<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T22:11:25.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.29205957"
                        xFract="0.16700637"
                        y3="0.84276782"
                        yFract="0.08956051"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.05450756"
                        xFract="0.16700637"
                        y3="7.90029643"
                        yFract="0.83956051"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.13369156"
                        xFract="0.16700637"
                        y3="5.54778689"
                        yFract="0.58956051"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.93573149"
                        xFract="0.5003397"
                        y3="7.50821147"
                        yFract="0.79789384"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.01491549"
                        xFract="0.5003397"
                        y3="5.15570194"
                        yFract="0.54789384"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.97532349"
                        xFract="0.5003397"
                        y3="6.33195671"
                        yFract="0.67289384"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.09409956"
                        xFract="0.16700637"
                        y3="6.72404166"
                        yFract="0.71456051"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.89613949"
                        xFract="0.5003397"
                        y3="8.68446624"
                        yFract="0.92289384"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.01491555"
                        xFract="0.16700637"
                        y3="9.0765512"
                        yFract="0.96456051"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.13369156"
                        xFract="0.16700637"
                        y3="5.54778689"
                        yFract="0.58956051"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.8565476"
                        xFract="0.83367304"
                        y3="5.93987185"
                        yFract="0.63122718"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.81695559"
                        xFract="0.83367304"
                        y3="7.11612661"
                        yFract="0.75622718"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.05450756"
                        xFract="0.16700637"
                        y3="7.90029643"
                        yFract="0.83956051"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.8961396"
                        xFract="0.83367304"
                        y3="4.76361708"
                        yFract="0.50622718"
                        z3="15.150928"
                        zFract="0.47488544"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.01491549"
                        xFract="0.5003397"
                        y3="5.15570194"
                        yFract="0.54789384"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.81695559"
                        xFract="0.83367304"
                        y3="7.11612661"
                        yFract="0.75622718"
                        z3="15.150928"
                        zFract="0.47488544"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.93573149"
                        xFract="0.5003397"
                        y3="7.50821147"
                        yFract="0.79789384"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.77736359"
                        xFract="0.83367304"
                        y3="8.29238138"
                        yFract="0.88122718"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.8565476"
                        xFract="0.83367304"
                        y3="5.93987185"
                        yFract="0.63122718"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.8961396"
                        xFract="0.83367304"
                        y3="4.76361708"
                        yFract="0.50622718"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.09409956"
                        xFract="0.16700637"
                        y3="6.72404166"
                        yFract="0.71456051"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.01491549"
                        xFract="0.5003397"
                        y3="5.15570194"
                        yFract="0.54789384"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.13369156"
                        xFract="0.16700637"
                        y3="5.54778689"
                        yFract="0.58956051"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.89613949"
                        xFract="0.5003397"
                        y3="8.68446624"
                        yFract="0.92289384"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.8961396"
                        xFract="0.83367304"
                        y3="4.76361708"
                        yFract="0.50622718"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.01491555"
                        xFract="0.16700637"
                        y3="9.0765512"
                        yFract="0.96456051"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.97532349"
                        xFract="0.5003397"
                        y3="6.33195671"
                        yFract="0.67289384"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.93573149"
                        xFract="0.5003397"
                        y3="7.50821147"
                        yFract="0.79789384"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.77736359"
                        xFract="0.83367304"
                        y3="8.29238138"
                        yFract="0.88122718"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.81695559"
                        xFract="0.83367304"
                        y3="7.11612661"
                        yFract="0.75622718"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.05450756"
                        xFract="0.16700637"
                        y3="7.90029643"
                        yFract="0.83956051"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.29205957"
                        xFract="0.16700637"
                        y3="0.84276782"
                        yFract="0.08956051"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.9357316"
                        xFract="0.83367304"
                        y3="3.58736231"
                        yFract="0.38122718"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.01491561"
