<?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">2022-08-04T21:54:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.272209772</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.68185675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.087805156</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="0.37187787"
                        xFract="0.05928977"
                        y3="6.75701028"
                        yFract="0.87960639"
                        z3="2.00000003"
                        zFract="0.07120528"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.32272733"
                        xFract="0.05145353"
                        y3="1.65031126"
                        yFract="0.21483234"
                        z3="6.42695158"
                        zFract="0.22881644"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.55335108"
                        xFract="0.72595644"
                        y3="2.91608191"
                        yFract="0.37960639"
                        z3="5.695935"
                        zFract="0.20279032"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.46261444"
                        xFract="0.3926231"
                        y3="1.63577243"
                        yFract="0.21293972"
                        z3="4.95674795"
                        zFract="0.17647331"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.37187787"
                        xFract="0.05928977"
                        y3="2.91608191"
                        yFract="0.37960639"
                        z3="4.2175609"
                        zFract="0.1501563"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="4.55335108"
                        xFract="0.72595644"
                        y3="1.63577243"
                        yFract="0.21293972"
                        z3="3.47837413"
                        zFract="0.1238393"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.46261444"
                        xFract="0.3926231"
                        y3="2.91608191"
                        yFract="0.37960639"
                        z3="2.73918708"
                        zFract="0.09752229"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.37187787"
                        xFract="0.05928977"
                        y3="4.19639139"
                        yFract="0.54627306"
                        z3="2.00000003"
                        zFract="0.07120528"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="4.50141291"
                        xFract="0.71767576"
                        y3="3.79574262"
                        yFract="0.49411786"
                        z3="12.34335226"
                        zFract="0.43945592"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.9514587"
                        xFract="0.31112778"
                        y3="5.70523312"
                        yFract="0.74268934"
                        z3="12.04900638"
                        zFract="0.42897643"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.099956"
                        xFract="0.01593633"
                        y3="4.4933964"
                        yFract="0.58493624"
                        z3="10.6686781"
                        zFract="0.3798331"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.245206"
                        xFract="0.67682781"
                        y3="5.50758102"
                        yFract="0.71695961"
                        z3="9.97411668"
                        zFract="0.35510488"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.26686336"
                        xFract="0.36141383"
                        y3="4.17457123"
                        yFract="0.54343258"
                        z3="9.30282965"
                        zFract="0.33120529"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.12821871"
                        xFract="0.02044235"
                        y3="5.60692379"
                        yFract="0.72989174"
                        z3="8.53801894"
                        zFract="0.30397601"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.50059351"
                        xFract="0.71754512"
                        y3="4.20067649"
                        yFract="0.54683088"
                        z3="7.92539582"
                        zFract="0.28216501"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.41646202"
                        xFract="0.38526486"
                        y3="5.49901122"
                        yFract="0.71584402"
                        z3="7.21541588"
                        zFract="0.25688785"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.4053743"
                        xFract="0.06463022"
                        y3="4.27250669"
                        yFract="0.55618151"
                        z3="6.40028474"
                        zFract="0.22786703"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="4.55335108"
                        xFract="0.72595644"
                        y3="5.4767008"
                        yFract="0.71293972"
                        z3="5.695935"
                        zFract="0.20279032"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.46261444"
                        xFract="0.3926231"
                        y3="4.19639139"
                        yFract="0.54627306"
                        z3="4.95674795"
                        zFract="0.17647331"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="0.37187787"
                        xFract="0.05928977"
                        y3="5.4767008"
                        yFract="0.71293972"
                        z3="4.2175609"
                        zFract="0.1501563"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.49921454"
                        xFract="0.39845838"
                        y3="2.89886925"
                        yFract="0.3773657"
                        z3="7.08857191"
                        zFract="0.25237187"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.55335108"
                        xFract="0.72595644"
                        y3="4.19639139"
                        yFract="0.54627306"
                        z3="3.47837413"
                        zFract="0.1238393"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.45130956"
                        xFract="0.70968761"
                        y3="1.6292685"
                        yFract="0.21209306"
                        z3="7.82950265"
                        zFract="0.27875096"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.34166993"
                        xFract="0.3733405"
                        y3="1.5295411"
                        yFract="0.19911086"
                        z3="9.3616413"
                        zFract="0.33329914"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.10310886"
                        xFract="0.016439"
