<?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">2022-08-04T00:48:57.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.074153507141149</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.158932534</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="2.57486644"
                        xFract="0.14182304"
                        y3="1.47563213"
                        yFract="0.28051863"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.68609667"
                        xFract="0.72515637"
                        y3="4.98254631"
                        yFract="0.9471853"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.64901995"
                        xFract="0.64182304"
                        y3="1.47563213"
                        yFract="0.28051863"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.16755829"
                        xFract="0.72515637"
                        y3="2.35236069"
                        yFract="0.4471853"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.20463505"
                        xFract="0.97515637"
                        y3="2.35236069"
                        yFract="0.4471853"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.68609667"
                        xFract="0.72515637"
                        y3="4.98254631"
                        yFract="0.9471853"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.72317342"
                        xFract="0.97515637"
                        y3="4.98254631"
                        yFract="0.9471853"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.20463508"
                        xFract="0.89182304"
                        y3="4.10581776"
                        yFract="0.78051863"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.16755833"
                        xFract="0.64182304"
                        y3="4.10581776"
                        yFract="0.78051863"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.6860967"
                        xFract="0.89182304"
                        y3="1.47563213"
                        yFract="0.28051863"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.64901995"
                        xFract="0.64182304"
                        y3="1.47563213"
                        yFract="0.28051863"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.13048163"
                        xFract="0.55848971"
                        y3="0.59890363"
                        yFract="0.11385197"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.64902001"
                        xFract="0.55848971"
                        y3="3.22908925"
                        yFract="0.61385197"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.68609676"
                        xFract="0.80848971"
                        y3="3.22908925"
                        yFract="0.61385197"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.16755839"
                        xFract="0.80848971"
                        y3="0.59890363"
                        yFract="0.11385197"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.6860967"
                        xFract="0.89182304"
                        y3="1.47563213"
                        yFract="0.28051863"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.16755829"
                        xFract="0.72515637"
                        y3="2.35236069"
                        yFract="0.4471853"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.16755833"
                        xFract="0.64182304"
                        y3="4.10581776"
                        yFract="0.78051863"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.72317342"
                        xFract="0.97515637"
                        y3="4.98254631"
                        yFract="0.9471853"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.20463508"
                        xFract="0.89182304"
                        y3="4.10581776"
                        yFract="0.78051863"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.20463505"
                        xFract="0.97515637"
                        y3="2.35236069"
                        yFract="0.4471853"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.09340488"
                        xFract="0.30848971"
                        y3="0.59890363"
                        yFract="0.11385197"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.05632813"
                        xFract="0.05848971"
                        y3="0.59890363"
                        yFract="0.11385197"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.5748665"
                        xFract="0.05848971"
                        y3="3.22908925"
                        yFract="0.61385197"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.61194326"
                        xFract="0.30848971"
                        y3="3.22908925"
                        yFract="0.61385197"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.09340482"
                        xFract="0.14182304"
                        y3="4.10581776"
                        yFract="0.78051863"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.6119432"
                        xFract="0.39182304"
                        y3="1.47563213"
                        yFract="0.28051863"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.09340479"
                        xFract="0.22515637"
                        y3="2.35236069"
                        yFract="0.4471853"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.09340482"
                        xFract="0.14182304"
                        y3="4.10581776"
                        yFract="0.78051863"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.57486644"
                        xFract="0.14182304"
                        y3="1.47563213"
                        yFract="0.28051863"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.13048157"
                        xFract="0.39182304"
                        y3="4.10581776"
                        yFract="0.78051863"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.61194316"
                        xFract="0.22515637"
                        y3="4.98254631"
                        yFract="0.9471853"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.13048157"
                        xFract="0.39182304"
                        y3="4.10581776"
                        yFract="0.78051863"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.64901992"
                        xFract="0.47515637"
                        y3="4.98254631"
                        yFract="0.9471853"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.61194316"
                        xFract="0.22515637"
                        y3="4.98254631"
                        yFract="0.9471853"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.13048154"
                        xFract="0.47515637"
                        y3="2.35236069"
                        yFract="0.4471853"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.64901992"
                        xFract="0.47515637"
                        y3="4.98254631"
                        yFract="0.9471853"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.09340479"
                        xFract="0.22515637"
                        y3="2.35236069"
                        yFract="0.4471853"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.13048154"
                        xFract="0.47515637"
                        y3="2.35236069"
                        yFract="0.4471853"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.6119432"
                        xFract="0.39182304"
                        y3="1.47563213"
                        yFract="0.28051863"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.13048163"
                        xFract="0.55848971"
                        y3="0.59890363"
                        yFract="0.11385197"
                        z3="8.81934754"
                        zFract="0.31319893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
               </bondArray>
               <formula concise="Cu40O">
                  <atomArray count="40 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2557.8394</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.O">
                  <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/rA:41CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s11s12s40;/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">446.0000</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">40 1</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">3 6 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="8">1 2 3 4 5 6 7 8</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">-133.12931741</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-133.12080614</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-133.12506177</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2068</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1723352E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.074153507141149</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.158932534</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="2.57487"
                        xFract="0.14182343"
                        y3="1.47563"
                        yFract="0.28051822"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.6861"
                        xFract="0.72515647"
                        y3="4.98255"
                        yFract="0.947186"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.64902"
                        xFract="0.64182315"
                        y3="1.47563"