                        xFract="0.83367304"
                        y3="1.23485277"
                        yFract="0.13122718"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.05450761"
                        xFract="0.83367304"
                        y3="0.058598"
                        yFract="0.00622718"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.25246757"
                        xFract="0.16700637"
                        y3="2.01902258"
                        yFract="0.21456051"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.17328351"
                        xFract="0.5003397"
                        y3="0.45068286"
                        yFract="0.04789384"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.17328351"
                        xFract="0.5003397"
                        y3="0.45068286"
                        yFract="0.04789384"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.0545075"
                        xFract="0.5003397"
                        y3="3.97944717"
                        yFract="0.42289384"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.05450761"
                        xFract="0.83367304"
                        y3="0.058598"
                        yFract="0.00622718"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.17328356"
                        xFract="0.16700637"
                        y3="4.37153212"
                        yFract="0.46456051"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.1336915"
                        xFract="0.5003397"
                        y3="1.62693763"
                        yFract="0.17289384"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.0940995"
                        xFract="0.5003397"
                        y3="2.8031924"
                        yFract="0.29789384"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.97532361"
                        xFract="0.83367304"
                        y3="2.41110754"
                        yFract="0.25622718"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.0940995"
                        xFract="0.5003397"
                        y3="2.8031924"
                        yFract="0.29789384"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.21287557"
                        xFract="0.16700637"
                        y3="3.19527735"
                        yFract="0.33956051"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.05450761"
                        xFract="0.83367304"
                        y3="0.058598"
                        yFract="0.00622718"
                        z3="15.150928"
                        zFract="0.47488544"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.21287557"
                        xFract="0.16700637"
                        y3="3.19527735"
                        yFract="0.33956051"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="9.97532361"
                        xFract="0.83367304"
                        y3="2.41110754"
                        yFract="0.25622718"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.01491561"
                        xFract="0.83367304"
                        y3="1.23485277"
                        yFract="0.13122718"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.29205957"
                        xFract="0.16700637"
                        y3="0.84276782"
                        yFract="0.08956051"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.17328356"
                        xFract="0.16700637"
                        y3="4.37153212"
                        yFract="0.46456051"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.0545075"
                        xFract="0.5003397"
                        y3="3.97944717"
                        yFract="0.42289384"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.9357316"
                        xFract="0.83367304"
                        y3="3.58736231"
                        yFract="0.38122718"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.25246757"
                        xFract="0.16700637"
                        y3="2.01902258"
                        yFract="0.21456051"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.1336915"
                        xFract="0.5003397"
                        y3="1.62693763"
                        yFract="0.17289384"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.17328351"
                        xFract="0.5003397"
                        y3="0.45068286"
                        yFract="0.04789384"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.0940995"
                        xFract="0.5003397"
                        y3="2.8031924"
                        yFract="0.29789384"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.21287557"
                        xFract="0.16700637"
                        y3="3.19527735"
                        yFract="0.33956051"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="9.97532361"
                        xFract="0.83367304"
                        y3="2.41110754"
                        yFract="0.25622718"
                        z3="15.150928"
                        zFract="0.47488544"/>
                  <atom elementType="O"
                        id="a61"
                        x3="4.69307962"
                        xFract="0.08367304"
                        y3="4.76361708"
                        yFract="0.50622718"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="O"
                        id="a62"
                        x3="14.29715948"
                        xFract="0.7503397"
                        y3="8.68446624"
                        yFract="0.92289384"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="O"
                        id="a63"
                        x3="8.53471155"
                        xFract="0.41700637"
                        y3="5.54778689"
                        yFract="0.58956051"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="O"
                        id="a64"
                        x3="2.77226363"
                        xFract="0.08367304"
                        y3="2.41110754"
                        yFract="0.25622718"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="O"
                        id="a65"
                        x3="10.45552749"
                        xFract="0.7503397"
                        y3="3.97944717"
                        yFract="0.42289384"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a66"
