<?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">2022-08-03T19:08:55.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.4943018"
                        xFract="0.98884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="2.07298872"
                        yFract="0.24132159"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.34676424"
                        xFract="0.73884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="6.36806386"
                        yFract="0.74132159"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="8.51560142"
                        yFract="0.99132159"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.19922667"
                        xFract="0.48884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.0516891"
                        xFract="0.23884205"
                        y3="4.22052629"
                        yFract="0.49132159"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="O"
                        id="a49"
                        x3="5.27299545"
                        xFract="0.61384205"
                        y3="5.29429507"
                        yFract="0.61632159"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a50"
                        x3="5.27299545"
                        xFract="0.61384205"
                        y3="5.29429507"
                        yFract="0.61632159"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a51"
                        x3="5.27299545"
                        xFract="0.61384205"
                        y3="0.99921994"
                        yFract="0.11632159"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a52"
                        x3="0.97792032"
                        xFract="0.11384205"
                        y3="5.29429507"
                        yFract="0.61632159"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a53"
                        x3="0.97792032"
                        xFract="0.11384205"
                        y3="0.99921994"
                        yFract="0.11632159"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a54"
                        x3="0.97792032"
                        xFract="0.11384205"
                        y3="0.99921994"
                        yFract="0.11632159"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a55"
                        x3="0.97792032"
                        xFract="0.11384205"
                        y3="0.99921994"
                        yFract="0.11632159"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a56"
                        x3="3.12545788"
                        xFract="0.36384205"
                        y3="7.44183264"
                        yFract="0.86632159"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a57"
                        x3="3.12545788"
                        xFract="0.36384205"
                        y3="7.44183264"
                        yFract="0.86632159"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a58"
                        x3="7.42053302"
                        xFract="0.86384205"
                        y3="7.44183264"
                        yFract="0.86632159"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a59"
                        x3="5.27299545"
                        xFract="0.61384205"
                        y3="0.99921994"
                        yFract="0.11632159"
                        z3="1.99999999"
                        zFract="0.06941683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a57" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a4 a58" order="S"/>
                  <bond atomRefs2="a5 a58" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a16 a51" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
               </bondArray>
               <formula concise="Cu48O11">
                  <atomArray count="48 11" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3226.2014</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.11O">
                  <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/rA:59CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO0O1O1O4O4O4O1/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s21s31s35s40;s10s25;s16s38;s28s48;;s33;s29;s3s28s35s46;s2s25s27s41;s4s5s26s40;s32;/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">594.0000</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">48 11</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">-227.95751684</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-227.94751283</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-227.95251484</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.4540</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.8233060E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.05169"
                        xFract="0.23884215"
                        y3="4.22053"
                        yFract="0.49132202"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.05169"
                        xFract="0.23884215"
                        y3="6.36806"
                        yFract="0.74132114"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.09228"
                        xFract="0.24356733"
                        y3="8.41962"
                        yFract="0.98014816"
                        z3="6.86146"
                        zFract="0.2381504"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.4943"
                        xFract="0.98884184"
                        y3="6.36806"
                        yFract="0.74132114"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.4943"
                        xFract="0.98884184"
                        y3="8.5156"
                        yFract="0.99132142"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.05606"
                        xFract="0.00652608"
                        y3="6.19702"
                        yFract="0.72140996"
                        z3="6.83687"
                        zFract="0.23729692"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.59368"
                        xFract="0.76758611"
                        y3="6.5307"
                        yFract="0.76025445"
                        z3="8.42659"
                        zFract="0.29247358"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.28317"
                        xFract="0.96426369"
                        y3="8.33901"
                        yFract="0.97076416"
                        z3="8.25704"
                        zFract="0.28658877"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.80255"
                        xFract="0.79190116"
                        y3="8.27262"
                        yFract="0.96303554"
                        z3="10.25854"
                        zFract="0.35605767"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.34676"
