<?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">2022-08-03T22:13:25.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</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">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.2703538"
                        xFract="0.16494"
                        y3="0.84048955"
                        yFract="0.0893184"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.03280178"
                        xFract="0.16494"
                        y3="7.89801816"
                        yFract="0.8393184"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.11198578"
                        xFract="0.16494"
                        y3="5.54550863"
                        yFract="0.5893184"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.91402571"
                        xFract="0.49827333"
                        y3="7.50593321"
                        yFract="0.79765173"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.99320972"
                        xFract="0.49827333"
                        y3="5.15342367"
                        yFract="0.54765173"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.95361771"
                        xFract="0.49827333"
                        y3="6.32967844"
                        yFract="0.67265173"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.07239378"
                        xFract="0.16494"
                        y3="6.7217634"
                        yFract="0.7143184"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.87443371"
                        xFract="0.49827333"
                        y3="8.68218798"
                        yFract="0.92265173"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.99320977"
                        xFract="0.16494"
                        y3="9.07427293"
                        yFract="0.9643184"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.11198578"
                        xFract="0.16494"
                        y3="5.54550863"
                        yFract="0.5893184"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.83484165"
                        xFract="0.83160666"
                        y3="5.93759349"
                        yFract="0.63098506"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.79524964"
                        xFract="0.83160666"
                        y3="7.11384826"
                        yFract="0.75598506"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.03280178"
                        xFract="0.16494"
                        y3="7.89801816"
                        yFract="0.8393184"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.87443365"
                        xFract="0.83160666"
                        y3="4.76133872"
                        yFract="0.50598506"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.99320972"
                        xFract="0.49827333"
                        y3="5.15342367"
                        yFract="0.54765173"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.79524964"
                        xFract="0.83160666"
                        y3="7.11384826"
                        yFract="0.75598506"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.91402571"
                        xFract="0.49827333"
                        y3="7.50593321"
                        yFract="0.79765173"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.75565764"
                        xFract="0.83160666"
                        y3="8.29010302"
                        yFract="0.88098506"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.83484165"
                        xFract="0.83160666"
                        y3="5.93759349"
                        yFract="0.63098506"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.87443365"
                        xFract="0.83160666"
                        y3="4.76133872"
                        yFract="0.50598506"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.07239378"
                        xFract="0.16494"
                        y3="6.7217634"
                        yFract="0.7143184"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.99320972"
                        xFract="0.49827333"
                        y3="5.15342367"
                        yFract="0.54765173"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.11198578"
                        xFract="0.16494"
                        y3="5.54550863"
                        yFract="0.5893184"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.87443371"
                        xFract="0.49827333"
                        y3="8.68218798"
                        yFract="0.92265173"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.87443365"
                        xFract="0.83160666"
                        y3="4.76133872"
                        yFract="0.50598506"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.99320977"
                        xFract="0.16494"
                        y3="9.07427293"
                        yFract="0.9643184"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.95361771"
                        xFract="0.49827333"
                        y3="6.32967844"
                        yFract="0.67265173"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.91402571"
                        xFract="0.49827333"
                        y3="7.50593321"
                        yFract="0.79765173"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.75565764"
                        xFract="0.83160666"
                        y3="8.29010302"
                        yFract="0.88098506"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.79524964"
                        xFract="0.83160666"
                        y3="7.11384826"
                        yFract="0.75598506"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.03280178"
                        xFract="0.16494"
                        y3="7.89801816"
                        yFract="0.8393184"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.2703538"
                        xFract="0.16494"
                        y3="0.84048955"
                        yFract="0.0893184"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.91402565"
                        xFract="0.83160666"
                        y3="3.58508395"
                        yFract="0.38098506"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.99320966"
                        xFract="0.83160666"
                        y3="1.23257441"
                        yFract="0.13098506"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.03280166"
                        xFract="0.83160666"
                        y3="0.05631964"
                        yFract="0.00598506"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.23076179"
                        xFract="0.16494"
                        y3="2.01674432"
                        yFract="0.2143184"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.15157773"
                        xFract="0.49827333"
                        y3="0.4484046"
                        yFract="0.04765173"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.15157773"
                        xFract="0.49827333"
                        y3="0.4484046"
                        yFract="0.04765173"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.03280172"