                        x3="5.65348762"
                        xFract="0.58367304"
                        y3="0.058598"
                        yFract="0.00622718"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="O"
                        id="a67"
                        x3="9.49511955"
                        xFract="0.91700637"
                        y3="0.84276782"
                        yFract="0.08956051"
                        z3="5.50691415"
                        zFract="0.17260681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a5 a63" order="S"/>
                  <bond atomRefs2="a6 a63" order="S"/>
                  <bond atomRefs2="a7 a63" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a65" order="S"/>
                  <bond atomRefs2="a34 a67" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a40 a67" order="S"/>
                  <bond atomRefs2="a42 a66" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a53 a63" order="S"/>
                  <bond atomRefs2="a57 a66" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a60 a65" order="S"/>
               </bondArray>
               <formula concise="Cu60O7">
                  <atomArray count="60 7" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3924.755799999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.7O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67/rA:67CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO1O4O3O4OO3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s3s46;s30;s5s6s7s53;s32s36s59;s14s15s33s60;s42s57;s34s40s44;/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">702.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">60 7</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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0.053251 0.007713 -0.109502 -0.055258 -0.089861 -0.522440 -0.579441 0.471076 -0.474666 0.962502 0.290638 0.320189 -0.074424 0.297612 -0.008772 0.263211 -0.098463 -0.016109 0.186320 -0.579462 0.537927 0.462562 -0.085203 0.070630 -0.033618 -0.391959 -0.110601 -0.661446</matrix>
               </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">-235.86947664</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-235.86058225</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-235.86502944</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.5824</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4880478E+00</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.29206"
                        xFract="0.16700623"
                        y3="0.84277"
                        yFract="0.08956074"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.95018"
                        xFract="0.15179213"
                        y3="7.95148"
                        yFract="0.84499976"
                        z3="7.54159"
                        zFract="0.23638099"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.13369"
                        xFract="0.16700594"
                        y3="5.54779"
                        yFract="0.58956084"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.80847"
                        xFract="0.49301294"
                        y3="7.43853"
                        yFract="0.79048882"
                        z3="8.38507"
                        zFract="0.26281873"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.28402"
                        xFract="0.54412837"
                        y3="4.97022"
                        yFract="0.52818277"
                        z3="8.35871"
                        zFract="0.26199251"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.96779"
                        xFract="0.47844734"
                        y3="6.58024"
                        yFract="0.69927878"
                        z3="10.87005"
                        zFract="0.34070708"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.05084"
                        xFract="0.16249627"
                        y3="6.72411"
                        yFract="0.71456777"
                        z3="9.71718"
                        zFract="0.30457192"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.4782"
                        xFract="0.4682163"
                        y3="8.55045"
                        yFract="0.908652"
                        z3="10.47005"
                        zFract="0.32816962"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.88878"
                        xFract="0.18498439"
                        y3="8.7106"
                        yFract="0.92567106"
                        z3="9.87512"
                        zFract="0.30952234"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.10907"
                        xFract="0.14680341"
                        y3="5.75527"
                        yFract="0.61160964"
                        z3="11.93889"
                        zFract="0.37420843"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.13162"
                        xFract="0.87993048"
                        y3="5.73266"
                        yFract="0.60920688"
                        z3="11.42022"
                        zFract="0.35795142"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.04837"
                        xFract="0.87668075"
                        y3="6.89367"
                        yFract="0.73258683"
                        z3="9.28308"
                        zFract="0.29096564"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="7.89763"
                        xFract="0.15519698"
                        y3="7.84707"
                        yFract="0.83390416"
                        z3="11.98444"
                        zFract="0.37563614"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.27298"
                        xFract="0.73619378"
                        y3="5.14701"
                        yFract="0.54697015"
                        z3="12.88717"
                        zFract="0.40393099"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.41348"
                        xFract="0.40082018"
                        y3="5.5897"
                        yFract="0.59401459"
                        z3="12.88727"
                        zFract="0.40393413"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.62513"
                        xFract="0.78246978"
                        y3="7.48347"
                        yFract="0.79526458"
                        z3="13.00178"
                        zFract="0.40752329"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.22531"