                        y3="7.21071242"
                        yFract="0.93866791"
                        z3="10.94646987"
                        zFract="0.38972322"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.33598217"
                        xFract="0.37243368"
                        y3="0.50195457"
                        yFract="0.06534287"
                        z3="12.05309063"
                        zFract="0.42912184"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.21506208"
                        xFract="0.67202186"
                        y3="6.12215406"
                        yFract="0.7969628"
                        z3="12.17722918"
                        zFract="0.4335415"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.29120507"
                        xFract="0.6841616"
                        y3="0.39767659"
                        yFract="0.05176829"
                        z3="10.12223969"
                        zFract="0.36037845"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.19649832"
                        xFract="0.35019529"
                        y3="6.72625405"
                        yFract="0.87560264"
                        z3="9.60911537"
                        zFract="0.34210987"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.12563437"
                        xFract="0.02003032"
                        y3="0.44121812"
                        yFract="0.05743639"
                        z3="8.68842942"
                        zFract="0.30933102"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.32779244"
                        xFract="0.68999485"
                        y3="6.80815063"
                        yFract="0.88626368"
                        z3="7.85714077"
                        zFract="0.27973495"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.30235767"
                        xFract="0.36707281"
                        y3="0.38550446"
                        yFract="0.05018376"
                        z3="7.20267216"
                        zFract="0.25643414"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.31858184"
                        xFract="0.0507926"
                        y3="6.80406711"
                        yFract="0.8857321"
                        z3="6.44849633"
                        zFract="0.22958349"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="4.55335108"
                        xFract="0.72595644"
                        y3="0.35546302"
                        yFract="0.04627306"
                        z3="5.695935"
                        zFract="0.20279032"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="2.46261444"
                        xFract="0.3926231"
                        y3="6.75701028"
                        yFract="0.87960639"
                        z3="4.95674795"
                        zFract="0.17647331"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.37187787"
                        xFract="0.05928977"
                        y3="0.35546302"
                        yFract="0.04627306"
                        z3="4.2175609"
                        zFract="0.1501563"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.55335108"
                        xFract="0.72595644"
                        y3="6.75701028"
                        yFract="0.87960639"
                        z3="3.47837413"
                        zFract="0.1238393"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.46261444"
                        xFract="0.3926231"
                        y3="0.35546302"
                        yFract="0.04627306"
                        z3="2.73918708"
                        zFract="0.09752229"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="0.37187787"
                        xFract="0.05928977"
                        y3="1.63577243"
                        yFract="0.21293972"
                        z3="2.00000003"
                        zFract="0.07120528"/>
                  <atom elementType="Cu"
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                        yFract="0.25010643"
                        z3="10.64982697"
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                        yFract="0.14525099"
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                        yFract="0.56408738"
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                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a49" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
               </bondArray>
               <formula concise="Cu45O4">
                  <atomArray count="45 4" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2923.5675999999994</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/45Cu.4O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3OOO3/rB:;;s2s3;s2s4;s3s4;s4s5s6;s1s5s7;;;s10;;s11s12;s11s13;s3s12s13;s13s14s15;s2s5s14s16;s3s15s16;s3s4s5s7s16s17s18;s1s5s8s17s19;s2s3s4s13s15s16s17s19;s3s6s7s18s19;s3s15s21;s13s21s23;s10;;s9s10s12;s23s24;s10s12s13s14s25;s2s24;s12s15s16s18;s2s4s21s23s24s30;s14s16s17s20;s3s4s6s23;s16s18s19s20s33;s2s4s5;s18s22s35;s4s6s7s36;s5s7s8s36s38;s9;s26;s11s24s30;s9s12s13s15s23s24s28;s2s11s13s14s17s21s24s30s42;s1s7s8s19s20s22s35s37;s10s11s25;s26s40;s26s41;s9s10s41;/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-05</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">0.3000</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">519.0000</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: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="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">45 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</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">5 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 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="11">1 2 3 4 5 6 7 8 9 10 11</array>
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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">-187.88737304</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-187.87858099</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-187.88297701</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3589</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5846705E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.272209772</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.68185675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.087805156</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="0.37188"
                        xFract="0.05929011"
                        y3="6.75701"
                        yFract="0.87960635"
                        z3="2.0000"
                        zFract="0.07120528"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.38004"
                        xFract="0.06059109"
                        y3="1.63213"
                        yFract="0.21246556"