                        xFract="0.49827333"
                        y3="3.9771689"
                        yFract="0.42265173"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.03280166"
                        xFract="0.83160666"
                        y3="0.05631964"
                        yFract="0.00598506"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.15157779"
                        xFract="0.16494"
                        y3="4.36925386"
                        yFract="0.4643184"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.11198573"
                        xFract="0.49827333"
                        y3="1.62465937"
                        yFract="0.17265173"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.07239372"
                        xFract="0.49827333"
                        y3="2.80091413"
                        yFract="0.29765173"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.95361766"
                        xFract="0.83160666"
                        y3="2.40882918"
                        yFract="0.25598506"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.07239372"
                        xFract="0.49827333"
                        y3="2.80091413"
                        yFract="0.29765173"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.19116979"
                        xFract="0.16494"
                        y3="3.19299909"
                        yFract="0.3393184"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.03280166"
                        xFract="0.83160666"
                        y3="0.05631964"
                        yFract="0.00598506"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.19116979"
                        xFract="0.16494"
                        y3="3.19299909"
                        yFract="0.3393184"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="9.95361766"
                        xFract="0.83160666"
                        y3="2.40882918"
                        yFract="0.25598506"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="8.99320966"
                        xFract="0.83160666"
                        y3="1.23257441"
                        yFract="0.13098506"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.2703538"
                        xFract="0.16494"
                        y3="0.84048955"
                        yFract="0.0893184"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.15157779"
                        xFract="0.16494"
                        y3="4.36925386"
                        yFract="0.4643184"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.03280172"
                        xFract="0.49827333"
                        y3="3.9771689"
                        yFract="0.42265173"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.91402565"
                        xFract="0.83160666"
                        y3="3.58508395"
                        yFract="0.38098506"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.23076179"
                        xFract="0.16494"
                        y3="2.01674432"
                        yFract="0.2143184"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.11198573"
                        xFract="0.49827333"
                        y3="1.62465937"
                        yFract="0.17265173"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.15157773"
                        xFract="0.49827333"
                        y3="0.4484046"
                        yFract="0.04765173"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.07239372"
                        xFract="0.49827333"
                        y3="2.80091413"
                        yFract="0.29765173"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.19116979"
                        xFract="0.16494"
                        y3="3.19299909"
                        yFract="0.3393184"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="9.95361766"
                        xFract="0.83160666"
                        y3="2.40882918"
                        yFract="0.25598506"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a61"
                        x3="2.75055768"
                        xFract="0.08160666"
                        y3="2.40882918"
                        yFract="0.25598506"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="O"
                        id="a62"
                        x3="9.47341377"
                        xFract="0.91494"
                        y3="0.84048955"
                        yFract="0.0893184"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="O"
                        id="a63"
                        x3="4.67137367"
                        xFract="0.08160666"
                        y3="4.76133872"
                        yFract="0.50598506"
                        z3="11.64401393"
                        zFract="0.36496594"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a10 a63" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a36 a61" order="S"/>
                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
               </bondArray>
               <formula concise="Cu60O3">
                  <atomArray count="60 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3860.7581999999966</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.3O">
                  <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;51;52;53;54;55;56;57;58;59;60;61;62;63/rA:63CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3O3O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s32s36s59;s34s40s44;s10s48s52;/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">678.0000</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">60 3</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">4 4 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="10">1 2 3 4 5 6 7 8 9 10</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">-205.74275633</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-205.73177371</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-205.73726502</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.3262</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3524007E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</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">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.27035"
                        xFract="0.16493957"
                        y3="0.84049"
                        yFract="0.08931845"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.34225"
                        xFract="0.22060509"
                        y3="7.62225"
                        yFract="0.81001266"
                        z3="7.13779"
                        zFract="0.22372442"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.11199"
                        xFract="0.16494032"
                        y3="5.54551"
                        yFract="0.58931855"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.95253"
                        xFract="0.50829847"
                        y3="7.43517"
                        yFract="0.79013176"
                        z3="7.98452"
                        zFract="0.25026403"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.86862"
                        xFract="0.49114078"
