<?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="1.3223897"
                        xFract="0.17294159"
                        y3="1.27272125"
                        yFract="0.16644597"
                        z3="13.6400633"
                        zFract="0.5368654"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.83421226"
                        xFract="0.50143673"
                        y3="1.27630713"
                        yFract="0.16691493"
                        z3="13.60307498"
                        zFract="0.53540956"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.36577889"
                        xFract="0.83251399"
                        y3="1.25304134"
                        yFract="0.16387224"
                        z3="13.59163376"
                        zFract="0.53495924"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="1.28068281"
                        xFract="0.16748718"
                        y3="3.79274892"
                        yFract="0.49601417"
                        z3="13.63148163"
                        zFract="0.53652763"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.82356267"
                        xFract="0.50004398"
                        y3="3.83957067"
                        yFract="0.5021375"
                        z3="13.6593532"
                        zFract="0.53762464"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.41293311"
                        xFract="0.8386808"
                        y3="3.82258117"
                        yFract="0.49991562"
                        z3="13.64103181"
                        zFract="0.53690352"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.2848031"
                        xFract="0.16802603"
                        y3="6.40766991"
                        yFract="0.83799248"
                        z3="13.61453271"
                        zFract="0.53586053"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.84503658"
                        xFract="0.50285233"
                        y3="6.32752048"
                        yFract="0.82751057"
                        z3="13.62336464"
                        zFract="0.53620815"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.38596797"
                        xFract="0.83515431"
                        y3="6.36790827"
                        yFract="0.83279247"
                        z3="13.69732172"
                        zFract="0.53911906"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0263301"
                        xFract="0.00344344"
                        y3="0.02407715"
                        yFract="0.0031488"
                        z3="15.48725371"
                        zFract="0.6095698"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.61977496"
                        xFract="0.34261311"
                        y3="7.62465073"
                        yFract="0.99714874"
                        z3="15.47061527"
                        zFract="0.60891492"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.11259181"
                        xFract="0.66862269"
                        y3="7.64088881"
                        yFract="0.99927235"
                        z3="15.48020483"
                        zFract="0.60929236"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.62974724"
                        xFract="0.99781526"
                        y3="2.51752055"
                        yFract="0.32924032"
                        z3="15.46880757"
                        zFract="0.60884377"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.57229064"
                        xFract="0.33640313"
                        y3="2.54732727"
                        yFract="0.33313843"
                        z3="15.49962939"
                        zFract="0.6100569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.1138066"
                        xFract="0.66878156"
                        y3="2.52096268"
                        yFract="0.32969048"
                        z3="15.3730199"
                        zFract="0.60507362"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.02814774"
                        xFract="0.00368115"
                        y3="5.09070888"
                        yFract="0.66576085"
                        z3="15.49447383"
                        zFract="0.60985398"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="2.5198518"
                        xFract="0.3295452"
                        y3="5.11010488"
                        yFract="0.66829745"
                        z3="15.47192347"
                        zFract="0.60896641"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.11951812"
                        xFract="0.66952851"
                        y3="5.05076749"
                        yFract="0.66053733"
                        z3="15.53591089"
                        zFract="0.61148492"/>
                  <atom elementType="C"
                        id="a37"
                        x3="7.5266112"
                        xFract="0.98432717"
                        y3="1.25602139"
                        yFract="0.16426197"
                        z3="17.01895827"
                        zFract="0.66985685"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.49567978"
                        xFract="0.71872278"
                        y3="4.57809467"
                        yFract="0.59872137"
                        z3="17.29131979"
                        zFract="0.68057685"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.91594275"
                        xFract="0.51212541"
                        y3="7.42054695"
                        yFract="0.97045613"
                        z3="17.00994467"
                        zFract="0.66950208"/>
                  <atom elementType="C"
                        id="a40"
                        x3="1.23487345"
                        xFract="0.16149625"
                        y3="5.27471106"
                        yFract="0.68982458"
                        z3="17.01989603"
                        zFract="0.66989376"/>
                  <atom elementType="C"
                        id="a41"
                        x3="2.81345915"
                        xFract="0.36794305"
                        y3="2.59716784"
                        yFract="0.33965656"
                        z3="17.33045931"
                        zFract="0.68211736"/>
                  <atom elementType="O"
                        id="a42"
                        x3="7.4799228"
                        xFract="0.97822128"
                        y3="1.26883731"
                        yFract="0.16593803"
                        z3="18.18628096"
                        zFract="0.71580203"/>
                  <atom elementType="O"
                        id="a43"
                        x3="5.71117303"
                        xFract="0.7469049"
                        y3="4.29223134"
                        yFract="0.56133628"
                        z3="18.39197565"
                        zFract="0.72389806"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.86338042"
                        xFract="0.50525133"
                        y3="7.27398226"
                        yFract="0.95128846"
                        z3="18.1692482"
                        zFract="0.71513163"/>
                  <atom elementType="O"
                        id="a45"
                        x3="1.27293252"
                        xFract="0.1664736"
                        y3="5.37256011"
                        yFract="0.70262124"
                        z3="18.18304463"
                        zFract="0.71567465"/>
                  <atom elementType="O"
                        id="a46"
                        x3="2.96374085"
                        xFract="0.38759683"
                        y3="2.62563742"
                        yFract="0.3433798"
                        z3="18.47406876"
