<?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="1.29840063"
                        xFract="0.16980431"
                        y3="1.27576667"
                        yFract="0.16684425"
                        z3="13.61537698"
                        zFract="0.53589376"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.80616148"
                        xFract="0.49776826"
                        y3="1.24353772"
                        yFract="0.16262936"
                        z3="13.64077317"
                        zFract="0.53689334"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34786448"
                        xFract="0.83017115"
                        y3="1.27807996"
                        yFract="0.16714678"
                        z3="13.61410257"
                        zFract="0.5358436"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="1.26953872"
                        xFract="0.16602976"
                        y3="3.84610089"
                        yFract="0.50299152"
                        z3="13.6896204"
                        zFract="0.53881594"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.80108485"
                        xFract="0.49710434"
                        y3="3.8295438"
                        yFract="0.50082619"
                        z3="13.54024306"
                        zFract="0.53293653"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.38661609"
                        xFract="0.83523907"
                        y3="3.81248732"
                        yFract="0.49859555"
                        z3="13.6314021"
                        zFract="0.5365245"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.22923113"
                        xFract="0.16075835"
                        y3="6.36700011"
                        yFract="0.8326737"
                        z3="13.64607406"
                        zFract="0.53710198"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.81460875"
                        xFract="0.49887299"
                        y3="6.35743676"
                        yFract="0.83142301"
                        z3="13.6363008"
                        zFract="0.53671731"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.35549495"
                        xFract="0.83116906"
                        y3="6.38269093"
                        yFract="0.83472574"
                        z3="13.68882948"
                        zFract="0.53878481"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.62883869"
                        xFract="0.99769644"
                        y3="0.05403817"
                        yFract="0.00706709"
                        z3="15.4804152"
                        zFract="0.60930064"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.51011657"
                        xFract="0.32827203"
                        y3="7.61627932"
                        yFract="0.99605393"
                        z3="15.46717365"
                        zFract="0.60877946"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.07304061"
                        xFract="0.6634502"
                        y3="7.61787437"
                        yFract="0.99626253"
                        z3="15.52692754"
                        zFract="0.61113134"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.01423487"
                        xFract="0.00186163"
                        y3="2.5379963"
                        yFract="0.33191813"
                        z3="15.4736613"
                        zFract="0.60903481"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.58510105"
                        xFract="0.33807847"
                        y3="2.55658666"
                        yFract="0.33434937"
                        z3="15.44673384"
                        zFract="0.60797496"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.09530807"
                        xFract="0.66636233"
                        y3="2.55295582"
                        yFract="0.33387453"
                        z3="15.4121828"
                        zFract="0.60661505"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="7.58895992"
                        xFract="0.99248111"
                        y3="5.09615285"
                        yFract="0.66647281"
                        z3="15.54037386"
                        zFract="0.61166058"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="2.53571758"
                        xFract="0.33162012"
                        y3="5.09119887"
                        yFract="0.66582493"
                        z3="15.54347375"
                        zFract="0.61178259"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.03286056"
                        xFract="0.65819547"
                        y3="5.04065352"
                        yFract="0.65921463"
                        z3="15.43205731"
                        zFract="0.6073973"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.13772408"
                        xFract="0.0180115"
                        y3="1.36879854"
                        yFract="0.17901092"
                        z3="17.02389533"
                        zFract="0.67005117"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.86194048"
                        xFract="0.63584261"
                        y3="0.39009105"
                        yFract="0.05101595"
                        z3="17.32633578"
                        zFract="0.68195506"/>
                  <atom elementType="C"
                        id="a39"
                        x3="7.19161406"
                        xFract="0.94051638"
                        y3="4.9595398"
                        yFract="0.64860661"
                        z3="17.3497172"
                        zFract="0.68287534"/>
                  <atom elementType="C"
                        id="a40"
                        x3="3.88534371"
                        xFract="0.50812368"
                        y3="3.64498856"
                        yFract="0.47669013"
                        z3="16.66862284"
                        zFract="0.65606784"/>
                  <atom elementType="C"
                        id="a41"
                        x3="2.33525122"
                        xFract="0.30540321"
                        y3="6.43608519"
                        yFract="0.84170862"
                        z3="17.02869544"
                        zFract="0.6702401"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.208505"
                        xFract="0.0272682"
                        y3="1.30059929"
                        yFract="0.17009185"
                        z3="18.19088519"
                        zFract="0.71598325"/>
                  <atom elementType="O"
                        id="a43"
                        x3="4.71973572"
                        xFract="0.61724513"
                        y3="0.67953651"
                        yFract="0.08886951"
                        z3="18.43445972"
                        zFract="0.72557021"/>
                  <atom elementType="O"
                        id="a44"
                        x3="6.97367869"
                        xFract="0.91201488"
                        y3="4.83876446"
                        yFract="0.63281166"
                        z3="18.47869027"
                        zFract="0.7273111"/>
                  <atom elementType="O"
                        id="a45"
                        x3="3.91245222"
                        xFract="0.51166892"
                        y3="3.69291293"
                        yFract="0.48295766"
                        z3="17.86554477"
                        zFract="0.70317803"/>
                  <atom elementType="O"
                        id="a46"
