<?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">2022-08-04T00:18:43.000</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="2.44663395"
                        xFract="0.13327782"
                        y3="1.43333107"
                        yFract="0.27247717"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.55786418"
                        xFract="0.71661115"
                        y3="4.94024525"
                        yFract="0.93914384"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.52078746"
                        xFract="0.63327782"
                        y3="1.43333107"
                        yFract="0.27247717"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.03932581"
                        xFract="0.71661115"
                        y3="2.31005963"
                        yFract="0.43914384"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.07640256"
                        xFract="0.96661115"
                        y3="2.31005963"
                        yFract="0.43914384"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.55786418"
                        xFract="0.71661115"
                        y3="4.94024525"
                        yFract="0.93914384"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.59494094"
                        xFract="0.96661115"
                        y3="4.94024525"
                        yFract="0.93914384"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.07640259"
                        xFract="0.88327782"
                        y3="4.06351669"
                        yFract="0.77247717"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.03932584"
                        xFract="0.63327782"
                        y3="4.06351669"
                        yFract="0.77247717"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.55786421"
                        xFract="0.88327782"
                        y3="1.43333107"
                        yFract="0.27247717"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.52078746"
                        xFract="0.63327782"
                        y3="1.43333107"
                        yFract="0.27247717"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.00224902"
                        xFract="0.54994448"
                        y3="0.55660256"
                        yFract="0.10581051"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.5207874"
                        xFract="0.54994448"
                        y3="3.18678819"
                        yFract="0.60581051"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.55786415"
                        xFract="0.79994448"
                        y3="3.18678819"
                        yFract="0.60581051"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.03932578"
                        xFract="0.79994448"
                        y3="0.55660256"
                        yFract="0.10581051"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.55786421"
                        xFract="0.88327782"
                        y3="1.43333107"
                        yFract="0.27247717"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.03932581"
                        xFract="0.71661115"
                        y3="2.31005963"
                        yFract="0.43914384"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.03932584"
                        xFract="0.63327782"
                        y3="4.06351669"
                        yFract="0.77247717"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.59494094"
                        xFract="0.96661115"
                        y3="4.94024525"
                        yFract="0.93914384"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.07640259"
                        xFract="0.88327782"
                        y3="4.06351669"
                        yFract="0.77247717"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.07640256"
                        xFract="0.96661115"
                        y3="2.31005963"
                        yFract="0.43914384"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.96517227"
                        xFract="0.29994448"
                        y3="0.55660256"
                        yFract="0.10581051"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.92809552"
                        xFract="0.04994448"
                        y3="0.55660256"
                        yFract="0.10581051"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.44663389"
                        xFract="0.04994448"
                        y3="3.18678819"
                        yFract="0.60581051"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.48371065"
                        xFract="0.29994448"
                        y3="3.18678819"
                        yFract="0.60581051"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.96517233"
                        xFract="0.13327782"
                        y3="4.06351669"
                        yFract="0.77247717"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.48371071"
                        xFract="0.38327782"
                        y3="1.43333107"
                        yFract="0.27247717"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.9651723"
                        xFract="0.21661115"
                        y3="2.31005963"
                        yFract="0.43914384"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.96517233"
                        xFract="0.13327782"
                        y3="4.06351669"
                        yFract="0.77247717"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.44663395"
                        xFract="0.13327782"
                        y3="1.43333107"
                        yFract="0.27247717"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.00224908"
                        xFract="0.38327782"
                        y3="4.06351669"
                        yFract="0.77247717"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.48371068"
                        xFract="0.21661115"
                        y3="4.94024525"
                        yFract="0.93914384"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.00224908"
                        xFract="0.38327782"
                        y3="4.06351669"
                        yFract="0.77247717"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.52078743"
                        xFract="0.46661115"
                        y3="4.94024525"
                        yFract="0.93914384"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.48371068"
                        xFract="0.21661115"
                        y3="4.94024525"
                        yFract="0.93914384"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.00224905"
                        xFract="0.46661115"
                        y3="2.31005963"
                        yFract="0.43914384"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.52078743"
                        xFract="0.46661115"
                        y3="4.94024525"
                        yFract="0.93914384"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.9651723"
                        xFract="0.21661115"
                        y3="2.31005963"
                        yFract="0.43914384"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.00224905"
                        xFract="0.46661115"
                        y3="2.31005963"
                        yFract="0.43914384"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.48371071"
                        xFract="0.38327782"
                        y3="1.43333107"
                        yFract="0.27247717"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.00224902"
                        xFract="0.54994448"
                        y3="0.55660256"
                        yFract="0.10581051"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="O"
                        id="a42"
                        x3="7.00224902"
                        xFract="0.54994448"
                        y3="0.55660256"
                        yFract="0.10581051"
                        z3="8.81934754"
                        zFract="0.31319893"/>