                        xFract="0.52081496"
                        y3="7.62203"
                        yFract="0.80998928"
                        z3="12.68522"
                        zFract="0.39760114"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.05666"
                        xFract="0.87740151"
                        y3="8.12009"
                        yFract="0.86291786"
                        z3="11.15782"
                        zFract="0.34972685"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.85655"
                        xFract="0.83367345"
                        y3="5.93987"
                        yFract="0.63122698"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.08902"
                        xFract="0.82550868"
                        y3="5.09588"
                        yFract="0.54153659"
                        z3="9.34837"
                        zFract="0.29301207"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.0941"
                        xFract="0.16700656"
                        y3="6.72404"
                        yFract="0.71456033"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.01492"
                        xFract="0.50034033"
                        y3="5.1557"
                        yFract="0.54789363"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.87151"
                        xFract="0.1253531"
                        y3="5.71663"
                        yFract="0.60750338"
                        z3="7.48237"
                        zFract="0.23452481"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.89614"
                        xFract="0.50033943"
                        y3="8.68447"
                        yFract="0.92289424"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.89614"
                        xFract="0.83367283"
                        y3="4.76362"
                        yFract="0.50622749"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.01492"
                        xFract="0.16700693"
                        y3="9.07655"
                        yFract="0.96456038"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.97532"
                        xFract="0.50033906"
                        y3="6.33196"
                        yFract="0.67289419"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.93573"
                        xFract="0.50033967"
                        y3="7.50821"
                        yFract="0.79789368"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.77736"
                        xFract="0.83367278"
                        y3="8.29238"
                        yFract="0.88122703"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.81696"
                        xFract="0.83367321"
                        y3="7.11613"
                        yFract="0.75622754"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.05451"
                        xFract="0.16700632"
                        y3="7.9003"
                        yFract="0.83956089"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.33763"
                        xFract="0.20172164"
                        y3="0.49024"
                        yFract="0.05209756"
                        z3="8.00308"
                        zFract="0.25084577"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.46976"
                        xFract="0.92867464"
                        y3="3.12395"
                        yFract="0.33198059"
                        z3="11.35732"
                        zFract="0.3559799"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.01492"
                        xFract="0.83367373"
                        y3="1.23485"
                        yFract="0.13122689"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.29201"
                        xFract="0.86794944"
                        y3="-0.0537"
                        yFract="-0.00570667"
                        z3="9.2514"
                        zFract="0.28997268"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.25247"
                        xFract="0.16700684"
                        y3="2.01902"
                        yFract="0.21456024"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.17328"
                        xFract="0.50033958"
                        y3="0.45068"
                        yFract="0.04789354"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.3316"
                        xFract="0.52242337"
                        y3="0.38482"
                        yFract="0.04089463"
                        z3="12.17892"
                        zFract="0.38173185"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.05451"
                        xFract="0.50033972"
                        y3="3.97945"
                        yFract="0.42289414"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.05451"
                        xFract="0.83367312"
                        y3="0.0586"
                        yFract="0.00622739"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.17328"
                        xFract="0.16700618"
                        y3="4.37153"
                        yFract="0.46456028"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.13369"
                        xFract="0.50033934"
                        y3="1.62694"
                        yFract="0.17289409"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.0941"
                        xFract="0.50033996"
                        y3="2.80319"
                        yFract="0.29789359"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.97532"
                        xFract="0.83367246"
                        y3="2.41111"
                        yFract="0.25622744"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.04349"
                        xFract="0.52269529"
                        y3="2.47825"
                        yFract="0.26336238"
                        z3="12.67792"
                        zFract="0.39737233"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.21288"
                        xFract="0.16700661"
                        y3="3.19528"
                        yFract="0.33956079"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.71056"
                        xFract="0.78818034"
                        y3="0.17246"
                        yFract="0.01832724"
                        z3="13.08948"
                        zFract="0.41027213"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.5635"
                        xFract="0.17916639"
