<?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">2022-08-03T19:08:54.000</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="2.126343"
                        xFract="0.24753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.126343"
                        xFract="0.24753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.126343"
                        xFract="0.24753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.56895571"
                        xFract="0.99753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.126343"
                        xFract="0.24753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.126343"
                        xFract="0.24753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.126343"
                        xFract="0.24753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.126343"
                        xFract="0.24753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.126343"
                        xFract="0.24753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="2.08395388"
                        yFract="0.24259807"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.42141814"
                        xFract="0.74753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.126343"
                        xFract="0.24753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.126343"
                        xFract="0.24753269"
                        y3="6.37902901"
                        yFract="0.74259807"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.126343"
                        xFract="0.24753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="8.52656658"
                        yFract="0.99259807"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.27388057"
                        xFract="0.49753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.126343"
                        xFract="0.24753269"
                        y3="4.23149144"
                        yFract="0.49259807"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="O"
                        id="a49"
                        x3="5.34764936"
                        xFract="0.62253269"
                        y3="5.30526023"
                        yFract="0.61759807"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a50"
                        x3="7.49518692"
                        xFract="0.87253269"
                        y3="7.4527978"
                        yFract="0.86759807"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a51"
                        x3="1.05257422"
                        xFract="0.12253269"
                        y3="5.30526023"
                        yFract="0.61759807"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a52"
                        x3="3.20011179"
                        xFract="0.37253269"
                        y3="3.15772266"
                        yFract="0.36759807"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a53"
                        x3="1.05257422"
                        xFract="0.12253269"
                        y3="1.01018509"
                        yFract="0.11759807"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a54"
                        x3="3.20011179"
                        xFract="0.37253269"
                        y3="3.15772266"
                        yFract="0.36759807"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a55"
                        x3="3.20011179"
                        xFract="0.37253269"
                        y3="7.4527978"
                        yFract="0.86759807"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a56"
                        x3="7.49518692"
                        xFract="0.87253269"
                        y3="7.4527978"
                        yFract="0.86759807"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a57"
                        x3="7.49518692"
                        xFract="0.87253269"
                        y3="3.15772266"
                        yFract="0.36759807"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a58"
                        x3="5.34764936"
                        xFract="0.62253269"
                        y3="1.01018509"
                        yFract="0.11759807"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a59"
                        x3="7.49518692"
                        xFract="0.87253269"
                        y3="3.15772266"
                        yFract="0.36759807"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a60"
                        x3="7.49518692"
                        xFract="0.87253269"
                        y3="3.15772266"
                        yFract="0.36759807"
                        z3="4.14753768"
                        zFract="0.14395446"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a4 a56" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a9 a50" order="S"/>
                  <bond atomRefs2="a10 a60" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a12 a57" order="S"/>
                  <bond atomRefs2="a13 a57" order="S"/>
                  <bond atomRefs2="a14 a57" order="S"/>
                  <bond atomRefs2="a15 a59" order="S"/>
                  <bond atomRefs2="a16 a59" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a18 a60" order="S"/>
                  <bond atomRefs2="a19 a60" order="S"/>
                  <bond atomRefs2="a20 a60" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a43 a55" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a55" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
               </bondArray>
               <formula concise="Cu48O12">
                  <atomArray count="48 12" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3242.2008</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.12O">
                  <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/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4OO4O1O4O4O4O4O1O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s21s31s35s40;s9s22s23s24;s28s48;s29s30s34s37;s33;s1s31s32s33;s42s43s44s45;s4s5s26s40;s11s12s13s14;s32;s15s16s17s21;s10s18s19s20;/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">600.0000</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 12</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">-235.95604444</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-235.94671522</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-235.95137983</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.0321</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6186156E-02</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>
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               <atomArray>
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                        id="a1"
                        x3="2.12634"
                        xFract="0.24753234"
                        y3="4.23149"
                        yFract="0.4925979"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.12634"
                        xFract="0.24753234"
                        y3="6.37903"
                        yFract="0.74259819"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.4049"
                        xFract="0.27996018"
                        y3="8.39862"
                        yFract="0.9777035"
                        z3="6.90318"
                        zFract="0.23959844"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.56896"
                        xFract="0.99753319"
                        y3="6.37903"
                        yFract="0.74259819"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.56896"
                        xFract="0.99753319"
                        y3="8.52657"
                        yFract="0.99259847"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.07235"
                        xFract="0.00842244"
                        y3="6.37144"
                        yFract="0.74171461"
                        z3="6.79594"
                        zFract="0.23587631"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.45983"
                        xFract="0.75200431"
                        y3="6.51654"
                        yFract="0.75860605"
                        z3="8.48221"
                        zFract="0.29440407"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.36046"
                        xFract="0.9732612"
                        y3="8.27785"
                        yFract="0.96364438"
                        z3="8.75385"
                        zFract="0.30383226"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.32499"
                        xFract="0.73630726"
                        y3="-0.54354"
                        yFract="-0.0632748"
                        z3="10.41196"
                        zFract="0.36138263"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.42142"
                        xFract="0.74753291"
                        y3="4.23149"
                        yFract="0.4925979"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.6373"
                        xFract="0.07418962"
                        y3="3.95978"
                        yFract="0.46096749"
                        z3="11.92309"
                        zFract="0.41383156"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.19933"
