<?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="1.26671565"
                        xFract="0.16566056"
                        y3="1.2499745"
                        yFract="0.16347116"
                        z3="13.6217198"
                        zFract="0.53614341"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.83422786"
                        xFract="0.50143877"
                        y3="1.29250919"
                        yFract="0.16903383"
                        z3="13.63591131"
                        zFract="0.53670198"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.36296576"
                        xFract="0.83214609"
                        y3="1.29980055"
                        yFract="0.16998739"
                        z3="13.66749534"
                        zFract="0.53794511"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="1.26350834"
                        xFract="0.16524111"
                        y3="3.8488082"
                        yFract="0.50334558"
                        z3="13.59851724"
                        zFract="0.53523017"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.81257487"
                        xFract="0.498607"
                        y3="3.81632201"
                        yFract="0.49909705"
                        z3="13.58654147"
                        zFract="0.53475881"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.41811152"
                        xFract="0.83935803"
                        y3="3.83270599"
                        yFract="0.50123974"
                        z3="13.63669562"
                        zFract="0.53673285"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.22271933"
                        xFract="0.15990674"
                        y3="6.40484317"
                        yFract="0.8376228"
                        z3="13.67378557"
                        zFract="0.53819269"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.82880515"
                        xFract="0.50072959"
                        y3="6.36198159"
                        yFract="0.83201738"
                        z3="13.59203164"
                        zFract="0.5349749"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.33991606"
                        xFract="0.82913166"
                        y3="6.37745487"
                        yFract="0.83404097"
                        z3="13.68379435"
                        zFract="0.53858663"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.59025782"
                        xFract="0.99265085"
                        y3="0.04930456"
                        yFract="0.00644803"
                        z3="15.52285406"
                        zFract="0.61097101"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.51477509"
                        xFract="0.32888127"
                        y3="7.6273666"
                        yFract="0.99750392"
                        z3="15.46584665"
                        zFract="0.60872723"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.01991619"
                        xFract="0.65650261"
                        y3="7.62958797"
                        yFract="0.99779443"
                        z3="15.54231291"
                        zFract="0.6117369"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="0.07408633"
                        xFract="0.00968898"
                        y3="2.59387971"
                        yFract="0.33922654"
                        z3="15.50610712"
                        zFract="0.61031186"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.56260167"
                        xFract="0.33513601"
                        y3="2.55663598"
                        yFract="0.33435582"
                        z3="15.41707692"
                        zFract="0.60680768"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.12848909"
                        xFract="0.67070173"
                        y3="2.57550054"
                        yFract="0.33682292"
                        z3="15.47245218"
                        zFract="0.60898722"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.00525036"
                        xFract="0.00068664"
                        y3="5.14071172"
                        yFract="0.6723002"
                        z3="15.5292454"
                        zFract="0.61122257"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="2.5382276"
                        xFract="0.33194838"
                        y3="5.10542211"
                        yFract="0.66768504"
                        z3="15.34425476"
                        zFract="0.60394144"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.06892062"
                        xFract="0.66291139"
                        y3="5.07226258"
                        yFract="0.66334845"
                        z3="15.45796951"
                        zFract="0.60841719"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.92726686"
                        xFract="0.90594516"
                        y3="0.39676717"
                        yFract="0.05188905"
                        z3="17.23255169"
                        zFract="0.67826377"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.65614091"
                        xFract="0.47814863"
                        y3="7.52273399"
                        yFract="0.98382011"
                        z3="17.03558096"
                        zFract="0.67051111"/>
                  <atom elementType="C"
                        id="a39"
                        x3="7.59998342"
                        xFract="0.99392276"
                        y3="5.14183047"
                        yFract="0.67244651"
                        z3="17.38981812"
                        zFract="0.68445369"/>
                  <atom elementType="C"
                        id="a40"
                        x3="4.76523258"
                        xFract="0.62319519"
                        y3="3.80329307"
                        yFract="0.49739313"
                        z3="16.96968979"
                        zFract="0.66791767"/>
                  <atom elementType="C"
                        id="a41"
                        x3="1.45129199"
                        xFract="0.18979938"
                        y3="2.55925099"
                        yFract="0.33469781"
                        z3="17.0098898"
                        zFract="0.66949992"/>
                  <atom elementType="O"
                        id="a42"
                        x3="6.66914089"
                        xFract="0.87218755"
                        y3="0.61812953"
                        yFract="0.08083873"
                        z3="18.34208242"
                        zFract="0.72193429"/>
                  <atom elementType="O"
                        id="a43"
                        x3="3.68162699"
                        xFract="0.48148169"
                        y3="7.50184342"
                        yFract="0.98108805"
                        z3="18.20602209"
                        zFract="0.71657903"/>
                  <atom elementType="O"
                        id="a44"
                        x3="7.52440734"
                        xFract="0.98403895"
                        y3="5.13297603"
                        yFract="0.67128853"
                        z3="18.54148459"
                        zFract="0.72978265"/>
                  <atom elementType="O"
                        id="a45"
                        x3="4.56097067"
                        xFract="0.5964819"
                        y3="3.82802032"
                        yFract="0.50062695"
                        z3="18.12468711"
                        zFract="0.71337773"/>
                  <atom elementType="O"
                        id="a46"
                        x3="1.50242527"
                        xFract="0.19648657"
                        y3="2.53408468"
                        yFract="0.33140657"
                        z3="18.17992213"
                        zFract="0.71555175"/>
               </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 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" 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="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 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" 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 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" 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 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a24" 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 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a34" 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="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
