<?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">2022-08-04T00:48:54.000</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="2.53054328"
                        xFract="0.13886946"
                        y3="1.46100988"
                        yFract="0.27773893"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.6417736"
                        xFract="0.7222028"
                        y3="4.96792401"
                        yFract="0.94440559"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.60469679"
                        xFract="0.63886946"
                        y3="1.46100988"
                        yFract="0.27773893"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.12323523"
                        xFract="0.7222028"
                        y3="2.33773839"
                        yFract="0.44440559"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.16031198"
                        xFract="0.9722028"
                        y3="2.33773839"
                        yFract="0.44440559"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.6417736"
                        xFract="0.7222028"
                        y3="4.96792401"
                        yFract="0.94440559"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.67885036"
                        xFract="0.9722028"
                        y3="4.96792401"
                        yFract="0.94440559"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.16031192"
                        xFract="0.88886946"
                        y3="4.0911955"
                        yFract="0.77773893"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.12323517"
                        xFract="0.63886946"
                        y3="4.0911955"
                        yFract="0.77773893"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.64177354"
                        xFract="0.88886946"
                        y3="1.46100988"
                        yFract="0.27773893"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.60469679"
                        xFract="0.63886946"
                        y3="1.46100988"
                        yFract="0.27773893"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.08615844"
                        xFract="0.55553613"
                        y3="0.58428132"
                        yFract="0.11107226"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.60469682"
                        xFract="0.55553613"
                        y3="3.21446694"
                        yFract="0.61107226"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.64177357"
                        xFract="0.80553613"
                        y3="3.21446694"
                        yFract="0.61107226"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.1232352"
                        xFract="0.80553613"
                        y3="0.58428132"
                        yFract="0.11107226"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.64177354"
                        xFract="0.88886946"
                        y3="1.46100988"
                        yFract="0.27773893"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.12323523"
                        xFract="0.7222028"
                        y3="2.33773839"
                        yFract="0.44440559"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.12323517"
                        xFract="0.63886946"
                        y3="4.0911955"
                        yFract="0.77773893"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.67885036"
                        xFract="0.9722028"
                        y3="4.96792401"
                        yFract="0.94440559"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.16031192"
                        xFract="0.88886946"
                        y3="4.0911955"
                        yFract="0.77773893"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.16031198"
                        xFract="0.9722028"
                        y3="2.33773839"
                        yFract="0.44440559"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.04908169"
                        xFract="0.30553613"
                        y3="0.58428132"
                        yFract="0.11107226"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.01200494"
                        xFract="0.05553613"
                        y3="0.58428132"
                        yFract="0.11107226"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.53054331"
                        xFract="0.05553613"
                        y3="3.21446694"
                        yFract="0.61107226"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.56762007"
                        xFract="0.30553613"
                        y3="3.21446694"
                        yFract="0.61107226"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.04908166"
                        xFract="0.13886946"
                        y3="4.0911955"
                        yFract="0.77773893"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.56762004"
                        xFract="0.38886946"
                        y3="1.46100988"
                        yFract="0.27773893"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.04908172"
                        xFract="0.2222028"
                        y3="2.33773839"
                        yFract="0.44440559"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.04908166"
                        xFract="0.13886946"
                        y3="4.0911955"
                        yFract="0.77773893"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.53054328"
                        xFract="0.13886946"
                        y3="1.46100988"
                        yFract="0.27773893"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.08615841"
                        xFract="0.38886946"
                        y3="4.0911955"
                        yFract="0.77773893"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.5676201"
                        xFract="0.2222028"
                        y3="4.96792401"
                        yFract="0.94440559"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.08615841"
                        xFract="0.38886946"
                        y3="4.0911955"
                        yFract="0.77773893"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.60469685"
                        xFract="0.4722028"
                        y3="4.96792401"
                        yFract="0.94440559"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.5676201"
                        xFract="0.2222028"
