<?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="1.27013644"
                        xFract="0.16610793"
                        y3="1.2558992"
                        yFract="0.16424599"
                        z3="13.65773758"
                        zFract="0.53756105"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.8449748"
                        xFract="0.50284425"
                        y3="1.29884451"
                        yFract="0.16986236"
                        z3="13.57895854"
                        zFract="0.53446035"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.37608616"
                        xFract="0.83386197"
                        y3="1.24261854"
                        yFract="0.16250915"
                        z3="13.68552125"
                        zFract="0.5386546"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="1.26922299"
                        xFract="0.16598847"
                        y3="3.86924021"
                        yFract="0.50601767"
                        z3="13.60734537"
                        zFract="0.53557764"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.78784257"
                        xFract="0.49537252"
                        y3="3.86162227"
                        yFract="0.5050214"
                        z3="13.60503893"
                        zFract="0.53548686"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.35935021"
                        xFract="0.83167325"
                        y3="3.8014658"
                        yFract="0.49715416"
                        z3="13.57068708"
                        zFract="0.53413479"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.2625936"
                        xFract="0.16512148"
                        y3="6.4011721"
                        yFract="0.8371427"
                        z3="13.69749195"
                        zFract="0.53912576"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.8101319"
                        xFract="0.49828751"
                        y3="6.362272"
                        yFract="0.83205536"
                        z3="13.6402414"
                        zFract="0.53687241"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.36666099"
                        xFract="0.83262935"
                        y3="6.35208555"
                        yFract="0.83072318"
                        z3="13.71721097"
                        zFract="0.53990189"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.04160504"
                        xFract="0.00544109"
                        y3="7.60066885"
                        yFract="0.9940124"
                        z3="15.5692673"
                        zFract="0.61279781"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.62386757"
                        xFract="0.34314834"
                        y3="0.12725724"
                        yFract="0.01664265"
                        z3="15.48641503"
                        zFract="0.60953679"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.10150491"
                        xFract="0.66717275"
                        y3="7.61351313"
                        yFract="0.99569217"
                        z3="15.50103642"
                        zFract="0.61011228"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.00460997"
                        xFract="0.00060289"
                        y3="2.54038887"
                        yFract="0.33223103"
                        z3="15.44794193"
                        zFract="0.60802251"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.53348191"
                        xFract="0.33132774"
                        y3="2.61871095"
                        yFract="0.34247396"
                        z3="15.33855347"
                        zFract="0.60371704"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.09403134"
                        xFract="0.66619536"
                        y3="2.53472668"
                        yFract="0.33149053"
                        z3="15.40868656"
                        zFract="0.60647744"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="7.56622854"
                        xFract="0.98950831"
                        y3="5.03100836"
                        yFract="0.65795324"
                        z3="15.50461549"
                        zFract="0.61025315"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="2.47371823"
                        xFract="0.32351187"
                        y3="5.20540713"
                        yFract="0.68076104"
                        z3="15.52851369"
                        zFract="0.61119377"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.03683962"
                        xFract="0.65871585"
                        y3="5.04071462"
                        yFract="0.65922262"
                        z3="15.49385975"
                        zFract="0.60982981"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.05739443"
                        xFract="0.00750602"
                        y3="0.26232479"
                        yFract="0.03430673"
                        z3="17.38516663"
                        zFract="0.68427061"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.7890827"
                        xFract="0.6263143"
                        y3="3.72050913"
                        yFract="0.48656668"
                        z3="16.95201399"
                        zFract="0.66722196"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.93861326"
                        xFract="0.51509025"
                        y3="0.39965699"
                        yFract="0.05226698"
                        z3="16.99943665"
                        zFract="0.66908849"/>
                  <atom elementType="C"
                        id="a40"
                        x3="2.35642638"
                        xFract="0.30817249"
                        y3="5.46293522"
                        yFract="0.71444046"
                        z3="17.37168321"
                        zFract="0.68373991"/>
                  <atom elementType="C"
                        id="a41"
                        x3="0.005939"
                        xFract="0.0007767"
                        y3="3.69599667"
                        yFract="0.48336095"
                        z3="17.02401753"
                        zFract="0.67005598"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.09034207"
                        xFract="0.0118149"
                        y3="0.52367978"
                        yFract="0.06848663"
                        z3="18.50837615"
                        zFract="0.72847952"/>
                  <atom elementType="O"
                        id="a43"
                        x3="4.63157258"
                        xFract="0.60571519"
                        y3="3.63524162"
                        yFract="0.47541543"
                        z3="18.11178449"
                        zFract="0.71286989"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.90717946"
                        xFract="0.51097935"
                        y3="0.60764227"
                        yFract="0.07946721"
                        z3="18.15307089"
                        zFract="0.7144949"/>
                  <atom elementType="O"
                        id="a45"
                        x3="2.26178463"
                        xFract="0.29579528"
                        y3="5.6483055"
                        yFract="0.73868311"
                        z3="18.50790638"
                        zFract="0.72846103"/>
                  <atom elementType="O"
                        id="a46"
                        x3="0.00956885"
                        xFract="0.00125141"
                        y3="3.65415008"
                        yFract="0.47788827"
                        z3="18.19523332"
                        zFract="0.71615439"/>
               </atomArray>
               <bondArray>
                  <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="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" 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 a18" order="S"/>
                  <bond atomRefs2="a5 a8" 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 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 a12" order="S"/>