                        y3="3.48167"
                        yFract="0.36999531"
                        z3="11.88683"
                        zFract="0.37257668"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="9.80659"
                        xFract="0.84406381"
                        y3="2.08223"
                        yFract="0.22127753"
                        z3="9.38717"
                        zFract="0.29422821"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.25135"
                        xFract="0.88233636"
                        y3="0.95202"
                        yFract="0.10117068"
                        z3="11.44148"
                        zFract="0.35861779"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.08529"
                        xFract="0.17598893"
                        y3="0.48387"
                        yFract="0.05142062"
                        z3="11.86687"
                        zFract="0.37195106"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.39272"
                        xFract="0.17805634"
                        y3="4.51031"
                        yFract="0.47930836"
                        z3="9.78215"
                        zFract="0.30660832"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="7.71167"
                        xFract="0.4674122"
                        y3="3.94687"
                        yFract="0.41943188"
                        z3="10.8489"
                        zFract="0.34004416"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.93573"
                        xFract="0.83367307"
                        y3="3.58736"
                        yFract="0.38122693"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.65287"
                        xFract="0.23468503"
                        y3="1.71334"
                        yFract="0.18207578"
                        z3="10.34378"
                        zFract="0.32421186"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.1685"
                        xFract="0.46648727"
                        y3="2.06776"
                        yFract="0.21973981"
                        z3="10.47626"
                        zFract="0.32836427"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.17925"
                        xFract="0.49807831"
                        y3="0.48459"
                        yFract="0.05149713"
                        z3="9.04128"
                        zFract="0.28338675"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.35419"
                        xFract="0.54005107"
                        y3="2.65463"
                        yFract="0.28210619"
                        z3="8.4413"
                        zFract="0.26458118"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.31411"
                        xFract="0.14507861"
                        y3="3.57719"
                        yFract="0.38014617"
                        z3="7.77533"
                        zFract="0.24370725"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="9.45565"
                        xFract="0.73962963"
                        y3="2.88083"
                        yFract="0.30614435"
                        z3="12.94033"
                        zFract="0.40559722"/>
                  <atom elementType="O"
                        id="a61"
                        x3="4.69308"
                        xFract="0.08367283"
                        y3="4.76362"
                        yFract="0.50622749"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="O"
                        id="a62"
                        x3="14.29716"
                        xFract="0.75033943"
                        y3="8.68447"
                        yFract="0.92289424"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="O"
                        id="a63"
                        x3="8.51914"
                        xFract="0.41974096"
                        y3="5.49655"
                        yFract="0.58411559"
                        z3="9.98005"
                        zFract="0.31281123"/>
                  <atom elementType="O"
                        id="a64"
                        x3="2.81584"
                        xFract="0.096897"
                        y3="2.30893"
                        yFract="0.24536882"
                        z3="7.31702"
                        zFract="0.22934214"/>
                  <atom elementType="O"
                        id="a65"
                        x3="9.78651"
                        xFract="0.6371101"
                        y3="4.49194"
                        yFract="0.47735619"
                        z3="13.71328"
                        zFract="0.4298243"/>
                  <atom elementType="O"
                        id="a66"
                        x3="5.65349"
                        xFract="0.58367312"
                        y3="0.0586"
                        yFract="0.00622739"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="O"
                        id="a67"
                        x3="9.49512"
                        xFract="0.91700623"
                        y3="0.84277"
                        yFract="0.08956074"
                        z3="5.50691"
                        zFract="0.17260668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a5 a63" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a63" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a63" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a67" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a40 a67" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a42 a66" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a63" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a66" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a60 a65" order="S"/>
               </bondArray>
               <formula concise="Cu60O7">
                  <atomArray count="60 7" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3924.755799999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.7O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67/rA:67CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO1O4O3O3OO3/rB:;;;;;s2;s4s6;s2s6s8;s7;;s11;s6s7s9;s11;s10s13;s11;s6s8s14s16;s12s16;s12;s11s12s19;s2;;s21;s4;;s2;s4s5;;s12;;;;s14;;s34;;;;s5;;s23;;;;;;s38s45;;s34s35;s35s47s49;;s10s23s48;s10s45s52;s5;s48s51;s38s45s48s52s53s55;s55s56;s34s39s42s56;s23s41s52;s33s45s50;s3s46;s30;s5s6s7s53;s32s36s59;s14s15s60;s42s57;s34s40s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