                        y3="5.08473"
                        yFract="0.54035169"
                        z3="7.6445"
                        zFract="0.23960656"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.85608"
                        xFract="0.46952442"
                        y3="6.54838"
                        yFract="0.69589303"
                        z3="10.04221"
                        zFract="0.31475955"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.13664"
                        xFract="0.17117833"
                        y3="6.72707"
                        yFract="0.71488233"
                        z3="9.13881"
                        zFract="0.2864437"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.62013"
                        xFract="0.46728777"
                        y3="8.7352"
                        yFract="0.92828529"
                        z3="9.95019"
                        zFract="0.31187531"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.09708"
                        xFract="0.18827912"
                        y3="8.92696"
                        yFract="0.94866353"
                        z3="9.17003"
                        zFract="0.28742224"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.59003"
                        xFract="0.19388873"
                        y3="5.79048"
                        yFract="0.61535138"
                        z3="11.36137"
                        zFract="0.35610685"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.79046"
                        xFract="0.81205879"
                        y3="6.11317"
                        yFract="0.64964349"
                        z3="10.16191"
                        zFract="0.31851139"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.9157"
                        xFract="0.83128863"
                        y3="7.26511"
                        yFract="0.77205957"
                        z3="8.34172"
                        zFract="0.26145998"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.06816"
                        xFract="0.16982185"
                        y3="7.8839"
                        yFract="0.83781807"
                        z3="11.44767"
                        zFract="0.3588118"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.30286"
                        xFract="0.70828787"
                        y3="5.51185"
                        yFract="0.58574151"
                        z3="11.90849"
                        zFract="0.37325559"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.97236"
                        xFract="0.49742386"
                        y3="5.13788"
                        yFract="0.54599991"
                        z3="11.96131"
                        zFract="0.37491116"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="12.95015"
                        xFract="0.70361881"
                        y3="7.58428"
                        yFract="0.8059776"
                        z3="11.95214"
                        zFract="0.37462374"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.55731"
                        xFract="0.43435499"
                        y3="7.82089"
                        yFract="0.83112203"
                        z3="11.90382"
                        zFract="0.37310921"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.10385"
                        xFract="0.88227679"
                        y3="8.12054"
                        yFract="0.86296568"
                        z3="10.45709"
                        zFract="0.32776341"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.83484"
                        xFract="0.83160678"
                        y3="5.93759"
                        yFract="0.63098469"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.17303"
                        xFract="0.74696498"
                        y3="4.8979"
                        yFract="0.52049736"
                        z3="8.53974"
                        zFract="0.26766665"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.07239"
                        xFract="0.1649399"
                        y3="6.72176"
                        yFract="0.71431804"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.99321"
                        xFract="0.49827367"
                        y3="5.15342"
                        yFract="0.54765134"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.13551"
                        xFract="0.1789191"
                        y3="5.40989"
                        yFract="0.57490628"
                        z3="7.18723"
                        zFract="0.22527405"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.87443"
                        xFract="0.49827277"
                        y3="8.68219"
                        yFract="0.92265194"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.87443"
                        xFract="0.83160617"
                        y3="4.76134"
                        yFract="0.5059852"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.99321"
                        xFract="0.16494027"
                        y3="9.07427"
                        yFract="0.96431809"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.95362"
                        xFract="0.49827344"
                        y3="6.32968"
                        yFract="0.6726519"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.91403"
                        xFract="0.49827405"
                        y3="7.50593"
                        yFract="0.79765139"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.75566"
                        xFract="0.83160716"
                        y3="8.2901"
                        yFract="0.88098474"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.79525"
                        xFract="0.83160655"
                        y3="7.11385"
                        yFract="0.75598525"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.0328"
                        xFract="0.16493966"
                        y3="7.89802"
                        yFract="0.8393186"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.45384"
                        xFract="0.21134435"
                        y3="0.51938"
                        yFract="0.05519425"
                        z3="7.21091"
                        zFract="0.22601627"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.26726"
                        xFract="0.89670105"
                        y3="3.25203"
                        yFract="0.34559159"
                        z3="10.51566"
                        zFract="0.32959921"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.99321"
                        xFract="0.83160707"
                        y3="1.23257"
                        yFract="0.13098459"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.15981"
                        xFract="0.82908361"
                        y3="0.24155"
                        yFract="0.0256694"
                        z3="8.30889"
                        zFract="0.26043097"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.23076"
                        xFract="0.16494018"
                        y3="2.01674"
                        yFract="0.21431794"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.15158"