                  <bond atomRefs2="a11 a20" 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 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" 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">-204.70196336</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-204.68018144</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-204.69470272</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7068</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2837051E-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"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.27288695"
                        xFract="0.16646764"
                        y3="1.25831867"
                        yFract="0.16456241"
                        z3="13.65194638"
                        zFract="0.53733311"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.84218013"
                        xFract="0.50247876"
                        y3="1.29550328"
                        yFract="0.1694254"
                        z3="13.57495907"
                        zFract="0.53430293"/>
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                        id="a21"
                        x3="6.3751174"
                        xFract="0.83373528"
                        y3="1.24426393"
                        yFract="0.16272433"
                        z3="13.68304111"
                        zFract="0.53855698"/>
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                        id="a22"
                        x3="1.27205223"
                        xFract="0.16635848"
                        y3="3.87163424"
                        yFract="0.50633076"
                        z3="13.60266725"
                        zFract="0.53539351"/>
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                        id="a23"
                        x3="3.79244249"
                        xFract="0.4959741"
                        y3="3.85684327"
                        yFract="0.5043964"
                        z3="13.6084555"
                        zFract="0.53562133"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.36090366"
                        xFract="0.83187641"
                        y3="3.80503939"
                        yFract="0.49762151"
                        z3="13.56529205"
                        zFract="0.53392244"/>
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                        id="a25"
                        x3="1.26361158"
                        xFract="0.16525461"
                        y3="6.39088458"
                        yFract="0.8357973"
                        z3="13.68845848"
                        zFract="0.53877021"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.81256597"
                        xFract="0.49860584"
                        y3="6.3652611"
                        yFract="0.83244627"
                        z3="13.63624186"
                        zFract="0.53671499"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.37144199"
                        xFract="0.83325461"
                        y3="6.33961507"
                        yFract="0.8290923"
                        z3="13.70949956"
                        zFract="0.53959837"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.03779768"
                        xFract="0.00494317"
                        y3="7.59739694"
                        yFract="0.9935845"
                        z3="15.56229896"
                        zFract="0.61252354"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.61793685"
                        xFract="0.34237272"
                        y3="0.1240671"
                        yFract="0.01622545"
                        z3="15.48689825"
                        zFract="0.60955581"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.10233647"
                        xFract="0.6672815"
                        y3="7.61218038"
                        yFract="0.99551787"
                        z3="15.50155658"
                        zFract="0.61013275"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.00757455"
                        xFract="0.0009906"
                        y3="2.53332871"
                        yFract="0.3313077"
                        z3="15.43689271"
                        zFract="0.60758762"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.5371348"
                        xFract="0.33180546"
                        y3="2.61703317"
                        yFract="0.34225454"
                        z3="15.33815876"
                        zFract="0.6037015"/>
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                        id="a33"
                        x3="5.09295616"
                        xFract="0.66605475"
                        y3="2.53277886"
                        yFract="0.3312358"
                        z3="15.41388419"
                        zFract="0.60668202"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="7.58336361"
                        xFract="0.99174923"
                        y3="5.02186657"
                        yFract="0.65675768"
                        z3="15.51195173"
                        zFract="0.6105419"/>
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                        id="a35"
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                        xFract="0.32570121"
                        y3="5.19582551"
                        yFract="0.67950796"
                        z3="15.52730539"
                        zFract="0.61114621"/>
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                        id="a36"
                        x3="5.04981147"
                        xFract="0.6604123"
                        y3="5.03490433"
                        yFract="0.65846275"
                        z3="15.49983766"
                        zFract="0.6100651"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.03190719"
                        xFract="0.00417281"
                        y3="0.20034198"
                        yFract="0.02620064"
                        z3="17.39483496"
                        zFract="0.68465115"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.83399759"
                        xFract="0.63218825"
                        y3="3.71633762"
                        yFract="0.48602113"
                        z3="16.96414654"
                        zFract="0.66769949"/>
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                        id="a39"
                        x3="3.93064077"
                        xFract="0.51404761"
                        y3="0.41434626"
                        yFract="0.05418804"
                        z3="16.99739072"
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                        id="a40"
                        x3="2.40093594"
                        xFract="0.31399343"
                        y3="5.44903637"
                        yFract="0.71262277"
                        z3="17.37387607"
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                        id="a41"
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                        xFract="0.00682755"
                        y3="3.6776218"
                        yFract="0.48095789"
                        z3="17.02046974"
                        zFract="0.66991634"/>
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                        x3="0.05184877"
                        xFract="0.00678076"
                        y3="0.44509576"
                        yFract="0.05820944"
                        z3="18.52349914"
                        zFract="0.72907475"/>
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                        id="a43"
                        x3="4.69329147"
                        xFract="0.61378676"
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                        z3="18.1264032"
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                        x3="2.33008954"
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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="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
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                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
                  <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 a18" order="S"/>
                  <bond atomRefs2="a5 a8" 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 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 a12" order="S"/>
                  <bond atomRefs2="a11 a20" 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 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" 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>
