<?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">2022-08-03T22:11:33.000</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="3.09981569"
                        xFract="0.24795344"
                        y3="0.87991921"
                        yFract="0.09350857"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.86226368"
                        xFract="0.24795344"
                        y3="7.93744782"
                        yFract="0.84350857"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.94144768"
                        xFract="0.24795344"
                        y3="5.58493829"
                        yFract="0.59350857"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.74348761"
                        xFract="0.58128677"
                        y3="7.54536287"
                        yFract="0.8018419"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.82267162"
                        xFract="0.58128677"
                        y3="5.19285333"
                        yFract="0.5518419"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.78307961"
                        xFract="0.58128677"
                        y3="6.3691081"
                        yFract="0.6768419"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.90185568"
                        xFract="0.24795344"
                        y3="6.76119305"
                        yFract="0.71850857"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.70389561"
                        xFract="0.58128677"
                        y3="8.72161764"
                        yFract="0.9268419"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.82267167"
                        xFract="0.24795344"
                        y3="9.11370259"
                        yFract="0.96850857"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.94144768"
                        xFract="0.24795344"
                        y3="5.58493829"
                        yFract="0.59350857"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.66430372"
                        xFract="0.91462011"
                        y3="5.97702324"
                        yFract="0.63517524"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.62471172"
                        xFract="0.91462011"
                        y3="7.15327801"
                        yFract="0.76017524"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.86226368"
                        xFract="0.24795344"
                        y3="7.93744782"
                        yFract="0.84350857"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="12.70389572"
                        xFract="0.91462011"
                        y3="4.80076847"
                        yFract="0.51017524"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.82267162"
                        xFract="0.58128677"
                        y3="5.19285333"
                        yFract="0.5518419"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="14.62471172"
                        xFract="0.91462011"
                        y3="7.15327801"
                        yFract="0.76017524"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.74348761"
                        xFract="0.58128677"
                        y3="7.54536287"
                        yFract="0.8018419"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.58511971"
                        xFract="0.91462011"
                        y3="8.32953278"
                        yFract="0.88517524"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.66430372"
                        xFract="0.91462011"
                        y3="5.97702324"
                        yFract="0.63517524"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.70389572"
                        xFract="0.91462011"
                        y3="4.80076847"
                        yFract="0.51017524"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.90185568"
                        xFract="0.24795344"
                        y3="6.76119305"
                        yFract="0.71850857"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.82267162"
                        xFract="0.58128677"
                        y3="5.19285333"
                        yFract="0.5518419"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.94144768"
                        xFract="0.24795344"
                        y3="5.58493829"
                        yFract="0.59350857"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="12.70389561"
                        xFract="0.58128677"
                        y3="8.72161764"
                        yFract="0.9268419"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="12.70389572"
                        xFract="0.91462011"
                        y3="4.80076847"
                        yFract="0.51017524"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.82267167"
                        xFract="0.24795344"
                        y3="9.11370259"
                        yFract="0.96850857"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.78307961"
                        xFract="0.58128677"
                        y3="6.3691081"
                        yFract="0.6768419"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.74348761"
                        xFract="0.58128677"
                        y3="7.54536287"
                        yFract="0.8018419"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="15.58511971"
                        xFract="0.91462011"
                        y3="8.32953278"
                        yFract="0.88517524"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="14.62471172"
                        xFract="0.91462011"
                        y3="7.15327801"
                        yFract="0.76017524"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.86226368"
                        xFract="0.24795344"
                        y3="7.93744782"
                        yFract="0.84350857"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.09981569"
                        xFract="0.24795344"
                        y3="0.87991921"
                        yFract="0.09350857"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.74348772"
                        xFract="0.91462011"
                        y3="3.6245137"
                        yFract="0.38517524"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.82267173"
                        xFract="0.91462011"
                        y3="1.27200417"
                        yFract="0.13517524"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.86226373"
                        xFract="0.91462011"
                        y3="0.0957494"
                        yFract="0.01017524"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.06022369"
                        xFract="0.24795344"
                        y3="2.05617398"
                        yFract="0.21850857"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.98103963"
                        xFract="0.58128677"
                        y3="0.48783426"
                        yFract="0.0518419"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.98103963"
                        xFract="0.58128677"
                        y3="0.48783426"
                        yFract="0.0518419"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.86226362"
                        xFract="0.58128677"
                        y3="4.01659856"
                        yFract="0.4268419"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.86226373"
                        xFract="0.91462011"
                        y3="0.0957494"
                        yFract="0.01017524"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.98103968"
                        xFract="0.24795344"
                        y3="4.40868352"
                        yFract="0.46850857"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.94144762"
                        xFract="0.58128677"
                        y3="1.66408903"
