<?xml version="1.0" encoding="utf-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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">5.3.3</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Dez12 (build Apr  2 2013 14:53:31) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2016-01-26T00:33:44.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.698600054</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.698600053705334</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.0</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="7.6784179"
                        xFract="0.99723397"
                        y3="0.00192675"
                        yFract="0.00028899"
                        z3="6.24300789"
                        zFract="0.29728609"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.28042824"
                        xFract="0.00044422"
                        y3="2.21184337"
                        yFract="0.3317508"
                        z3="6.21714828"
                        zFract="0.29605468"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="10.2251357"
                        xFract="0.99363052"
                        y3="4.46102109"
                        yFract="0.66910132"
                        z3="6.21596115"
                        zFract="0.29599815"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.55057726"
                        xFract="0.32917986"
                        y3="0.02832453"
                        yFract="0.00424835"
                        z3="6.2115795"
                        zFract="0.2957895"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.86710508"
                        xFract="0.33418489"
                        y3="2.24187869"
                        yFract="0.33625575"
                        z3="6.29404377"
                        zFract="0.29971637"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.09276882"
                        xFract="0.32037098"
                        y3="4.54899031"
                        yFract="0.68229568"
                        z3="6.35568969"
                        zFract="0.30265189"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.96877125"
                        xFract="0.66809026"
                        y3="6.62580715"
                        yFract="0.99379407"
                        z3="6.20670813"
                        zFract="0.29555753"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.45431078"
                        xFract="0.67663178"
                        y3="2.1567381"
                        yFract="0.32348565"
                        z3="6.37508802"
                        zFract="0.30357562"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.65089144"
                        xFract="0.66230985"
                        y3="4.42025047"
                        yFract="0.6629862"
                        z3="6.26906469"
                        zFract="0.29852689"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.26689614"
                        xFract="0.10949953"
                        y3="0.73422162"
                        yFract="0.11012471"
                        z3="4.15704681"
                        zFract="0.19795461"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.56991849"
                        xFract="0.11217612"
                        y3="2.95543191"
                        yFract="0.44328044"
                        z3="4.19133687"
                        zFract="0.19958747"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.85681744"
                        xFract="0.11296321"
                        y3="5.17391093"
                        yFract="0.77602651"
                        z3="4.18811925"
                        zFract="0.19943425"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.8458183"
                        xFract="0.44307251"
                        y3="0.75306148"
                        yFract="0.11295047"
                        z3="4.18681263"
                        zFract="0.19937203"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.1300521"
                        xFract="0.44370589"
                        y3="2.96897396"
                        yFract="0.44531159"
                        z3="4.20066591"
                        zFract="0.20003171"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="6.39650569"
                        xFract="0.44270633"
                        y3="5.17586441"
                        yFract="0.77631951"
                        z3="4.16023356"
                        zFract="0.19810636"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.40425156"
                        xFract="0.7748454"
                        y3="0.76041658"
                        yFract="0.11405365"
                        z3="4.18979505"
                        zFract="0.19951405"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="7.67225298"
                        xFract="0.77492519"
                        y3="2.95559552"
                        yFract="0.44330498"
                        z3="4.16274852"
                        zFract="0.19822612"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.94523494"
                        xFract="0.77466974"
                        y3="5.16387121"
                        yFract="0.77452067"
                        z3="4.16857476"
                        zFract="0.19850356"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.56621293"
                        xFract="0.22222334"
                        y3="1.48160372"
                        yFract="0.22222334"
                        z3="2.09534997"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.84931292"
                        xFract="0.22222334"
                        y3="3.70399811"
                        yFract="0.55555667"
                        z3="2.09534997"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.13241296"
                        xFract="0.22222334"
                        y3="5.92639256"
                        yFract="0.88889001"
                        z3="2.09534997"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.13241292"
                        xFract="0.55555667"
                        y3="1.48160372"
                        yFract="0.22222334"
                        z3="2.09534997"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.41551291"
                        xFract="0.55555667"
                        y3="3.70399811"
                        yFract="0.55555667"
                        z3="2.09534997"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.69861295"
                        xFract="0.55555667"
                        y3="5.92639256"
                        yFract="0.88889001"
                        z3="2.09534997"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.69861299"
                        xFract="0.88889001"
                        y3="1.48160372"
                        yFract="0.22222334"
                        z3="2.09534997"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.98171298"
                        xFract="0.88889001"
                        y3="3.70399811"
                        yFract="0.55555667"
                        z3="2.09534997"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.26481302"
                        xFract="0.88889001"
                        y3="5.92639256"
                        yFract="0.88889001"
                        z3="2.09534997"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.2831"
                        xFract="0.0000"
                        y3="2.22239438"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.26480008"
                        xFract="1.0000"
                        y3="4.44478884"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56619999"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.84929999"