                        xFract="0.73884156"
                        y3="4.22053"
                        yFract="0.49132202"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.12904"
                        xFract="0.94632105"
                        y3="4.10353"
                        yFract="0.47770177"
                        z3="11.15545"
                        zFract="0.38718799"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-0.16033"
                        xFract="-0.0186644"
                        y3="2.06964"
                        yFract="0.24093176"
                        z3="9.79031"
                        zFract="0.33980614"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.48518"
                        xFract="0.75495536"
                        y3="2.35076"
                        yFract="0.27365761"
                        z3="11.13705"
                        zFract="0.38654936"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.36398"
                        xFract="0.74084618"
                        y3="4.21116"
                        yFract="0.49023124"
                        z3="9.45221"
                        zFract="0.32807123"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.14913"
                        xFract="0.01736058"
                        y3="4.17401"
                        yFract="0.48590652"
                        z3="8.46631"
                        zFract="0.2938522"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.19088"
                        xFract="0.72069519"
                        y3="1.94177"
                        yFract="0.2260461"
                        z3="8.36835"
                        zFract="0.29045217"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.24429"
                        xFract="0.95973758"
                        y3="2.37733"
                        yFract="0.27675069"
                        z3="6.97105"
                        zFract="0.2419541"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.4943"
                        xFract="0.98884184"
                        y3="4.22053"
                        yFract="0.49132202"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.4943"
                        xFract="0.98884184"
                        y3="2.07299"
                        yFract="0.24132174"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.34676"
                        xFract="0.73884156"
                        y3="2.07299"
                        yFract="0.24132174"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.6784"
                        xFract="0.77744856"
                        y3="4.03361"
                        yFract="0.46956222"
                        z3="7.08537"
                        zFract="0.24592196"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.34638"
                        xFract="0.73879732"
                        y3="6.01245"
                        yFract="0.69992373"
                        z3="11.19815"
                        zFract="0.38867004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.47945"
                        xFract="0.98711312"
                        y3="6.66668"
                        yFract="0.77608421"
                        z3="10.19256"
                        zFract="0.3537676"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.24465"
                        xFract="0.02848029"
                        y3="0.17719"
                        yFract="0.02062711"
                        z3="11.49467"
                        zFract="0.39896178"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.19923"
                        xFract="0.48884244"
                        y3="6.36806"
                        yFract="0.74132114"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.34676"
                        xFract="0.73884156"
                        y3="8.5156"
                        yFract="0.99132142"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.19923"
                        xFract="0.48884244"
                        y3="8.5156"
                        yFract="0.99132142"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.99373"
                        xFract="0.23209489"
                        y3="5.79979"
                        yFract="0.67516747"
                        z3="8.49403"
                        zFract="0.29481432"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.21379"
                        xFract="0.2577126"
                        y3="2.42348"
                        yFract="0.28212312"
                        z3="8.27046"
                        zFract="0.28705456"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.30287"
                        xFract="0.50090742"
                        y3="1.99146"
                        yFract="0.23183064"
                        z3="6.67543"
                        zFract="0.2316936"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.19923"
                        xFract="0.48884244"
                        y3="4.22053"
                        yFract="0.49132202"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.19923"
                        xFract="0.48884244"
                        y3="2.07299"
                        yFract="0.24132174"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.05169"
                        xFract="0.23884215"
                        y3="2.07299"
                        yFract="0.24132174"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="1.97288"
                        xFract="0.22966769"
                        y3="4.29311"
                        yFract="0.49977123"
                        z3="6.58154"
                        zFract="0.22843482"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.21123"
                        xFract="0.49023939"
                        y3="6.33866"
                        yFract="0.73789862"
                        z3="7.16585"
                        zFract="0.2487153"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.5552"
                        xFract="0.18104456"
                        y3="2.03427"
                        yFract="0.23681425"
                        z3="11.60386"
                        zFract="0.40275159"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.02556"
                        xFract="0.4686251"
                        y3="3.94576"
                        yFract="0.45933539"
                        z3="8.39676"
                        zFract="0.29143823"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.81222"
                        xFract="0.44378968"
                        y3="2.08044"
                        yFract="0.24218901"
                        z3="10.4380"