                        xFract="0.49827396"
                        y3="0.4484"
                        yFract="0.04765124"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.06796"
                        xFract="0.47878811"
                        y3="0.57519"
                        yFract="0.06112515"
                        z3="11.86391"
                        zFract="0.37185829"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.0328"
                        xFract="0.49827306"
                        y3="3.97717"
                        yFract="0.42265185"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.0328"
                        xFract="0.83160646"
                        y3="0.05632"
                        yFract="0.0059851"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.15158"
                        xFract="0.16494056"
                        y3="4.36925"
                        yFract="0.46431799"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.11199"
                        xFract="0.49827372"
                        y3="1.62466"
                        yFract="0.1726518"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.07239"
                        xFract="0.49827329"
                        y3="2.80091"
                        yFract="0.29765129"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.95362"
                        xFract="0.83160683"
                        y3="2.40883"
                        yFract="0.25598515"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.10668"
                        xFract="0.50273036"
                        y3="2.79048"
                        yFract="0.2965429"
                        z3="11.77408"
                        zFract="0.36904269"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.19117"
                        xFract="0.16493994"
                        y3="3.1930"
                        yFract="0.3393185"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.41331"
                        xFract="0.75156876"
                        y3="0.23905"
                        yFract="0.02540372"
                        z3="12.21223"
                        zFract="0.38277591"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.38537"
                        xFract="0.21519398"
                        y3="2.83973"
                        yFract="0.30177667"
                        z3="11.0873"
                        zFract="0.34751649"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="9.65359"
                        xFract="0.81593929"
                        y3="2.22566"
                        yFract="0.23651976"
                        z3="8.33847"
                        zFract="0.26135812"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.23127"
                        xFract="0.88687169"
                        y3="0.87408"
                        yFract="0.09288804"
                        z3="10.87823"
                        zFract="0.34096347"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.10881"
                        xFract="0.15626923"
                        y3="0.74463"
                        yFract="0.07913145"
                        z3="11.50818"
                        zFract="0.36070841"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.75688"
                        xFract="0.24694814"
                        y3="4.14597"
                        yFract="0.44059014"
                        z3="9.41756"
                        zFract="0.29518074"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.25871"
                        xFract="0.52134902"
                        y3="3.98242"
                        yFract="0.42320976"
                        z3="9.71668"
                        zFract="0.30455625"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.91403"
                        xFract="0.83160745"
                        y3="3.58508"
                        yFract="0.38098464"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.09262"
                        xFract="0.18994444"
                        y3="1.55344"
                        yFract="0.16508328"
                        z3="9.30083"
                        zFract="0.29152199"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.37587"
                        xFract="0.53675481"
                        y3="1.49521"
                        yFract="0.15889521"
                        z3="9.81486"
                        zFract="0.30763357"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.42789"
                        xFract="0.54425968"
                        y3="0.2459"
                        yFract="0.02613167"
                        z3="7.89298"
                        zFract="0.24739483"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.19023"
                        xFract="0.51739704"
                        y3="2.72029"
                        yFract="0.28908384"
                        z3="7.77274"
                        zFract="0.24362607"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.65011"
                        xFract="0.21043982"
                        y3="3.21989"
                        yFract="0.34217608"
                        z3="6.72096"
                        zFract="0.21065944"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="9.6810"
                        xFract="0.7654494"
                        y3="2.85312"
                        yFract="0.30319962"
                        z3="12.16331"
                        zFract="0.38124258"/>
                  <atom elementType="O"
                        id="a61"
                        x3="2.73048"
                        xFract="0.0816882"
                        y3="2.38328"
                        yFract="0.25326996"
                        z3="6.3707"
                        zFract="0.19968101"/>
                  <atom elementType="O"
                        id="a62"
                        x3="9.47341"
                        xFract="0.91493957"
                        y3="0.84049"
                        yFract="0.08931845"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="O"
                        id="a63"
                        x3="5.89991"
                        xFract="0.27760266"
                        y3="3.96057"
                        yFract="0.42088777"
                        z3="11.66141"
                        zFract="0.3655112"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a63" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a61" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
               </bondArray>
               <formula concise="Cu60O3">
                  <atomArray count="60 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3860.7581999999966</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.3O">
                  <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;51;52;53;54;55;56;57;58;59;60;61;62;63/rA:63CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3O3O3/rB:;;;s2;s4;s2;s4;s2s4s6s8;s7;;s11;s6s10;s6s11;s6s10s14;s8s11s14;s6s8s13s14s16;s12s16;s12;s4s5s6s11;;;s7;;;;s2;;s12;;;;s14s20;;s34;;;;s5;;;;;;;;s38s45;s38;s34s35;s47;;s10s23s48;s5s15s45s49s52;s20;s32s48s51;s35s38s45;s56;s49s52s53s56;s23s41s42;s15s33s45s50;s32s36s59;s34s40s44;s10s45s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
