<?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">2022-08-04T00:18:46.000</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="2.45775713"
                        xFract="0.13487515"
                        y3="1.41898677"
                        yFract="0.26975031"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.56898745"
                        xFract="0.71820849"
                        y3="4.9259009"
                        yFract="0.93641697"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.53191063"
                        xFract="0.63487515"
                        y3="1.41898677"
                        yFract="0.26975031"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.05044907"
                        xFract="0.71820849"
                        y3="2.29571528"
                        yFract="0.43641697"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.08752582"
                        xFract="0.96820849"
                        y3="2.29571528"
                        yFract="0.43641697"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.56898745"
                        xFract="0.71820849"
                        y3="4.9259009"
                        yFract="0.93641697"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.6060642"
                        xFract="0.96820849"
                        y3="4.9259009"
                        yFract="0.93641697"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.08752576"
                        xFract="0.88487515"
                        y3="4.0491724"
                        yFract="0.76975031"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.05044901"
                        xFract="0.63487515"
                        y3="4.0491724"
                        yFract="0.76975031"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.56898739"
                        xFract="0.88487515"
                        y3="1.41898677"
                        yFract="0.26975031"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.53191063"
                        xFract="0.63487515"
                        y3="1.41898677"
                        yFract="0.26975031"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.01337229"
                        xFract="0.55154182"
                        y3="0.54225822"
                        yFract="0.10308364"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.53191066"
                        xFract="0.55154182"
                        y3="3.17244384"
                        yFract="0.60308364"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.56898742"
                        xFract="0.80154182"
                        y3="3.17244384"
                        yFract="0.60308364"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.05044904"
                        xFract="0.80154182"
                        y3="0.54225822"
                        yFract="0.10308364"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.56898739"
                        xFract="0.88487515"
                        y3="1.41898677"
                        yFract="0.26975031"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.05044907"
                        xFract="0.71820849"
                        y3="2.29571528"
                        yFract="0.43641697"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.05044901"
                        xFract="0.63487515"
                        y3="4.0491724"
                        yFract="0.76975031"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.6060642"
                        xFract="0.96820849"
                        y3="4.9259009"
                        yFract="0.93641697"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.08752576"
                        xFract="0.88487515"
                        y3="4.0491724"
                        yFract="0.76975031"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.08752582"
                        xFract="0.96820849"
                        y3="2.29571528"
                        yFract="0.43641697"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.97629553"
                        xFract="0.30154182"
                        y3="0.54225822"
                        yFract="0.10308364"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.93921878"
                        xFract="0.05154182"
                        y3="0.54225822"
                        yFract="0.10308364"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.45775716"
                        xFract="0.05154182"
                        y3="3.17244384"
                        yFract="0.60308364"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.49483391"
                        xFract="0.30154182"
                        y3="3.17244384"
                        yFract="0.60308364"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.9762955"
                        xFract="0.13487515"
                        y3="4.0491724"
                        yFract="0.76975031"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.49483388"
                        xFract="0.38487515"
                        y3="1.41898677"
                        yFract="0.26975031"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.97629556"
                        xFract="0.21820849"
                        y3="2.29571528"
                        yFract="0.43641697"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.9762955"
                        xFract="0.13487515"
                        y3="4.0491724"
                        yFract="0.76975031"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.45775713"
                        xFract="0.13487515"
                        y3="1.41898677"
                        yFract="0.26975031"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.01337226"
                        xFract="0.38487515"
                        y3="4.0491724"
                        yFract="0.76975031"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.49483394"
                        xFract="0.21820849"
                        y3="4.9259009"
                        yFract="0.93641697"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.01337226"
                        xFract="0.38487515"
                        y3="4.0491724"
                        yFract="0.76975031"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.53191069"
                        xFract="0.46820849"
                        y3="4.9259009"
                        yFract="0.93641697"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.49483394"
                        xFract="0.21820849"
                        y3="4.9259009"
                        yFract="0.93641697"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.01337232"
                        xFract="0.46820849"
                        y3="2.29571528"
                        yFract="0.43641697"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.53191069"
                        xFract="0.46820849"
                        y3="4.9259009"
                        yFract="0.93641697"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.97629556"
                        xFract="0.21820849"
                        y3="2.29571528"
                        yFract="0.43641697"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.01337232"
                        xFract="0.46820849"
                        y3="2.29571528"
                        yFract="0.43641697"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.49483388"
                        xFract="0.38487515"
                        y3="1.41898677"
                        yFract="0.26975031"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.01337229"
