="0.5000"
                        y3="6.37204396"
                        yFract="0.83333333"
                        z3="10.0000"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.37204396"
                        xFract="0.83333333"
                        y3="6.37204396"
                        yFract="0.83333333"
                        z3="10.0000"
                        zFract="0.39359451"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="11.8022862"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.54881758"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="11.8022862"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="5.09763517"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="11.8022862"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.54881758"
                        yFract="0.33333333"
                        z3="11.8022862"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.54881758"
                        xFract="0.33333333"
                        y3="2.54881758"
                        yFract="0.33333333"
                        z3="11.8022862"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.09763517"
                        xFract="0.66666667"
                        y3="2.54881758"
                        yFract="0.33333333"
                        z3="11.8022862"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.09763517"
                        yFract="0.66666667"
                        z3="11.8022862"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.54881758"
                        xFract="0.33333333"
                        y3="5.09763517"
                        yFract="0.66666667"
                        z3="11.8022862"
                        zFract="0.4645315"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.09763517"
                        xFract="0.66666667"
                        y3="5.09763517"
                        yFract="0.66666667"
                        z3="11.8022862"
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                        id="a19"
                        x3="1.30682353"
                        xFract="0.17090585"
                        y3="1.27999804"
                        yFract="0.16739763"
                        z3="13.61045954"
                        zFract="0.53570021"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.81358759"
                        xFract="0.49873944"
                        y3="1.23138447"
                        yFract="0.16103996"
                        z3="13.65608592"
                        zFract="0.53749604"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34862888"
                        xFract="0.83027112"
                        y3="1.27381671"
                        yFract="0.16658923"
                        z3="13.61943717"
                        zFract="0.53605357"/>
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                        id="a22"
                        x3="1.27447859"
                        xFract="0.16667579"
                        y3="3.85197314"
                        yFract="0.50375949"
                        z3="13.69121496"
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                  <atom elementType="Cu"
                        id="a23"
                        x3="3.80830326"
                        xFract="0.49804836"
                        y3="3.82627312"
                        yFract="0.50039845"
                        z3="13.53219229"
                        zFract="0.53261966"/>
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                        id="a24"
                        x3="6.38194197"
                        xFract="0.83462779"
                        y3="3.81377562"
                        yFract="0.49876403"
                        z3="13.633411"
                        zFract="0.53660357"/>
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                        id="a25"
                        x3="1.22815133"
                        xFract="0.16061713"
                        y3="6.36777534"
                        yFract="0.83277508"
                        z3="13.64085757"
                        zFract="0.53689666"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.82452368"
                        xFract="0.50016966"
                        y3="6.34963045"
                        yFract="0.8304021"
                        z3="13.62836023"
                        zFract="0.53640477"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3602907"
                        xFract="0.83179625"
                        y3="6.38247577"
                        yFract="0.8346976"
                        z3="13.69013644"
                        zFract="0.53883625"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-0.00004388"
                        xFract="-0.00000574"
                        y3="0.07165984"
                        yFract="0.00937165"
                        z3="15.487878"
                        zFract="0.60959437"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.52749026"
                        xFract="0.33054415"
                        y3="7.61651049"
                        yFract="0.99608416"
                        z3="15.46531569"
                        zFract="0.60870633"/>
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                        id="a30"
                        x3="5.08743835"
                        xFract="0.66533313"
                        y3="7.60552748"
                        yFract="0.99464781"
                        z3="15.51713396"
                        zFract="0.61074587"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.01391525"
                        xFract="0.00181983"
                        y3="2.55354992"
                        yFract="0.33395223"
                        z3="15.46445234"
                        zFract="0.60867235"/>
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                        id="a32"
                        x3="2.59041621"
                        xFract="0.33877358"
                        y3="2.56480467"
                        yFract="0.33542412"
                        z3="15.45411489"
                        zFract="0.60826547"/>
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                        id="a33"
                        x3="5.09281945"
                        xFract="0.66603687"
                        y3="2.54166794"
                        yFract="0.33239831"
                        z3="15.4167595"
                        zFract="0.60679519"/>
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                        id="a34"
                        x3="7.58199993"
                        xFract="0.99157089"
                        y3="5.10426114"
                        yFract="0.66753321"
                        z3="15.53499587"
                        zFract="0.61144891"/>
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                        xFract="0.33150755"
                        y3="5.09825606"
                        yFract="0.66674787"
                        z3="15.54343316"
                        zFract="0.61178099"/>
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                        id="a36"
                        x3="5.02963455"
                        xFract="0.65777357"
                        y3="5.02685273"
                        yFract="0.65740977"
                        z3="15.43511386"
                        zFract="0.6075176"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.20728833"
                        xFract="0.02710908"
                        y3="1.41146236"
                        yFract="0.18459048"
                        z3="17.01938532"
                        zFract="0.66987366"/>
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                        id="a38"
                        x3="5.05107647"
                        xFract="0.66057774"
                        y3="0.12939779"
                        yFract="0.01692259"
                        z3="17.37036244"
                        zFract="0.68368793"/>
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                        xFract="0.93456039"
                        y3="4.95208407"
                        yFract="0.64763155"
                        z3="17.33537992"
                        zFract="0.68231103"/>
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                        id="a40"
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                        xFract="0.50826761"
                        y3="3.61011179"
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                        z3="16.6900499"
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                        y3="6.44737948"
                        yFract="0.84318568"
                        z3="17.02405772"
                        zFract="0.67005756"/>
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                        xFract="0.04146049"
                        y3="1.35650229"
                        yFract="0.17740282"
                        z3="18.18418571"
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                        x3="4.99684607"
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                        z3="17.88589378"
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               <bondArray>
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
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                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" 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 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" 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="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
               </bondArray>
               <formula concise="C5Cu36O5">
                  <atomArray count="5 36 5" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2427.7065000000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