                        yFract="0.28051822"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.6693"
                        xFract="0.78022486"
                        y3="2.06268"
                        yFract="0.39211681"
                        z3="9.91081"
                        zFract="0.35195972"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.21484"
                        xFract="0.98711067"
                        y3="2.1185"
                        yFract="0.40272823"
                        z3="9.79888"
                        zFract="0.34798478"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.2887"
                        xFract="0.79129504"
                        y3="4.63463"
                        yFract="0.88104618"
                        z3="9.8026"
                        zFract="0.34811689"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.93081"
                        xFract="0.98711101"
                        y3="5.09064"
                        yFract="0.96773398"
                        z3="9.79888"
                        zFract="0.34798478"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.68485"
                        xFract="0.94452913"
                        y3="3.82856"
                        yFract="0.72781175"
                        z3="8.00962"
                        zFract="0.28444331"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.90009"
                        xFract="0.62689439"
                        y3="3.95667"
                        yFract="0.75216554"
                        z3="8.45133"
                        zFract="0.30012963"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.7034"
                        xFract="0.89372226"
                        y3="1.46564"
                        yFract="0.27861912"
                        z3="7.87591"
                        zFract="0.27969491"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.64445"
                        xFract="0.62689428"
                        y3="1.78184"
                        yFract="0.33872894"
                        z3="8.45133"
                        zFract="0.30012963"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.16585"
                        xFract="0.56237173"
                        y3="0.57848"
                        yFract="0.10996942"
                        z3="6.36387"
                        zFract="0.22599827"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.79339"
                        xFract="0.57433486"
                        y3="3.14574"
                        yFract="0.59800722"
                        z3="6.2824"
                        zFract="0.22310505"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.61355"
                        xFract="0.79378469"
                        y3="3.41285"
                        yFract="0.64878501"
                        z3="6.36086"
                        zFract="0.22589138"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.97214"
                        xFract="0.79378443"
                        y3="0.56985"
                        yFract="0.10832886"
                        z3="6.36086"
                        zFract="0.22589138"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.6861"
                        xFract="0.89182341"
                        y3="1.47563"
                        yFract="0.28051822"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.16756"
                        xFract="0.72515654"
                        y3="2.35236"
                        yFract="0.44718517"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.16756"
                        xFract="0.64182307"
                        y3="4.10582"
                        yFract="0.78051906"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.72317"
                        xFract="0.97515591"
                        y3="4.98255"
                        yFract="0.947186"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.20464"
                        xFract="0.89182334"
                        y3="4.10582"
                        yFract="0.78051906"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.20464"
                        xFract="0.97515681"
                        y3="2.35236"
                        yFract="0.44718517"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.14473"
                        xFract="0.30883908"
                        y3="0.68045"
                        yFract="0.12935399"
                        z3="6.14216"
                        zFract="0.21812475"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.07467"
                        xFract="0.060503"
                        y3="0.58831"
                        yFract="0.11183811"
                        z3="6.17516"
                        zFract="0.21929667"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.69481"
                        xFract="0.07165406"
                        y3="3.15984"
                        yFract="0.60068764"
                        z3="6.16641"
                        zFract="0.21898593"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.56699"
                        xFract="0.3088394"
                        y3="3.14387"
                        yFract="0.59765173"
                        z3="6.14216"
                        zFract="0.21812475"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.21071"
                        xFract="0.15203269"
                        y3="4.09417"
                        yFract="0.77830438"
                        z3="7.96346"
                        zFract="0.28280404"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.61194"
                        xFract="0.39182288"
                        y3="1.47563"
                        yFract="0.28051822"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.0934"
                        xFract="0.22515601"
                        y3="2.35236"
                        yFract="0.44718517"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.0934"
                        xFract="0.14182254"
                        y3="4.10582"
                        yFract="0.78051906"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.64361"
                        xFract="0.15203332"
                        y3="1.37986"
                        yFract="0.26231228"
                        z3="7.96346"
                        zFract="0.28280404"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.13048"
                        xFract="0.3918228"
                        y3="4.10582"
                        yFract="0.78051906"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.61194"
                        xFract="0.22515593"
                        y3="4.98255"
                        yFract="0.947186"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.04758"
                        xFract="0.38272425"
                        y3="4.15368"
                        yFract="0.78961727"
                        z3="7.80855"
                        zFract="0.27730277"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="7.75636"
                        xFract="0.38962077"
                        y3="5.23621"
                        yFract="0.99540693"
                        z3="9.84346"
                        zFract="0.34956794"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.34257"
                        xFract="0.19559136"
                        y3="5.13807"
                        yFract="0.97675045"
                        z3="9.86481"
                        zFract="0.35032613"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.46447"
                        xFract="0.38962081"
                        y3="2.99859"
                        yFract="0.57003391"
                        z3="9.84346"
                        zFract="0.34956794"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.64902"
                        xFract="0.4751562"
                        y3="4.98255"
                        yFract="0.947186"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.69865"
                        xFract="0.18183031"
                        y3="2.58027"
                        yFract="0.49051101"
                        z3="9.82939"
                        zFract="0.34906827"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.13048"
                        xFract="0.47515628"
                        y3="2.35236"
                        yFract="0.44718517"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.28621"
                        xFract="0.35607203"
                        y3="1.6637"
                        yFract="0.31627045"
                        z3="8.12001"
                        zFract="0.28836356"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.03301"
                        xFract="0.54779169"
                        y3="0.65518"
                        yFract="0.12455014"
                        z3="8.41895"
                        zFract="0.29897973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
               </bondArray>
               <formula concise="Cu40O">
                  <atomArray count="40 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2557.8394</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.O">
                  <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/rA:41CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3/rB:;;;s4;s5;s6;s5s6s7;s4;s4s5;s4s9;;s9s11;s2s8s10;s10;;s13s14s15;;;;s14;;;;;s24s25;;s22s24s25;;s22s23s24;;s25;s13s25;s33;s26s34;s33s34s35;s13;s26s30;s12s13s25;s22s25s26s30s36s38;s11s12s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