                        x3="2.23302632"
                        xFract="0.29203428"
                        y3="6.407834"
                        yFract="0.83801394"
                        z3="18.19528007"
                        zFract="0.71615623"/>
               </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="a35 a40" 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">-204.79964745</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-204.79024958</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-204.79651483</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7148</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.9085713E-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"
                        zFract="0.4645315"/>
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                        id="a19"
                        x3="1.30785876"
                        xFract="0.17104124"
                        y3="1.28327991"
                        yFract="0.16782683"
                        z3="13.60446012"
                        zFract="0.53546408"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.81415548"
                        xFract="0.49881371"
                        y3="1.23973397"
                        yFract="0.16213191"
                        z3="13.63939387"
                        zFract="0.53683905"/>
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                        id="a21"
                        x3="6.35423174"
                        xFract="0.83100386"
                        y3="1.27393402"
                        yFract="0.16660458"
                        z3="13.62055115"
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                        id="a22"
                        x3="1.27295226"
                        xFract="0.16647618"
                        y3="3.86487018"
                        yFract="0.50544616"
                        z3="13.69773313"
                        zFract="0.53913525"/>
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                        id="a23"
                        x3="3.80353095"
                        xFract="0.49742424"
                        y3="3.83731841"
                        yFract="0.50184295"
                        z3="13.53423305"
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                        id="a24"
                        x3="6.37979886"
                        xFract="0.83434752"
                        y3="3.81671741"
                        yFract="0.49914876"
                        z3="13.63617076"
                        zFract="0.53671219"/>
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                        id="a25"
                        x3="1.2282857"
                        xFract="0.16063471"
                        y3="6.37025285"
                        yFract="0.83309909"
                        z3="13.64145098"
                        zFract="0.53692002"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.830934"
                        xFract="0.501008"
                        y3="6.35844902"
                        yFract="0.83155539"
                        z3="13.62650314"
                        zFract="0.53633168"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.36181797"
                        xFract="0.83199598"
                        y3="6.38531537"
                        yFract="0.83506896"
                        z3="13.6969075"
                        zFract="0.53910276"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.01126985"
                        xFract="0.00147387"
                        y3="0.07638441"
                        yFract="0.00998952"
                        z3="15.49915901"
                        zFract="0.61003839"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.53269567"
                        xFract="0.33122492"
                        y3="7.63338805"
                        yFract="0.9982914"
                        z3="15.46979481"
                        zFract="0.60888263"/>
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                        id="a30"
                        x3="5.09046484"
                        xFract="0.66572893"
                        y3="7.618374"
                        yFract="0.99632787"
                        z3="15.51883473"
                        zFract="0.61081281"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.0174988"
                        xFract="0.00228849"
                        y3="2.55930073"
                        yFract="0.33470432"
                        z3="15.46706462"
                        zFract="0.60877517"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.60456643"
                        xFract="0.34062415"
                        y3="2.56591732"
                        yFract="0.33556963"
                        z3="15.44743666"
                        zFract="0.60800262"/>
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                        id="a33"
                        x3="5.10327874"
                        xFract="0.66740473"
                        y3="2.54282424"
                        yFract="0.33254953"
                        z3="15.41903353"
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                        id="a34"
                        x3="7.58699873"
                        xFract="0.99222463"
                        y3="5.11290081"
                        yFract="0.6686631"
                        z3="15.53295255"
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                        id="a35"
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                        yFract="0.66868268"
                        z3="15.54647273"
                        zFract="0.61190063"/>
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                        id="a36"
                        x3="5.04051721"
                        xFract="0.6591968"
                        y3="5.03212714"
                        yFract="0.65809955"
                        z3="15.43700822"
                        zFract="0.60759217"/>
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                        id="a37"
                        x3="0.23744173"
                        xFract="0.03105253"
                        y3="1.41626474"
                        yFract="0.18521853"
                        z3="17.01665837"
                        zFract="0.66976633"/>
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                        id="a38"
                        x3="5.02634225"
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                        y3="0.28654036"
                        yFract="0.03747363"
                        z3="17.35550814"
                        zFract="0.68310327"/>
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                        id="a39"
                        x3="7.19205094"
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                        y3="4.99882462"
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                        z3="17.34113403"
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                        id="a40"
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                        z3="17.03896809"
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                        xFract="0.04574232"
                        y3="1.35216846"
                        yFract="0.17683604"
                        z3="18.1804808"
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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"/>
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                  <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>