                        y3="4.96792401"
                        yFract="0.94440559"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.08615847"
                        xFract="0.4722028"
                        y3="2.33773839"
                        yFract="0.44440559"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.60469685"
                        xFract="0.4722028"
                        y3="4.96792401"
                        yFract="0.94440559"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.04908172"
                        xFract="0.2222028"
                        y3="2.33773839"
                        yFract="0.44440559"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.08615847"
                        xFract="0.4722028"
                        y3="2.33773839"
                        yFract="0.44440559"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.56762004"
                        xFract="0.38886946"
                        y3="1.46100988"
                        yFract="0.27773893"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.08615844"
                        xFract="0.55553613"
                        y3="0.58428132"
                        yFract="0.11107226"
                        z3="5.71964407"
                        zFract="0.20312006"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.01200494"
                        xFract="0.05553613"
                        y3="0.58428132"
                        yFract="0.11107226"
                        z3="2.00000001"
                        zFract="0.07102542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
               </bondArray>
               <formula concise="Cu40O2">
                  <atomArray count="40 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2573.8388</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.2O">
                  <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/rA:42CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO1/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s12s39;s1;/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">452.0000</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 2</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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-0.830279 -0.066462 0.038372 -0.179807 -0.252636 0.145860 0.987449 0.041435 -0.023923 -0.194422</matrix>
               </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">-141.11392584</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-141.10811770</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-141.11102177</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2982</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4268267E-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="2.53054"
                        xFract="0.13886918"
                        y3="1.46101"
                        yFract="0.27773895"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.64177"
                        xFract="0.72220269"
                        y3="4.96792"
                        yFract="0.94440483"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.6047"
                        xFract="0.63886972"
                        y3="1.46101"
                        yFract="0.27773895"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="9.58641"
                        xFract="0.66328347"
                        y3="2.64768"
                        yFract="0.50332569"
                        z3="10.54053"
                        zFract="0.37432278"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.17485"
                        xFract="0.85605787"
                        y3="3.07473"
                        yFract="0.58450818"
                        z3="10.64618"
                        zFract="0.3780747"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.03119"
                        xFract="0.65925761"
                        y3="0.03867"
                        yFract="0.00735119"
                        z3="10.32703"
                        zFract="0.36674082"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.51079"
                        xFract="0.85605804"
                        y3="0.19249"
                        yFract="0.03659247"
                        z3="10.64618"
                        zFract="0.3780747"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.86108"
                        xFract="0.85602723"
                        y3="4.26396"
                        yFract="0.81058157"
                        z3="8.60632"
                        zFract="0.30563374"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.13343"
                        xFract="0.64831097"
                        y3="3.91019"
                        yFract="0.74332967"
                        z3="8.5202"
                        zFract="0.30257539"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.45676"
                        xFract="0.86856324"
                        y3="1.56783"
                        yFract="0.2980455"
                        z3="8.87585"
                        zFract="0.31520549"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.76655"
                        xFract="0.64831118"
                        y3="1.54268"
                        yFract="0.29326447"
                        z3="8.5202"
                        zFract="0.30257539"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.15266"
                        xFract="0.45308065"
                        y3="1.12323"
                        yFract="0.21352675"
                        z3="7.63363"
                        zFract="0.27109089"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.60296"
                        xFract="0.55534549"
                        y3="3.21547"
                        yFract="0.61126294"
                        z3="6.74769"
                        zFract="0.23962876"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.72021"
                        xFract="0.82449643"
                        y3="2.95137"
                        yFract="0.56105736"
                        z3="6.86853"
                        zFract="0.24392011"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.3903"
                        xFract="0.82449635"
                        y3="0.6479"
                        yFract="0.12316621"
                        z3="6.86853"
                        zFract="0.24392011"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.64177"
                        xFract="0.88886916"
                        y3="1.46101"