                        xFract="0.33333333"
                        y3="2.22239438"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.13240002"
                        xFract="0.33333333"
                        y3="4.44478884"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.13240006"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.41550006"
                        xFract="0.66666667"
                        y3="2.22239438"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.69860009"
                        xFract="0.66666667"
                        y3="4.44478884"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.2384067"
                        xFract="0.5377396"
                        y3="3.63482048"
                        yFract="0.54518083"
                        z3="7.63168203"
                        zFract="0.36341343"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.54937738"
                        xFract="0.40174954"
                        y3="2.52267718"
                        yFract="0.37837226"
                        z3="8.4095193"
                        zFract="0.4004533"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.60846215"
                        xFract="0.66119437"
                        y3="4.36163499"
                        yFract="0.65419456"
                        z3="8.77216389"
                        zFract="0.41772209"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.29932369"
                        xFract="0.30230706"
                        y3="3.41557396"
                        yFract="0.5122964"
                        z3="8.98358118"
                        zFract="0.42778958"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.59366536"
                        xFract="0.3177933"
                        y3="1.98683867"
                        yFract="0.29800271"
                        z3="8.15816358"
                        zFract="0.38848398"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.19293292"
                        xFract="0.53823904"
                        y3="1.81734707"
                        yFract="0.27258094"
                        z3="8.94242664"
                        zFract="0.42582984"/>
                  <atom elementType="O"
                        id="a43"
                        x3="6.71731671"
                        xFract="0.57541805"
                        y3="3.96189869"
                        yFract="0.59423876"
                        z3="8.85677184"
                        zFract="0.42175104"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a29" 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 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a35" 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="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
               </bondArray>
               <formula concise="C 2 H 4 Cu 36 O 1">
                  <atomArray count="2 4 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2327.6768</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CHO.CH3.36Cu/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H;1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,43;38;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/CRV:1.1;1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:43CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCCHHHHO/rB:;;s2;s2s4;s5;s3;s1s5;s3s6s7s8;s2s4;s2s5s10;s6s11;s4s5s10s11;s5s6s8s11s12s13;s6s9s12s14;s1s8s13s14;s8s9s14s15s16;s3s7s9s15s17;s10s11s13;s11s12s14s19;s12s15s20;s13s14s16s19s20;s14s15s17s20s21s22;s15s18s21s23;s16s17s22s23;s17s18s23s24s25;s18s24s26;;s19s28;s26s27;s19s28s29;s19s20s22s29s31;s20s21s23s32;s22s31s32;s22s23s25s32s33s34;s23s24s26s30s33s35;s6s8s9;s5;;s38;s38;s38;s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <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-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">44</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">414.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</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:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lvdw">
                  <scalar>true</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="4">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 2 4 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.698600054 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">3.849300027 6.667183220 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 21.000000000</array>
               </module>
               <module cmlx:templateRef="grimmes" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string" dictRef="cc:elementType" size="4">Cu C H O</array>
                  <array dataType="xsd:double" dictRef="v:grimmeC6" size="4">2.740 1.750 0.140 0.700</array>
                  <array dataType="xsd:double" dictRef="v:grimmeR0" size="4">1.562 1.452 1.001 1.342</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                        id="a4"
                        x3="2.55058"
                        xFract="0.32918056"
                        y3="0.02832"
                        yFract="0.00424767"
                        z3="6.21158"
                        zFract="0.29578952"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.86711"
                        xFract="0.33418543"
                        y3="2.24188"
                        yFract="0.33625595"
                        z3="6.29404"
                        zFract="0.29971619"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.09277"
                        xFract="0.32037116"
                        y3="4.54899"
                        yFract="0.68229563"
                        z3="6.35569"
                        zFract="0.3026519"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.96877"
                        xFract="0.66808988"
                        y3="6.62581"
                        yFract="0.9937945"
                        z3="6.20671"
                        zFract="0.29555762"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.45431"
                        xFract="0.67663154"
                        y3="2.15674"
                        yFract="0.32348594"
                        z3="6.37509"
                        zFract="0.30357571"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.65089"
                        xFract="0.6623097"
                        y3="4.42025"
                        yFract="0.66298613"
                        z3="6.26906"
                        zFract="0.29852667"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.2669"
                        xFract="0.10950015"
                        y3="0.73422"
                        yFract="0.11012447"
                        z3="4.15705"
                        zFract="0.19795476"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.56992"
                        xFract="0.11217646"
                        y3="2.95543"
                        yFract="0.44328015"
                        z3="4.19134"
                        zFract="0.19958762"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.85682"
                        xFract="0.11296361"
                        y3="5.17391"
                        yFract="0.77602637"
                        z3="4.18812"
                        zFract="0.19943429"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.84582"
                        xFract="0.44307284"
                        y3="0.75306"
                        yFract="0.11295025"
                        z3="4.18681"
                        zFract="0.1993719"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.13005"
                        xFract="0.44370591"
                        y3="2.96897"
                        yFract="0.445311"
                        z3="4.20067"