                        z3="6.40254"
                        zFract="0.22794732"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.55335"
                        xFract="0.72595627"
                        y3="2.91608"
                        yFract="0.37960614"
                        z3="5.69594"
                        zFract="0.2027905"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.46261"
                        xFract="0.39262239"
                        y3="1.63577"
                        yFract="0.2129394"
                        z3="4.95675"
                        zFract="0.17647338"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.37188"
                        xFract="0.05929011"
                        y3="2.91608"
                        yFract="0.37960614"
                        z3="4.21756"
                        zFract="0.15015627"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="4.55335"
                        xFract="0.72595627"
                        y3="1.63577"
                        yFract="0.2129394"
                        z3="3.47837"
                        zFract="0.12383915"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.46261"
                        xFract="0.39262239"
                        y3="2.91608"
                        yFract="0.37960614"
                        z3="2.73919"
                        zFract="0.09752239"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.37188"
                        xFract="0.05929011"
                        y3="4.19639"
                        yFract="0.54627288"
                        z3="2.0000"
                        zFract="0.07120528"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="4.70695"
                        xFract="0.75044525"
                        y3="3.98791"
                        yFract="0.51913361"
                        z3="12.22456"
                        zFract="0.4352266"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.52609"
                        xFract="0.40274323"
                        y3="5.51733"
                        yFract="0.7182287"
                        z3="11.62476"
                        zFract="0.41387214"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.44465"
                        xFract="0.07089208"
                        y3="4.13192"
                        yFract="0.53788038"
                        z3="10.77781"
                        zFract="0.38371848"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.55027"
                        xFract="0.72546521"
                        y3="5.42688"
                        yFract="0.7064542"
                        z3="10.07825"
                        zFract="0.3588123"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.5016"
                        xFract="0.3988387"
                        y3="4.16558"
                        yFract="0.54226213"
                        z3="9.39099"
                        zFract="0.33434403"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.39875"
                        xFract="0.06357409"
                        y3="5.46971"
                        yFract="0.71202968"
                        z3="8.61073"
                        zFract="0.30656472"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.57304"
                        xFract="0.72909551"
                        y3="4.17531"
                        yFract="0.54352875"
                        z3="7.89027"
                        zFract="0.28091444"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.48044"
                        xFract="0.39546509"
                        y3="5.4783"
                        yFract="0.7131479"
                        z3="7.1687"
                        zFract="0.25522464"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.38769"
                        xFract="0.06181075"
                        y3="4.19686"
                        yFract="0.54633406"
                        z3="6.40005"
                        zFract="0.22785867"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="4.55335"
                        xFract="0.72595627"
                        y3="5.4767"
                        yFract="0.71293962"
                        z3="5.69594"
                        zFract="0.2027905"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.46261"
                        xFract="0.39262239"
                        y3="4.19639"
                        yFract="0.54627288"
                        z3="4.95675"
                        zFract="0.17647338"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="0.37188"
                        xFract="0.05929011"
                        y3="5.4767"
                        yFract="0.71293962"
                        z3="4.21756"
                        zFract="0.15015627"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.4895"
                        xFract="0.39690956"
                        y3="2.91212"
                        yFract="0.37909064"
                        z3="7.15848"
                        zFract="0.25486078"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.55335"
                        xFract="0.72595627"
                        y3="4.19639"
                        yFract="0.54627288"
                        z3="3.47837"
                        zFract="0.12383915"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.57521"
                        xFract="0.72944148"
                        y3="1.60773"
                        yFract="0.20928925"
                        z3="7.88703"
                        zFract="0.28079909"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.50578"
                        xFract="0.39950513"
                        y3="1.61914"
                        yFract="0.21077456"
                        z3="9.34574"
                        zFract="0.33273301"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.43607"
                        xFract="0.06952414"
                        y3="6.7591"
                        yFract="0.87987842"
                        z3="10.76788"
                        zFract="0.38336495"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.41224"
                        xFract="0.38459173"
                        y3="0.46753"
                        yFract="0.06086159"
                        z3="11.6374"
                        zFract="0.41432216"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.90294"
                        xFract="0.78169261"
                        y3="6.50084"
                        yFract="0.84625895"
                        z3="12.50276"
                        zFract="0.44513126"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.56152"
                        xFract="0.72725884"
                        y3="0.31068"
                        yFract="0.04044335"
                        z3="10.15255"