                        xFract="0.02320448"
                        y3="2.03456"
                        yFract="0.23684801"
                        z3="10.13677"
                        zFract="0.35183122"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.17806"
                        xFract="0.71920279"
                        y3="1.89571"
                        yFract="0.22068415"
                        z3="11.30111"
                        zFract="0.39224362"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.2774"
                        xFract="0.73076719"
                        y3="4.32662"
                        yFract="0.50367221"
                        z3="10.11029"
                        zFract="0.35091214"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-0.09896"
                        xFract="-0.01152017"
                        y3="4.48395"
                        yFract="0.52198738"
                        z3="8.51544"
                        zFract="0.29555743"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.31196"
                        xFract="0.73479041"
                        y3="1.26897"
                        yFract="0.14772384"
                        z3="8.84043"
                        zFract="0.30683732"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.36375"
                        xFract="0.9736442"
                        y3="1.99098"
                        yFract="0.23177476"
                        z3="7.27482"
                        zFract="0.25249747"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.56896"
                        xFract="0.99753319"
                        y3="4.23149"
                        yFract="0.4925979"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.56896"
                        xFract="0.99753319"
                        y3="2.08395"
                        yFract="0.24259762"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.42142"
                        xFract="0.74753291"
                        y3="2.08395"
                        yFract="0.24259762"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.35508"
                        xFract="0.73981011"
                        y3="4.07923"
                        yFract="0.47487295"
                        z3="7.19928"
                        zFract="0.2498756"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.91208"
                        xFract="0.68823942"
                        y3="5.94892"
                        yFract="0.69252805"
                        z3="11.86964"
                        zFract="0.41197639"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-0.14405"
                        xFract="-0.01676921"
                        y3="6.26827"
                        yFract="0.72970435"
                        z3="10.8419"
                        zFract="0.37630517"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-0.13509"
                        xFract="-0.01572615"
                        y3="0.10153"
                        yFract="0.01181935"
                        z3="11.46268"
                        zFract="0.39785146"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.27388"
                        xFract="0.49753262"
                        y3="6.37903"
                        yFract="0.74259819"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.42142"
                        xFract="0.74753291"
                        y3="8.52657"
                        yFract="0.99259847"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.27388"
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                        y3="8.52657"
                        yFract="0.99259847"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.30094"
                        xFract="0.26785795"
                        y3="6.62188"
                        yFract="0.77086894"
                        z3="8.49747"
                        zFract="0.29493372"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1609"
                        xFract="0.25155555"
                        y3="1.93594"
                        yFract="0.22536742"
                        z3="8.56934"
                        zFract="0.29742821"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.52966"
                        xFract="0.52730859"
                        y3="1.80144"
                        yFract="0.20970995"
                        z3="6.90967"
                        zFract="0.2398237"/>
                  <atom elementType="Cu"
                        id="a31"
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                        xFract="0.49753262"
                        y3="4.23149"
                        yFract="0.4925979"
                        z3="5.22131"
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                        xFract="0.49753262"
                        y3="2.08395"
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                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.12634"
                        xFract="0.24753234"
                        y3="2.08395"
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                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="1.87232"
                        xFract="0.21796126"
                        y3="4.51304"
                        yFract="0.52537381"
                        z3="6.77812"
                        zFract="0.2352578"/>
                  <atom elementType="Cu"
                        id="a35"
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                        xFract="0.47881584"
                        y3="6.69671"
                        yFract="0.77958008"
                        z3="6.91145"
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                  <atom elementType="Cu"
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                        z3="11.4162"
                        zFract="0.39623821"/>
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                        y3="8.52657"
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                        zFract="0.10668569"/>
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                        id="a42"
                        x3="4.23137"
                        xFract="0.49258393"
                        y3="0.34899"
                        yFract="0.04062676"
                        z3="11.30149"
                        zFract="0.39225681"/>
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                        z3="8.64151"
                        zFract="0.29993312"/>
                  <atom elementType="Cu"
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                        z3="11.43626"
                        zFract="0.39693446"/>
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                        id="a48"
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                        yFract="0.47969708"
                        z3="10.02875"
                        zFract="0.34808202"/>
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                        xFract="0.62074933"
                        y3="5.31232"
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                        zFract="0.21824825"/>
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                        yFract="0.36759776"
                        z3="4.14754"
                        zFract="0.14395454"/>
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                        id="a55"
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                        zFract="0.3907522"/>
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                        yFract="0.11759864"
                        z3="2.0000"
                        zFract="0.06941683"/>
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                        id="a59"
                        x3="7.26475"
                        xFract="0.84570698"
                        y3="2.99543"
                        yFract="0.34870519"
                        z3="8.41382"
                        zFract="0.29203036"/>
                  <atom elementType="O"
                        id="a60"
                        x3="7.49519"
                        xFract="0.87253305"
                        y3="3.15772"
                        yFract="0.36759776"
                        z3="4.14754"
                        zFract="0.14395454"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a21 a49" order="S"/>
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                  <bond atomRefs2="a30 a52" order="S"/>
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                  <bond atomRefs2="a31 a49" order="S"/>
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                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a55" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
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                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
               </bondArray>
               <formula concise="Cu48O12">
                  <atomArray count="48 12" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3242.2008</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.12O">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
