<?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">2022-08-04T00:49:57.000</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="2.55586992"
                        xFract="0.13973808"
                        y3="1.48659985"
                        yFract="0.2826036"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.66710012"
                        xFract="0.72307141"
                        y3="4.99351398"
                        yFract="0.94927026"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.63002343"
                        xFract="0.63973808"
                        y3="1.48659985"
                        yFract="0.2826036"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.14856174"
                        xFract="0.72307141"
                        y3="2.36332836"
                        yFract="0.44927026"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.1856385"
                        xFract="0.97307141"
                        y3="2.36332836"
                        yFract="0.44927026"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.66710012"
                        xFract="0.72307141"
                        y3="4.99351398"
                        yFract="0.94927026"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.70417687"
                        xFract="0.97307141"
                        y3="4.99351398"
                        yFract="0.94927026"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.18563856"
                        xFract="0.88973808"
                        y3="4.11678547"
                        yFract="0.7826036"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.1485618"
                        xFract="0.63973808"
                        y3="4.11678547"
                        yFract="0.7826036"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.66710018"
                        xFract="0.88973808"
                        y3="1.48659985"
                        yFract="0.2826036"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.63002343"
                        xFract="0.63973808"
                        y3="1.48659985"
                        yFract="0.2826036"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.11148496"
                        xFract="0.55640474"
                        y3="0.60987129"
                        yFract="0.11593693"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.63002334"
                        xFract="0.55640474"
                        y3="3.24005691"
                        yFract="0.61593693"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.66710009"
                        xFract="0.80640474"
                        y3="3.24005691"
                        yFract="0.61593693"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.14856171"
                        xFract="0.80640474"
                        y3="0.60987129"
                        yFract="0.11593693"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.66710018"
                        xFract="0.88973808"
                        y3="1.48659985"
                        yFract="0.2826036"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.14856174"
                        xFract="0.72307141"
                        y3="2.36332836"
                        yFract="0.44927026"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.1485618"
                        xFract="0.63973808"
                        y3="4.11678547"
                        yFract="0.7826036"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.70417687"
                        xFract="0.97307141"
                        y3="4.99351398"
                        yFract="0.94927026"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.18563856"
                        xFract="0.88973808"
                        y3="4.11678547"
                        yFract="0.7826036"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.1856385"
                        xFract="0.97307141"
                        y3="2.36332836"
                        yFract="0.44927026"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.07440821"
                        xFract="0.30640474"
                        y3="0.60987129"
                        yFract="0.11593693"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.03733145"
                        xFract="0.05640474"
                        y3="0.60987129"
                        yFract="0.11593693"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.55586983"
                        xFract="0.05640474"
                        y3="3.24005691"
                        yFract="0.61593693"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.59294658"
                        xFract="0.30640474"
                        y3="3.24005691"
                        yFract="0.61593693"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.0744083"
                        xFract="0.13973808"
                        y3="4.11678547"
                        yFract="0.7826036"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.59294667"
                        xFract="0.38973808"
                        y3="1.48659985"
                        yFract="0.2826036"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.07440824"
                        xFract="0.22307141"
                        y3="2.36332836"
                        yFract="0.44927026"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.0744083"
                        xFract="0.13973808"
                        y3="4.11678547"
                        yFract="0.7826036"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.55586992"
                        xFract="0.13973808"
                        y3="1.48659985"
                        yFract="0.2826036"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.11148505"
                        xFract="0.38973808"
                        y3="4.11678547"
                        yFract="0.7826036"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.59294661"
                        xFract="0.22307141"
                        y3="4.99351398"
                        yFract="0.94927026"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.11148505"
                        xFract="0.38973808"
                        y3="4.11678547"
                        yFract="0.7826036"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.63002337"
                        xFract="0.47307141"
                        y3="4.99351398"
                        yFract="0.94927026"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.59294661"
                        xFract="0.22307141"
                        y3="4.99351398"
                        yFract="0.94927026"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.11148499"
                        xFract="0.47307141"
                        y3="2.36332836"
                        yFract="0.44927026"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.63002337"
                        xFract="0.47307141"
                        y3="4.99351398"
                        yFract="0.94927026"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.07440824"
                        xFract="0.22307141"
                        y3="2.36332836"
                        yFract="0.44927026"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.11148499"
                        xFract="0.47307141"
                        y3="2.36332836"
                        yFract="0.44927026"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.59294667"
                        xFract="0.38973808"
                        y3="1.48659985"
                        yFract="0.2826036"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="O"
                        id="a41"
                        x3="4.07440824"
                        xFract="0.22307141"
                        y3="2.36332836"
                        yFract="0.44927026"
                        z3="6.33958493"
                        zFract="0.22513584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a28 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:41CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s22s24s25s28;/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">-134.02297384</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-134.02179918</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-134.02238651</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2169</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2696654E-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="2.55587"
                        xFract="0.13973808"
                        y3="1.4866"
                        yFract="0.28260363"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.6671"
                        xFract="0.72307159"
                        y3="4.99351"
                        yFract="0.9492695"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.63002"
                        xFract="0.63973779"
                        y3="1.4866"
                        yFract="0.28260363"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="9.47294"
                        xFract="0.64891871"
                        y3="2.7534"
                        yFract="0.52342313"
                        z3="10.16622"