                        xFract="0.55154182"
                        y3="0.54225822"
                        yFract="0.10308364"
                        z3="5.71964407"
                        zFract="0.20312006"/>
                  <atom elementType="O"
                        id="a42"
                        x3="7.01337229"
                        xFract="0.55154182"
                        y3="0.54225822"
                        yFract="0.10308364"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a43"
                        x3="10.05044907"
                        xFract="0.71820849"
                        y3="2.29571528"
                        yFract="0.43641697"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="O"
                        id="a44"
                        x3="7.01337229"
                        xFract="0.55154182"
                        y3="0.54225822"
                        yFract="0.10308364"
                        z3="13.15893246"
                        zFract="0.46730935"/>
                  <atom elementType="O"
                        id="a45"
                        x3="7.01337226"
                        xFract="0.38487515"
                        y3="4.0491724"
                        yFract="0.76975031"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="O"
                        id="a46"
                        x3="3.97629556"
                        xFract="0.21820849"
                        y3="2.29571528"
                        yFract="0.43641697"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.93921878"
                        xFract="0.05154182"
                        y3="0.54225822"
                        yFract="0.10308364"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.93921878"
                        xFract="0.05154182"
                        y3="0.54225822"
                        yFract="0.10308364"
                        z3="5.71964407"
                        zFract="0.20312006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
               </bondArray>
               <formula concise="Cu40O8">
                  <atomArray count="40 8" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2669.835200000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.8O">
                  <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/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOOO4O1O4O4OO1/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s12s39;s3s27;s13s14s15s17;s36;s33s34s35s36;s22s24s25s28;s23s30;s23;/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">488.0000</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 8</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>
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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">-180.14805918</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-180.14075877</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-180.14440898</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.0180</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2963254E-02</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="2.45776"
                        xFract="0.13487523"
                        y3="1.41899"
                        yFract="0.26975092"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.56899"
                        xFract="0.71820874"
                        y3="4.9259"
                        yFract="0.9364168"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.53191"
                        xFract="0.63487494"
                        y3="1.41899"
                        yFract="0.26975092"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="9.76281"
                        xFract="0.68663847"
                        y3="2.46179"
                        yFract="0.46798788"
                        z3="10.86466"
                        zFract="0.38583352"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.9979"
                        xFract="0.94246976"
                        y3="2.68206"
                        yFract="0.50986135"
                        z3="10.91713"
                        zFract="0.38769687"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.67018"
                        xFract="0.72931472"
                        y3="4.86748"
                        yFract="0.92531112"
                        z3="11.17163"
                        zFract="0.39673485"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.22667"
                        xFract="0.94246985"
                        y3="4.81035"
                        yFract="0.91445067"
                        z3="10.91713"
                        zFract="0.38769687"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.75692"
                        xFract="0.84858952"
                        y3="4.24005"
                        yFract="0.80603627"
                        z3="9.08169"
                        zFract="0.32251542"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.10504"
                        xFract="0.63154491"
                        y3="4.2138"
                        yFract="0.80104612"
                        z3="9.18695"
                        zFract="0.32625349"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.33416"
                        xFract="0.85910148"
                        y3="1.55457"
                        yFract="0.29552477"
                        z3="9.32786"
                        zFract="0.33125759"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.41663"
                        xFract="0.63154482"
                        y3="1.28939"
                        yFract="0.24511388"
                        z3="9.18695"
                        zFract="0.32625349"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.64874"
                        xFract="0.51152167"
                        y3="0.75278"
                        yFract="0.14310397"
                        z3="7.59989"
                        zFract="0.26989269"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.38968"
                        xFract="0.53593138"
                        y3="3.25456"
                        yFract="0.61869398"
                        z3="7.14528"
                        zFract="0.25374826"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.77653"
                        xFract="0.811436"
                        y3="3.32373"
                        yFract="0.63184324"
                        z3="7.08707"
                        zFract="0.25168106"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.0232"
                        xFract="0.81143568"
                        y3="0.28688"
                        yFract="0.05453607"
                        z3="7.08707"
                        zFract="0.25168106"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.56899"
                        xFract="0.88487521"
                        y3="1.41899"
                        yFract="0.26975092"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.05045"
                        xFract="0.71820834"
                        y3="2.29572"
                        yFract="0.43641787"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.05045"
                        xFract="0.63487535"
                        y3="4.04917"
                        yFract="0.76974985"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.60606"
                        xFract="0.96820819"
                        y3="4.9259"
                        yFract="0.9364168"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.08753"
                        xFract="0.88487561"
                        y3="4.04917"
                        yFract="0.76974985"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.08753"