                  <atom elementType="O"
                        id="a43"
                        x3="13.07640259"
                        xFract="0.88327782"
                        y3="4.06351669"
                        yFract="0.77247717"
                        z3="3.85982204"
                        zFract="0.13707274"/>
                  <atom elementType="O"
                        id="a44"
                        x3="7.00224902"
                        xFract="0.54994448"
                        y3="0.55660256"
                        yFract="0.10581051"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="O"
                        id="a45"
                        x3="7.00224908"
                        xFract="0.38327782"
                        y3="4.06351669"
                        yFract="0.77247717"
                        z3="11.29911043"
                        zFract="0.40126203"/>
                  <atom elementType="O"
                        id="a46"
                        x3="3.9651723"
                        xFract="0.21661115"
                        y3="2.31005963"
                        yFract="0.43914384"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="O"
                        id="a47"
                        x3="7.00224908"
                        xFract="0.38327782"
                        y3="4.06351669"
                        yFract="0.77247717"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.92809552"
                        xFract="0.04994448"
                        y3="0.55660256"
                        yFract="0.10581051"
                        z3="8.81934754"
                        zFract="0.31319893"/>
                  <atom elementType="O"
                        id="a49"
                        x3="3.9651723"
                        xFract="0.21661115"
                        y3="2.31005963"
                        yFract="0.43914384"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="O"
                        id="a50"
                        x3="0.92809552"
                        xFract="0.04994448"
                        y3="0.55660256"
                        yFract="0.10581051"
                        z3="5.09970348"
                        zFract="0.18110429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
               </bondArray>
               <formula concise="Cu40O10">
                  <atomArray count="40 10" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2701.834000000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.10O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO3O4O1O4O4O3OO4O1/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s12s39;s11s12s40;s2s19s20s21;s36;s33s34s35s36;s26s30s38s40;s13s25s33;s23s30;s1s27s28s29;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">500.0000</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 10</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">
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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">-193.83244105</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-193.82648648</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-193.82946377</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.0310</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1110061E-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="2.44663"
                        xFract="0.13327755"
                        y3="1.43333"
                        yFract="0.27247697"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.55786"
                        xFract="0.71661058"
                        y3="4.94025"
                        yFract="0.93914474"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.52079"
                        xFract="0.63327808"
                        y3="1.43333"
                        yFract="0.27247697"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="9.93539"
                        xFract="0.70520404"
                        y3="2.37006"
                        yFract="0.45054995"
                        z3="10.72692"
                        zFract="0.380942"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.43531"
                        xFract="0.90949278"
                        y3="2.40151"
                        yFract="0.45652862"
                        z3="10.64794"
                        zFract="0.3781372"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.79878"
                        xFract="0.7430529"
                        y3="4.80115"
                        yFract="0.91270174"
                        z3="10.68359"
                        zFract="0.37940323"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.15812"
                        xFract="0.90949288"
                        y3="0.18935"
                        yFract="0.03599556"
                        z3="10.64794"
                        zFract="0.3781372"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.13495"
                        xFract="0.88970388"
                        y3="4.02971"
                        yFract="0.7660505"
                        z3="8.54963"
                        zFract="0.30362053"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.0639"
                        xFract="0.65021058"
                        y3="3.74979"
                        yFract="0.71283752"
                        z3="8.69269"
                        zFract="0.30870098"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.21664"
                        xFract="0.84582673"
                        y3="1.63034"
                        yFract="0.3099287"
                        z3="8.62667"
                        zFract="0.30635643"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.80477"
                        xFract="0.65021071"
                        y3="1.56891"
                        yFract="0.29825081"
                        z3="8.69269"
                        zFract="0.30870098"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.1800"
                        xFract="0.56945338"
                        y3="0.45398"
                        yFract="0.08630189"
                        z3="6.89587"
                        zFract="0.24489103"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.67287"
                        xFract="0.56663641"
                        y3="3.09898"
                        yFract="0.58911812"
                        z3="6.50177"
                        zFract="0.23089547"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.4223"
                        xFract="0.79260062"
                        y3="3.10651"
                        yFract="0.59054957"
                        z3="6.57467"
                        zFract="0.23348435"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.04107"
                        xFract="0.79260107"
                        y3="0.71414"
                        yFract="0.13575848"
                        z3="6.57467"
                        zFract="0.23348435"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.55786"
                        xFract="0.88327752"
                        y3="1.43333"
                        yFract="0.27247697"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.03933"
                        xFract="0.71661148"
                        y3="2.31006"
                        yFract="0.43914391"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.03933"
                        xFract="0.63327801"
                        y3="4.06352"
                        yFract="0.7724778"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.59494"
                        xFract="0.96661085"
                        y3="4.94025"
                        yFract="0.93914474"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.0764"
                        xFract="0.88327745"
                        y3="4.06352"
                        yFract="0.7724778"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.0764"
                        xFract="0.96661092"
                        y3="2.31006"
                        yFract="0.43914391"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.96576"
                        xFract="0.28875423"