                        zFract="0.2000319"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="6.39651"
                        xFract="0.44270722"
                        y3="5.17586"
                        yFract="0.77631885"
                        z3="4.16023"
                        zFract="0.19810619"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.40425"
                        xFract="0.77484494"
                        y3="0.76042"
                        yFract="0.11405416"
                        z3="4.18979"
                        zFract="0.19951381"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="7.67225"
                        xFract="0.77492447"
                        y3="2.9556"
                        yFract="0.44330565"
                        z3="4.16275"
                        zFract="0.19822619"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.94523"
                        xFract="0.77466919"
                        y3="5.16387"
                        yFract="0.77452049"
                        z3="4.16857"
                        zFract="0.19850333"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.56621"
                        xFract="0.22222324"
                        y3="1.4816"
                        yFract="0.22222278"
                        z3="2.09535"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.84931"
                        xFract="0.22222282"
                        y3="3.7040"
                        yFract="0.55555695"
                        z3="2.09535"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.13241"
                        xFract="0.22222315"
                        y3="5.92639"
                        yFract="0.88888963"
                        z3="2.09535"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.13241"
                        xFract="0.55555657"
                        y3="1.4816"
                        yFract="0.22222278"
                        z3="2.09535"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.41551"
                        xFract="0.55555615"
                        y3="3.7040"
                        yFract="0.55555695"
                        z3="2.09535"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.69861"
                        xFract="0.55555648"
                        y3="5.92639"
                        yFract="0.88888963"
                        z3="2.09535"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.69861"
                        xFract="0.8888899"
                        y3="1.4816"
                        yFract="0.22222278"
                        z3="2.09535"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.98171"
                        xFract="0.88888948"
                        y3="3.7040"
                        yFract="0.55555695"
                        z3="2.09535"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.26481"
                        xFract="0.88888981"
                        y3="5.92639"
                        yFract="0.88888963"
                        z3="2.09535"
                        zFract="0.09977857"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.2831"
                        xFract="0.00000033"
                        y3="2.22239"
                        yFract="0.33333267"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.2648"
                        xFract="0.9999999"
                        y3="4.44479"
                        yFract="0.66666684"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.5662"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.8493"
                        xFract="0.33333366"
                        y3="2.22239"
                        yFract="0.33333267"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.1324"
                        xFract="0.33333324"
                        y3="4.44479"
                        yFract="0.66666684"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.1324"
                        xFract="0.66666666"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.4155"
                        xFract="0.66666699"
                        y3="2.22239"
                        yFract="0.33333267"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.6986"
                        xFract="0.66666657"
                        y3="4.44479"
                        yFract="0.66666684"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.33412"
                        xFract="0.54440514"
                        y3="3.71172"
                        yFract="0.55671486"
                        z3="7.60132"
                        zFract="0.36196762"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.3614"
                        xFract="0.55039789"
                        y3="1.94701"
                        yFract="0.29202887"
                        z3="8.38837"
                        zFract="0.39944619"/>
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                        id="a39"
                        x3="7.28816"
                        xFract="0.68574337"
                        y3="3.47951"
                        yFract="0.52188606"
                        z3="9.25884"
                        zFract="0.44089714"/>
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                        id="a40"
                        x3="4.86595"
                        xFract="0.42921144"
                        y3="2.70481"
                        yFract="0.40569007"
                        z3="9.00367"
                        zFract="0.42874619"/>
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                        id="a41"
                        x3="4.59773"
                        xFract="0.50937718"
                        y3="1.17128"
                        yFract="0.17567839"
                        z3="8.13685"
                        zFract="0.38746905"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.1946"
                        xFract="0.69512278"
                        y3="1.46034"
                        yFract="0.21903403"
                        z3="8.91333"
                        zFract="0.42444429"/>
                  <atom elementType="O"
                        id="a43"
                        x3="6.70824"
                        xFract="0.56027953"
                        y3="4.14804"
                        yFract="0.62215779"
                        z3="8.82744"
                        zFract="0.42035429"/>
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               <bondArray>
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                  <bond atomRefs2="a17 a23" order="S"/>
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                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a35" 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="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
               </bondArray>
               <formula concise="C 2 H 4 Cu 36 O 1">
                  <atomArray count="2 4 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2327.6768</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CHO.CH3.36Cu/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H;1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,43;38;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/CRV:1.1;1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:43CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3HHHHO/rB:;;s2;s2s4;s5;s3;s1s5;s3s6s7s8;s2s4;s2s5s10;s6s11;s4s5s10s11;s5s6s8s11s12s13;s6s9s12s14;s1s8s13s14;s8s9s14s15s16;s3s7s9s15s17;s10s11s13;s11s12s14s19;s12s15s20;s13s14s16s19s20;s14s15s17s20s21s22;s15s18s21s23;s16s17s22s23;s17s18s23s24s25;s18s24s26;;s19s28;s26s27;s19s28s29;s19s20s22s29s31;s20s21s23s32;s22s31s32;s22s23s25s32s33s34;s23s24s26s30s33s35;s6s8s9;;;s38;s38;s38;s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