                        zFract="0.36145758"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.50537"
                        xFract="0.39943977"
                        y3="6.75517"
                        yFract="0.87936683"
                        z3="9.39946"
                        zFract="0.33464559"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.3924"
                        xFract="0.06256168"
                        y3="0.33935"
                        yFract="0.04417552"
                        z3="8.59435"
                        zFract="0.30598154"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.57849"
                        xFract="0.72996443"
                        y3="6.73993"
                        yFract="0.87738293"
                        z3="7.8962"
                        zFract="0.28112556"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.47313"
                        xFract="0.39429963"
                        y3="0.34098"
                        yFract="0.04438771"
                        z3="7.14798"
                        zFract="0.25448695"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.38868"
                        xFract="0.06196859"
                        y3="6.75535"
                        yFract="0.87939026"
                        z3="6.40979"
                        zFract="0.22820544"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="4.55335"
                        xFract="0.72595627"
                        y3="0.35546"
                        yFract="0.04627267"
                        z3="5.69594"
                        zFract="0.2027905"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="2.46261"
                        xFract="0.39262239"
                        y3="6.75701"
                        yFract="0.87960635"
                        z3="4.95675"
                        zFract="0.17647338"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.37188"
                        xFract="0.05929011"
                        y3="0.35546"
                        yFract="0.04627267"
                        z3="4.21756"
                        zFract="0.15015627"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.55335"
                        xFract="0.72595627"
                        y3="6.75701"
                        yFract="0.87960635"
                        z3="3.47837"
                        zFract="0.12383915"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.46261"
                        xFract="0.39262239"
                        y3="0.35546"
                        yFract="0.04627267"
                        z3="2.73919"
                        zFract="0.09752239"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="0.37188"
                        xFract="0.05929011"
                        y3="1.63577"
                        yFract="0.2129394"
                        z3="2.0000"
                        zFract="0.07120528"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.1790"
                        xFract="0.8257058"
                        y3="1.29479"
                        yFract="0.1685517"
                        z3="12.62616"
                        zFract="0.44952462"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="1.86785"
                        xFract="0.29779776"
                        y3="2.96845"
                        yFract="0.3864235"
                        z3="12.67203"
                        zFract="0.45115772"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="0.4364"
                        xFract="0.06957675"
                        y3="1.66908"
                        yFract="0.2172756"
                        z3="10.69278"
                        zFract="0.38069119"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.57603"
                        xFract="0.72957222"
                        y3="2.8302"
                        yFract="0.36842655"
                        z3="10.06197"
                        zFract="0.35823269"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="0.4065"
                        xFract="0.06480969"
                        y3="2.92869"
                        yFract="0.38124767"
                        z3="8.58476"
                        zFract="0.30564012"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.46261"
                        xFract="0.39262239"
                        y3="5.4767"
                        yFract="0.71293962"
                        z3="2.73919"
                        zFract="0.09752239"/>
                  <atom elementType="O"
                        id="a46"
                        x3="0.1229"
                        xFract="0.01959437"
                        y3="5.42548"
                        yFract="0.70627196"
                        z3="12.25405"
                        zFract="0.43627652"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.74352"
                        xFract="0.59684228"
                        y3="0.17991"
                        yFract="0.02342012"
                        z3="12.97112"
                        zFract="0.46180611"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.78954"
                        xFract="0.12587908"
                        y3="1.51324"
                        yFract="0.19698883"
                        z3="12.62745"
                        zFract="0.44957055"/>
                  <atom elementType="O"
                        id="a49"
                        x3="3.0477"
                        xFract="0.4859053"
                        y3="4.27682"
                        yFract="0.556743"
                        z3="13.00816"
                        zFract="0.46312483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
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                  <bond atomRefs2="a7 a22" order="S"/>
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                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a49" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a49" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
               </bondArray>
               <formula concise="Cu45O4">
                  <atomArray count="45 4" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2923.5675999999994</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/45Cu.4O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOOO3O3/rB:;;s2s3;s2s4;s3s4;s4s5s6;s1s5s7;;;s10;s9s10;s10s11s12;s11s13;s3s12s13;s13s14s15;s2s5s14s16;s3s15s16;s3s4s5s7s16s17s18;s1s5s8s17s19;s2s3s4s13s15s16s17s19;s3s6s7s18s19;s3s15s21;s13s21s23;s10s11s14;s24;s9s12;s23s24s26;s10s12s13s14s16s25;s2s24;s12s15s16s18s29;s2s4s21s23s24s30;s14s16s17s20;s3s4s6s23s32;s16s18s19s20s33;s2s4s5;s18s22s35;s4s6s7s36;s5s7s8s36s38;;s11;s11s24s26s30;s9s12s13s15s23s24s28;s2s11s13s14s17s21s24s30s42;s1s7s8s19s20s22s35s37;s11s25;s26s40;s26s41s42;s9s10s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