                        y3="0.79308"
                        yFract="0.15076502"
                        z3="6.50992"
                        zFract="0.2311849"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.7477"
                        xFract="0.03014494"
                        y3="0.66076"
                        yFract="0.12561091"
                        z3="6.90125"
                        zFract="0.24508209"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.64537"
                        xFract="0.07175659"
                        y3="3.07205"
                        yFract="0.58399871"
                        z3="6.6408"
                        zFract="0.2358328"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.2792"
                        xFract="0.28875351"
                        y3="3.06804"
                        yFract="0.5832364"
                        z3="6.50992"
                        zFract="0.2311849"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.00448"
                        xFract="0.14091224"
                        y3="3.97096"
                        yFract="0.75488208"
                        z3="8.86509"
                        zFract="0.31482337"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.48371"
                        xFract="0.38327781"
                        y3="1.43333"
                        yFract="0.27247697"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.96517"
                        xFract="0.21661094"
                        y3="2.31006"
                        yFract="0.43914391"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.96517"
                        xFract="0.13327747"
                        y3="4.06352"
                        yFract="0.7724778"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.54645"
                        xFract="0.14091262"
                        y3="1.44557"
                        yFract="0.2748038"
                        z3="8.86509"
                        zFract="0.31482337"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.00225"
                        xFract="0.38327774"
                        y3="4.06352"
                        yFract="0.7724778"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.48371"
                        xFract="0.21661087"
                        y3="4.94025"
                        yFract="0.93914474"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.03127"
                        xFract="0.38646307"
                        y3="4.04676"
                        yFract="0.76929171"
                        z3="8.91605"
                        zFract="0.3166331"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.78534"
                        xFract="0.49678695"
                        y3="4.76352"
                        yFract="0.90554825"
                        z3="11.11039"
                        zFract="0.39456006"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.30409"
                        xFract="0.19689691"
                        y3="5.04395"
                        yFract="0.95885818"
                        z3="10.80394"
                        zFract="0.38367719"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.28757"
                        xFract="0.49678678"
                        y3="2.16931"
                        yFract="0.41238724"
                        z3="11.11039"
                        zFract="0.39456006"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.52079"
                        xFract="0.46661114"
                        y3="4.94025"
                        yFract="0.93914474"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.54243"
                        xFract="0.06045856"
                        y3="3.13148"
                        yFract="0.59529639"
                        z3="10.72887"
                        zFract="0.38101125"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.00225"
                        xFract="0.46661121"
                        y3="2.31006"
                        yFract="0.43914391"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.56522"
                        xFract="0.39222392"
                        y3="1.38627"
                        yFract="0.26353083"
                        z3="9.02769"
                        zFract="0.32059774"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.00225"
                        xFract="0.54994468"
                        y3="0.5566"
                        yFract="0.10581002"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="O"
                        id="a42"
                        x3="7.16416"
                        xFract="0.56771512"
                        y3="0.46312"
                        yFract="0.08803941"
                        z3="8.70224"
                        zFract="0.30904012"/>
                  <atom elementType="O"
                        id="a43"
                        x3="13.0764"
                        xFract="0.88327745"
                        y3="4.06352"
                        yFract="0.7724778"
                        z3="3.85982"
                        zFract="0.13707267"/>
                  <atom elementType="O"
                        id="a44"
                        x3="7.3031"
                        xFract="0.5829641"
                        y3="0.38291"
                        yFract="0.07279144"
                        z3="11.60775"
                        zFract="0.41222266"/>
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                        id="a45"
                        x3="7.03758"
                        xFract="0.38715548"
                        y3="4.04312"
                        yFract="0.76859975"
                        z3="10.82962"
                        zFract="0.38458915"/>
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                        id="a46"
                        x3="4.05112"
                        xFract="0.2260442"
                        y3="2.26044"
                        yFract="0.42971112"
                        z3="9.65013"
                        zFract="0.34270227"/>
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                        id="a47"
                        x3="6.93541"
                        xFract="0.37594174"
                        y3="4.10211"
                        yFract="0.77981378"
                        z3="7.05062"
                        zFract="0.25038662"/>
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                        id="a48"
                        x3="0.86719"
                        xFract="0.04325964"
                        y3="0.59177"
                        yFract="0.11249586"
                        z3="8.70962"
                        zFract="0.30930221"/>
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                        id="a49"
                        x3="3.96517"
                        xFract="0.21661094"
                        y3="2.31006"
                        yFract="0.43914391"
                        z3="2.61994"
                        zFract="0.09304117"/>
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                        id="a50"
                        x3="0.9281"
                        xFract="0.04994497"
                        y3="0.5566"
                        yFract="0.10581002"
                        z3="5.0997"
                        zFract="0.18110417"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a47" 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="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
               </bondArray>
               <formula concise="Cu40O10">
                  <atomArray count="40 10" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2701.834000000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.10O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO3O4O1O4O4O3OO4O1/rB:;;;s4;s5;s4s5;s6;s4;s4s5s7s9;s4s9s10;s11;s9s11;s9s10;s10s11;;s13s14s15;;;;;;;s22;s22s24;;;s22s24s25;;;;;;s4;s26;s4;;s26s30;;;s12s39;s11s12s40;s2s19s20s21;s36;s33s34s35s36;s26s30s38s40;s13s25s33;s23s30;s1s27s28s29;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