                        yFract="0.27773895"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.12324"
                        xFract="0.72220312"
                        y3="2.33774"
                        yFract="0.4444059"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.12324"
                        xFract="0.63886964"
                        y3="4.0912"
                        yFract="0.77773978"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.67885"
                        xFract="0.97220296"
                        y3="4.96792"
                        yFract="0.94440483"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.16031"
                        xFract="0.88886909"
                        y3="4.0912"
                        yFract="0.77773978"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.16031"
                        xFract="0.97220256"
                        y3="2.33774"
                        yFract="0.4444059"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.61685"
                        xFract="0.25385746"
                        y3="0.92303"
                        yFract="0.1754686"
                        z3="7.10674"
                        zFract="0.2523796"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.99641"
                        xFract="0.05382475"
                        y3="0.59328"
                        yFract="0.11278291"
                        z3="6.91149"
                        zFract="0.24544574"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.43953"
                        xFract="0.04554716"
                        y3="3.26701"
                        yFract="0.62106073"
                        z3="6.84725"
                        zFract="0.2431644"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.05814"
                        xFract="0.25385782"
                        y3="3.41941"
                        yFract="0.65003207"
                        z3="7.10674"
                        zFract="0.2523796"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.31578"
                        xFract="0.06080272"
                        y3="4.46372"
                        yFract="0.84855608"
                        z3="8.86104"
                        zFract="0.31467954"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.56762"
                        xFract="0.38886945"
                        y3="1.46101"
                        yFract="0.27773895"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.04908"
                        xFract="0.22220258"
                        y3="2.33774"
                        yFract="0.4444059"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.04908"
                        xFract="0.13886911"
                        y3="4.0912"
                        yFract="0.77773978"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="1.84128"
                        xFract="0.06080324"
                        y3="1.9098"
                        yFract="0.36305422"
                        z3="8.86104"
                        zFract="0.31467954"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.08616"
                        xFract="0.38886938"
                        y3="4.0912"
                        yFract="0.77773978"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.56762"
                        xFract="0.22220298"
                        y3="4.96792"
                        yFract="0.94440483"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.14108"
                        xFract="0.39489767"
                        y3="4.05948"
                        yFract="0.77170979"
                        z3="8.38398"
                        zFract="0.29773785"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.58876"
                        xFract="0.45819811"
                        y3="5.2350"
                        yFract="0.99517691"
                        z3="9.97228"
                        zFract="0.35414269"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.52265"
                        xFract="0.217267"
                        y3="4.99389"
                        yFract="0.94934174"
                        z3="9.84611"
                        zFract="0.34966205"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.8469"
                        xFract="0.45819859"
                        y3="2.2180"
                        yFract="0.42164324"
                        z3="9.97228"
                        zFract="0.35414269"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.6047"
                        xFract="0.47220325"
                        y3="4.96792"
                        yFract="0.94440483"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.53859"
                        xFract="0.05641935"
                        y3="3.20982"
                        yFract="0.61018887"
                        z3="10.75664"
                        zFract="0.38199743"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.08616"
                        xFract="0.47220285"
                        y3="2.33774"
                        yFract="0.4444059"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="4.39621"
                        xFract="0.26030145"
                        y3="2.13733"
                        yFract="0.40630783"
                        z3="9.28761"
                        zFract="0.3298282"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.08616"
                        xFract="0.55553632"
                        y3="0.58428"
                        yFract="0.11107201"
                        z3="5.71964"
                        zFract="0.20311992"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.0120"
                        xFract="0.05553579"
                        y3="0.58428"
                        yFract="0.11107201"
                        z3="2.0000"
                        zFract="0.07102542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
               </bondArray>
               <formula concise="Cu40O2">
                  <atomArray count="40 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2573.8388</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.2O">
                  <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/rA:42CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O1/rB:;;;s4;;s4s6;s5;s4;s5s7;s4s6;;s9s11;s2s8s9s10;s10s11s14;;s13s14s15;;;;s14;s12;s22;s22;s12s24;s24s25;;s22s24s25;;s22s23s24;;s25;s13s25;s9s33;s26s33;s6s11s12s33;s13;s26s30;s13;s12s22s25s26s30s36s38;s39;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