                        zFract="0.36228644"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.16936"
                        xFract="0.71819"
                        y3="-0.00035"
                        yFract="-0.00004074"
                        z3="6.65391"
                        zFract="0.23094667"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.34676"
                        xFract="0.73884156"
                        y3="6.36806"
                        yFract="0.74132114"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.05169"
                        xFract="0.23884215"
                        y3="8.5156"
                        yFract="0.99132142"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.33713"
                        xFract="0.50489571"
                        y3="7.89647"
                        yFract="0.91924702"
                        z3="11.24741"
                        zFract="0.39037978"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.38992"
                        xFract="0.51104112"
                        y3="5.97939"
                        yFract="0.69607513"
                        z3="9.7426"
                        zFract="0.33815021"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.3250"
                        xFract="0.27065883"
                        y3="6.55797"
                        yFract="0.76342902"
                        z3="11.19457"
                        zFract="0.38854578"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.28223"
                        xFract="0.26567987"
                        y3="0.13626"
                        yFract="0.01586235"
                        z3="10.15904"
                        zFract="0.35260418"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.48688"
                        xFract="0.52232846"
                        y3="0.09251"
                        yFract="0.01076931"
                        z3="8.60262"
                        zFract="0.29858331"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.81501"
                        xFract="0.56052686"
                        y3="4.14625"
                        yFract="0.48267491"
                        z3="11.37308"
                        zFract="0.39474158"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.53174"
                        xFract="0.29472593"
                        y3="3.99113"
                        yFract="0.46461702"
                        z3="10.4742"
                        zFract="0.36354288"/>
                  <atom elementType="O"
                        id="a49"
                        x3="5.36937"
                        xFract="0.62506124"
                        y3="5.24772"
                        yFract="0.61089967"
                        z3="6.2864"
                        zFract="0.21819098"/>
                  <atom elementType="O"
                        id="a50"
                        x3="5.2730"
                        xFract="0.61384258"
                        y3="5.2943"
                        yFract="0.61632216"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a51"
                        x3="5.36648"
                        xFract="0.62472481"
                        y3="1.01013"
                        yFract="0.11759166"
                        z3="10.17935"
                        zFract="0.35330911"/>
                  <atom elementType="O"
                        id="a52"
                        x3="0.97223"
                        xFract="0.11317963"
                        y3="5.16388"
                        yFract="0.60113966"
                        z3="10.35283"
                        zFract="0.35933032"/>
                  <atom elementType="O"
                        id="a53"
                        x3="0.97792"
                        xFract="0.11384201"
                        y3="0.99922"
                        yFract="0.1163216"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a54"
                        x3="0.88744"
                        xFract="0.10330902"
                        y3="1.11709"
                        yFract="0.13004313"
                        z3="6.17864"
                        zFract="0.2144508"/>
                  <atom elementType="O"
                        id="a55"
                        x3="1.09943"
                        xFract="0.12798728"
                        y3="0.91646"
                        yFract="0.10668731"
                        z3="8.79547"
                        zFract="0.30527682"/>
                  <atom elementType="O"
                        id="a56"
                        x3="3.02438"
                        xFract="0.35207533"
                        y3="7.47522"
                        yFract="0.87020829"
                        z3="8.15519"
                        zFract="0.28305372"/>
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                        id="a57"
                        x3="3.12546"
                        xFract="0.3638423"
                        y3="7.44183"
                        yFract="0.86632128"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="O"
                        id="a58"
                        x3="7.42053"
                        xFract="0.8638417"
                        y3="7.44183"
                        yFract="0.86632128"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="O"
                        id="a59"
                        x3="5.2730"
                        xFract="0.61384258"
                        y3="0.99922"
                        yFract="0.1163216"
                        z3="2.0000"
                        zFract="0.06941683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a2 a57" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a4 a58" order="S"/>
                  <bond atomRefs2="a5 a58" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a52" order="S"/>
                  <bond atomRefs2="a45 a55" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
               </bondArray>
               <formula concise="Cu48O11">
                  <atomArray count="48 11" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3226.2014</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.11O">
                  <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/rA:59CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO3OO0O1O3O3O4O4O1/rB:;s2;;;s2;;s7;s7s8;;;;s11;s7s11s13;s6s12;s14;s16;s17;;s17;s14s16s17s18;s9s11s14;s7s8s9s22;s12;;;s3;s6s15;;s16s20s29;s30;;s30;s2s15s28s29s31s33;s28;s12s24;s14s29s30;s36;s16s20;;;s9;s7s14s22s35s37s42;s42s43;s24s36s38;s16s39;s13s14s22s38s43;s36s37s38s44s47;s21s31s35s40;s10s25;s13s38s46;s44s48;;s33;s12s29s45;s3s28s35;s2s25s27s41;s4s5s26s40;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