                        zFract="0.36103002"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.92942"
                        xFract="0.82866022"
                        y3="3.22612"
                        yFract="0.61328751"
                        z3="10.03051"
                        zFract="0.35621059"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.81565"
                        xFract="0.6336902"
                        y3="0.20332"
                        yFract="0.03865126"
                        z3="10.01465"
                        zFract="0.35564736"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.29179"
                        xFract="0.82865982"
                        y3="0.38967"
                        yFract="0.07407652"
                        z3="10.03051"
                        zFract="0.35621059"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.59095"
                        xFract="0.82446819"
                        y3="4.46013"
                        yFract="0.84787362"
                        z3="8.0486"
                        zFract="0.2858276"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.05605"
                        xFract="0.63720548"
                        y3="4.00984"
                        yFract="0.7622732"
                        z3="8.13401"
                        zFract="0.28886074"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.27038"
                        xFract="0.84619602"
                        y3="1.71565"
                        yFract="0.32614618"
                        z3="8.21993"
                        zFract="0.29191199"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.67638"
                        xFract="0.63720507"
                        y3="1.62019"
                        yFract="0.30799917"
                        z3="8.13401"
                        zFract="0.28886074"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.32648"
                        xFract="0.58000163"
                        y3="0.48574"
                        yFract="0.09233949"
                        z3="6.2603"
                        zFract="0.22232022"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.68519"
                        xFract="0.56245937"
                        y3="3.20821"
                        yFract="0.60988281"
                        z3="6.18711"
                        zFract="0.21972104"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.59255"
                        xFract="0.80332807"
                        y3="3.17567"
                        yFract="0.60369694"
                        z3="6.21873"
                        zFract="0.22084395"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.16704"
                        xFract="0.80332733"
                        y3="0.70663"
                        yFract="0.13433082"
                        z3="6.21873"
                        zFract="0.22084395"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.6671"
                        xFract="0.88973806"
                        y3="1.4866"
                        yFract="0.28260363"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.14856"
                        xFract="0.72307119"
                        y3="2.36333"
                        yFract="0.44927057"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.14856"
                        xFract="0.63973772"
                        y3="4.11679"
                        yFract="0.78260446"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.70418"
                        xFract="0.97307186"
                        y3="4.99351"
                        yFract="0.9492695"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.18564"
                        xFract="0.88973798"
                        y3="4.11679"
                        yFract="0.78260446"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.18564"
                        xFract="0.97307146"
                        y3="2.36333"
                        yFract="0.44927057"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.16557"
                        xFract="0.32570937"
                        y3="0.36157"
                        yFract="0.06873469"
                        z3="6.43092"
                        zFract="0.2283794"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.80876"
                        xFract="0.03131782"
                        y3="0.74184"
                        yFract="0.14102427"
                        z3="6.42001"
                        zFract="0.22799195"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.15198"
                        xFract="0.01207608"
                        y3="3.47324"
                        yFract="0.66026519"
                        z3="6.38225"
                        zFract="0.22665099"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.85357"
                        xFract="0.32570993"
                        y3="3.28526"
                        yFract="0.62453007"
                        z3="6.43092"
                        zFract="0.2283794"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.9287"
                        xFract="0.02197883"
                        y3="4.61019"
                        yFract="0.87640012"
                        z3="8.50226"
                        zFract="0.30193829"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.59295"
                        xFract="0.38973835"
                        y3="1.4866"
                        yFract="0.28260363"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.07441"
                        xFract="0.22307148"
                        y3="2.36333"
                        yFract="0.44927057"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.07441"
                        xFract="0.139738"
                        y3="4.11679"
                        yFract="0.78260446"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="1.55572"
                        xFract="0.02197925"
                        y3="2.23211"
                        yFract="0.42432556"
                        z3="8.50226"
                        zFract="0.30193829"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.11148"
                        xFract="0.38973745"
                        y3="4.11679"
                        yFract="0.78260446"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.59295"
                        xFract="0.22307188"
                        y3="4.99351"
                        yFract="0.9492695"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.47775"
                        xFract="0.42993748"
                        y3="3.90532"
                        yFract="0.74240388"
                        z3="8.15738"
                        zFract="0.28969067"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.39075"
                        xFract="0.45245834"
                        y3="5.01281"
                        yFract="0.95293845"
                        z3="10.05341"
                        zFract="0.35702383"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.36402"
                        xFract="0.1979454"
                        y3="5.12569"
                        yFract="0.97439701"
                        z3="8.23134"
                        zFract="0.29231719"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.97514"
                        xFract="0.45245841"
                        y3="2.5609"
                        yFract="0.48682876"
                        z3="10.05341"
                        zFract="0.35702383"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.63002"
                        xFract="0.47307132"
                        y3="4.99351"
                        yFract="0.9492695"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.07058"
                        xFract="0.22265118"
                        y3="2.36554"
                        yFract="0.44969069"
                        z3="8.36393"
                        zFract="0.29702582"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.11148"
                        xFract="0.47307092"
                        y3="2.36333"
                        yFract="0.44927057"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.16898"
                        xFract="0.45296027"
                        y3="1.15403"
                        yFract="0.21938185"
                        z3="8.24657"
                        zFract="0.29285805"/>
                  <atom elementType="O"
                        id="a41"
                        x3="3.9622"
                        xFract="0.21075612"
                        y3="2.42811"
                        yFract="0.46158529"
                        z3="6.35265"
                        zFract="0.22559982"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" 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 a41" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 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:41CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO5/rB:;;;s4;;s4s6;s5;s4s8;s5s7s9;s4s6s10;s11;s9s11;s2s8s9s10;s10s11;;s13s14s15;;;;s14;;;;;s24;;;;s23s24;;s25;s9s11s13s25;s4s33;s25s26s33;s4s6s33;s13;s26s30;s12s13s25;s6s11s12s36s38;s22s24s25s28s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