                        zFract="0.7271292"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" 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="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="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" 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 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a23" 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="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" 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="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a34 a35" 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">-204.83917684</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-204.82272919</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-204.83369429</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6909</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1887895E-02</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="1.32596817"
                        xFract="0.17340958"
                        y3="1.27178067"
                        yFract="0.16632296"
                        z3="13.64023636"
                        zFract="0.53687221"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.82773399"
                        xFract="0.5005895"
                        y3="1.27988069"
                        yFract="0.16738228"
                        z3="13.6037998"
                        zFract="0.53543809"/>
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                        id="a21"
                        x3="6.36423535"
                        xFract="0.83231213"
                        y3="1.24976619"
                        yFract="0.16344392"
                        z3="13.58312137"
                        zFract="0.5346242"/>
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                        id="a22"
                        x3="1.27790045"
                        xFract="0.1671233"
                        y3="3.79256204"
                        yFract="0.49598973"
                        z3="13.6345787"
                        zFract="0.53664953"/>
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                        id="a23"
                        x3="3.80672619"
                        xFract="0.49784211"
                        y3="3.83357585"
                        yFract="0.5013535"
                        z3="13.66195272"
                        zFract="0.53772696"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.40090582"
                        xFract="0.83710788"
                        y3="3.82439192"
                        yFract="0.50015243"
                        z3="13.63310232"
                        zFract="0.53659142"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.27876327"
                        xFract="0.16723614"
                        y3="6.40384933"
                        yFract="0.83749283"
                        z3="13.61392534"
                        zFract="0.53583662"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.838458"
                        xFract="0.50199199"
                        y3="6.32752379"
                        yFract="0.827511"
                        z3="13.61953518"
                        zFract="0.53605742"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.38046733"
                        xFract="0.83443494"
                        y3="6.36468594"
                        yFract="0.83237105"
                        z3="13.6949488"
                        zFract="0.53902566"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.01309082"
                        xFract="0.00171201"
                        y3="0.02291065"
                        yFract="0.00299625"
                        z3="15.47914339"
                        zFract="0.60925058"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.6079156"
                        xFract="0.34106215"
                        y3="7.6317669"
                        yFract="0.99807939"
                        z3="15.46450096"
                        zFract="0.60867426"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.10174883"
                        xFract="0.66720465"
                        y3="7.63636103"
                        yFract="0.99868021"
                        z3="15.46235052"
                        zFract="0.60858962"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.63712498"
                        xFract="0.99878012"
                        y3="2.51132485"
                        yFract="0.32843005"
                        z3="15.45260696"
                        zFract="0.60820612"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.58540841"
                        xFract="0.33811867"
                        y3="2.55768261"
                        yFract="0.3344927"
                        z3="15.52936856"
                        zFract="0.61122742"/>
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                        id="a33"
                        x3="5.1236792"
                        xFract="0.67007269"
                        y3="2.51588202"
                        yFract="0.32902603"
                        z3="15.35224088"
                        zFract="0.60425577"/>
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                        id="a34"
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                        xFract="0.00234718"
                        y3="5.086016"
                        yFract="0.66514712"
                        z3="15.5044364"
                        zFract="0.6102461"/>
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                        id="a35"
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                        xFract="0.32737366"
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                        yFract="0.66938914"
                        z3="15.47170558"
                        zFract="0.60895783"/>
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                        id="a36"
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                        xFract="0.66727933"
                        y3="5.04320417"
                        yFract="0.6595482"
                        z3="15.52369239"
                        zFract="0.61100401"/>
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                        id="a37"
                        x3="7.50747886"
                        xFract="0.98182505"
                        y3="1.26422277"
                        yFract="0.16533454"
                        z3="16.99565175"
                        zFract="0.66893952"/>
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                        id="a38"
                        x3="5.45617367"
                        xFract="0.71355619"
                        y3="4.60296849"
                        yFract="0.60197436"
                        z3="17.2913305"
                        zFract="0.68057727"/>
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                        id="a39"
                        x3="3.9079243"
                        xFract="0.51107676"
                        y3="7.46294005"
                        yFract="0.97600028"
                        z3="16.99708959"
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                        id="a40"
                        x3="1.23157147"
                        xFract="0.16106442"
                        y3="5.29147727"
                        yFract="0.69201726"
                        z3="17.0146653"
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                        y3="2.60258781"
                        yFract="0.34036538"
                        z3="17.37517423"
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                        y3="1.2828864"
                        yFract="0.16777537"
                        z3="18.16737297"
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                        x3="5.65021834"
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               <bondArray>
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                  <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="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
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                  <bond atomRefs2="a4 a5" 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="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" 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 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a34 a35" 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>