                        xFract="0.96820861"
                        y3="2.29572"
                        yFract="0.43641787"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.0913"
                        xFract="0.32674545"
                        y3="0.21113"
                        yFract="0.04013595"
                        z3="7.24987"
                        zFract="0.25746253"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.00182"
                        xFract="0.05841285"
                        y3="0.50611"
                        yFract="0.09621184"
                        z3="7.5681"
                        zFract="0.26876374"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.16009"
                        xFract="0.01887156"
                        y3="3.3443"
                        yFract="0.63575361"
                        z3="7.16874"
                        zFract="0.25458138"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.8391"
                        xFract="0.32674537"
                        y3="3.23841"
                        yFract="0.61562385"
                        z3="7.24987"
                        zFract="0.25746253"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.01774"
                        xFract="0.15643049"
                        y3="3.6674"
                        yFract="0.69717513"
                        z3="9.0542"
                        zFract="0.32153918"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.49483"
                        xFract="0.38487468"
                        y3="1.41899"
                        yFract="0.26975092"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.9763"
                        xFract="0.21820863"
                        y3="2.29572"
                        yFract="0.43641787"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.9763"
                        xFract="0.13487563"
                        y3="4.04917"
                        yFract="0.76974985"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.80911"
                        xFract="0.15643103"
                        y3="1.57398"
                        yFract="0.29921462"
                        z3="9.0542"
                        zFract="0.32153918"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.01337"
                        xFract="0.38487508"
                        y3="4.04917"
                        yFract="0.76974985"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.49483"
                        xFract="0.21820821"
                        y3="4.9259"
                        yFract="0.9364168"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.45096"
                        xFract="0.43290249"
                        y3="3.79653"
                        yFract="0.72172283"
                        z3="9.27946"
                        zFract="0.32953877"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.7006"
                        xFract="0.48418072"
                        y3="4.8820"
                        yFract="0.92807138"
                        z3="11.46268"
                        zFract="0.40707083"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.49636"
                        xFract="0.21837597"
                        y3="4.92502"
                        yFract="0.93624951"
                        z3="10.61915"
                        zFract="0.37711479"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.13574"
                        xFract="0.48418086"
                        y3="2.17158"
                        yFract="0.41281877"
                        z3="11.46268"
                        zFract="0.40707083"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.53191"
                        xFract="0.46820848"
                        y3="4.9259"
                        yFract="0.9364168"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.39897"
                        xFract="0.15484452"
                        y3="2.62903"
                        yFract="0.49978032"
                        z3="11.11759"
                        zFract="0.39481575"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.01337"
                        xFract="0.46820807"
                        y3="2.29572"
                        yFract="0.43641787"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.37249"
                        xFract="0.37144744"
                        y3="1.48962"
                        yFract="0.28317773"
                        z3="9.51917"
                        zFract="0.33805152"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.01337"
                        xFract="0.55154155"
                        y3="0.54226"
                        yFract="0.10308398"
                        z3="5.71964"
                        zFract="0.20311992"/>
                  <atom elementType="O"
                        id="a42"
                        x3="7.01337"
                        xFract="0.55154155"
                        y3="0.54226"
                        yFract="0.10308398"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a43"
                        x3="10.13303"
                        xFract="0.727272"
                        y3="2.24804"
                        yFract="0.42735387"
                        z3="6.97815"
                        zFract="0.24781302"/>
                  <atom elementType="O"
                        id="a44"
                        x3="7.19045"
                        xFract="0.57097704"
                        y3="0.44002"
                        yFract="0.08364809"
                        z3="12.10608"
                        zFract="0.42991971"/>
                  <atom elementType="O"
                        id="a45"
                        x3="7.02267"
                        xFract="0.38589535"
                        y3="4.04381"
                        yFract="0.76873092"
                        z3="11.30078"
                        zFract="0.40132132"/>
                  <atom elementType="O"
                        id="a46"
                        x3="3.90917"
                        xFract="0.21084116"
                        y3="2.33447"
                        yFract="0.44378427"
                        z3="6.9905"
                        zFract="0.2482516"/>
                  <atom elementType="O"
                        id="a47"
                        x3="1.08105"
                        xFract="0.06710855"
                        y3="0.46037"
                        yFract="0.08751664"
                        z3="9.4626"
                        zFract="0.33604257"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.93922"
                        xFract="0.05154184"
                        y3="0.54226"
                        yFract="0.10308398"
                        z3="5.71964"
                        zFract="0.20311992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a42" 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 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
               </bondArray>
               <formula concise="Cu40O8">
                  <atomArray count="40 8" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2669.835200000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.8O">
                  <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/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOOO4O1O4O4OO1/rB:;;;;s5;s5s6;s5s6s7;s4s6s8;s4s5;s4;s11;;s2s8;;;;;;;s14;s12;;;s12s13;s24s25;;;;s22s23s24s26;;;s9s11s13s25;;s26s33;;s13;s26s30;s13s25;s12s26s30;s12s39;s3s27;s13s14s15s17;s36;s33s34s35s36;s22s24s25s28;s23s30;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