               </bondArray>
               <formula concise="C5Cu36O5">
                  <atomArray count="5 36 5" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2427.7065000000002</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">446.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.55 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">36 5 5</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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               </module>
               <module cmlx:templateRef="forces" id="forces">
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                          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">-204.72549671</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-204.71836403</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-204.72311915</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6990</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1140020E-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"/>
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                        id="a17"
                        x3="2.54881758"
                        xFract="0.33333333"
                        y3="5.09763517"
                        yFract="0.66666667"
                        z3="11.8022862"
                        zFract="0.4645315"/>
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                        id="a18"
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                        xFract="0.66666667"
                        y3="5.09763517"
                        yFract="0.66666667"
                        z3="11.8022862"
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                        id="a19"
                        x3="1.26672104"
                        xFract="0.16566127"
                        y3="1.25002442"
                        yFract="0.16347769"
                        z3="13.62168833"
                        zFract="0.53614217"/>
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                        id="a20"
                        x3="3.83423161"
                        xFract="0.50143926"
                        y3="1.29244711"
                        yFract="0.16902571"
                        z3="13.63587501"
                        zFract="0.53670055"/>
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                        id="a21"
                        x3="6.36297728"
                        xFract="0.8321476"
                        y3="1.29976581"
                        yFract="0.16998285"
                        z3="13.66748125"
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                        y3="3.84881417"
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                        z3="13.59847928"
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                        id="a23"
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                        xFract="0.49860977"
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                        z3="13.5865515"
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                        id="a24"
                        x3="6.41809603"
                        xFract="0.839356"
                        y3="3.83268781"
                        yFract="0.50123736"
                        z3="13.63664851"
                        zFract="0.536731"/>
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                        id="a25"
                        x3="1.22271983"
                        xFract="0.15990681"
                        y3="6.40479931"
                        yFract="0.83761706"
                        z3="13.67379067"
                        zFract="0.53819289"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.82881757"
                        xFract="0.50073121"
                        y3="6.3620118"
                        yFract="0.83202133"
                        z3="13.59203549"
                        zFract="0.53497505"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.33991473"
                        xFract="0.82913149"
                        y3="6.37746155"
                        yFract="0.83404184"
                        z3="13.68372376"
                        zFract="0.53858385"/>
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                        id="a28"
                        x3="7.59029804"
                        xFract="0.99265611"
                        y3="0.04932321"
                        yFract="0.00645047"
                        z3="15.52280851"
                        zFract="0.61096922"/>
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                        id="a29"
                        x3="2.51473691"
                        xFract="0.32887628"
                        y3="7.62735285"
                        yFract="0.99750212"
                        z3="15.46578554"
                        zFract="0.60872482"/>
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                        id="a30"
                        x3="5.01990645"
                        xFract="0.65650134"
                        y3="7.62954483"
                        yFract="0.99778879"
                        z3="15.54231497"
                        zFract="0.61173698"/>
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                        id="a31"
                        x3="0.07409822"
                        xFract="0.00969053"
                        y3="2.59385895"
                        yFract="0.33922382"
                        z3="15.50613396"
                        zFract="0.61031292"/>
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                        id="a32"
                        x3="2.56262672"
                        xFract="0.33513929"
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                        yFract="0.3343591"
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                        x3="5.12851371"
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                        y3="2.57542478"
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                        xFract="0.00069324"
                        y3="5.14068841"
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                        z3="15.52924584"
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                        z3="15.34424955"
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                        y3="5.07221192"
                        yFract="0.66334182"
                        z3="15.45798368"
                        zFract="0.60841775"/>
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                        x3="6.92723362"
                        xFract="0.90594081"
                        y3="0.39671264"
                        yFract="0.05188192"
                        z3="17.23261788"
                        zFract="0.67826638"/>
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                        xFract="0.4781511"
                        y3="7.52268455"
                        yFract="0.98381364"
                        z3="17.03587959"
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                        z3="17.01000903"
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
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                  <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 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" 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 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" 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 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a24" 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 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a34" 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="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
               </bondArray>
               <formula concise="C5Cu36O5">
                  <atomArray count="5 36 5" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2427.7065000000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