                        yFract="0.1768419"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.90185562"
                        xFract="0.58128677"
                        y3="2.84034379"
                        yFract="0.3018419"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.78307973"
                        xFract="0.91462011"
                        y3="2.44825893"
                        yFract="0.26017524"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.90185562"
                        xFract="0.58128677"
                        y3="2.84034379"
                        yFract="0.3018419"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="5.02063169"
                        xFract="0.24795344"
                        y3="3.23242875"
                        yFract="0.34350857"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.86226373"
                        xFract="0.91462011"
                        y3="0.0957494"
                        yFract="0.01017524"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="5.02063169"
                        xFract="0.24795344"
                        y3="3.23242875"
                        yFract="0.34350857"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.78307973"
                        xFract="0.91462011"
                        y3="2.44825893"
                        yFract="0.26017524"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.82267173"
                        xFract="0.91462011"
                        y3="1.27200417"
                        yFract="0.13517524"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="3.09981569"
                        xFract="0.24795344"
                        y3="0.87991921"
                        yFract="0.09350857"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.98103968"
                        xFract="0.24795344"
                        y3="4.40868352"
                        yFract="0.46850857"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.86226362"
                        xFract="0.58128677"
                        y3="4.01659856"
                        yFract="0.4268419"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="11.74348772"
                        xFract="0.91462011"
                        y3="3.6245137"
                        yFract="0.38517524"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="4.06022369"
                        xFract="0.24795344"
                        y3="2.05617398"
                        yFract="0.21850857"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.94144762"
                        xFract="0.58128677"
                        y3="1.66408903"
                        yFract="0.1768419"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.98103963"
                        xFract="0.58128677"
                        y3="0.48783426"
                        yFract="0.0518419"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.90185562"
                        xFract="0.58128677"
                        y3="2.84034379"
                        yFract="0.3018419"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="5.02063169"
                        xFract="0.24795344"
                        y3="3.23242875"
                        yFract="0.34350857"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="10.78307973"
                        xFract="0.91462011"
                        y3="2.44825893"
                        yFract="0.26017524"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a61"
                        x3="11.26328367"
                        xFract="0.49795344"
                        y3="7.93744782"
                        yFract="0.84350857"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="O"
                        id="a62"
                        x3="10.30287573"
                        xFract="0.66462011"
                        y3="4.80076847"
                        yFract="0.51017524"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="O"
                        id="a63"
                        x3="12.22369172"
                        xFract="0.66462011"
                        y3="7.15327801"
                        yFract="0.76017524"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="O"
                        id="a64"
                        x3="3.58001975"
                        xFract="0.16462011"
                        y3="2.44825893"
                        yFract="0.26017524"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="O"
                        id="a65"
                        x3="7.42165174"
                        xFract="0.16462011"
                        y3="7.15327801"
                        yFract="0.76017524"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="O"
                        id="a66"
                        x3="9.34246762"
                        xFract="0.83128677"
                        y3="1.66408903"
                        yFract="0.1768419"
                        z3="8.13709986"
                        zFract="0.25504644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a65" order="S"/>
                  <bond atomRefs2="a5 a62" order="S"/>
                  <bond atomRefs2="a6 a63" order="S"/>
                  <bond atomRefs2="a8 a63" order="S"/>
                  <bond atomRefs2="a11 a63" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a23 a65" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a27 a62" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a39 a62" order="S"/>
                  <bond atomRefs2="a49 a66" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a58 a66" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
               </bondArray>
               <formula concise="Cu60O6">
                  <atomArray count="60 6" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3908.756399999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.6O">
                  <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/rA:66CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4O4O3O3O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s24s26s27s28;s5s27s39s54;s6s8s11s17;s32s36s59;s2s21s23;s34s35s49s58;/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">696.0000</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 6</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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-0.197197 0.006190 0.001629 0.253040 -0.066743 0.119707 0.110918 0.318781 -0.285451 -0.164670 -0.542877 0.243981 0.559259 -0.001399 -0.169865 0.070451 -0.169314 0.015928 -0.027190 0.124084 -0.168198 0.114206 0.110929 0.078537 -0.060860 -0.202552 0.279185</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">-226.71816298</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-226.70782210</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-226.71299254</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2484</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5298191E+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="3.09982"
                        xFract="0.24795382"
                        y3="0.87992"
                        yFract="0.09350865"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="9.22754"
                        xFract="0.28044454"
                        y3="8.00264"
                        yFract="0.85043651"
                        z3="7.21165"
                        zFract="0.22603946"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.94145"
                        xFract="0.24795354"
                        y3="5.58494"
                        yFract="0.59350875"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.67854"
                        xFract="0.56626355"
                        y3="7.64253"
                        yFract="0.8121678"
                        z3="7.95029"
                        zFract="0.24919114"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.75679"
                        xFract="0.55154535"
                        y3="5.4620"
                        yFract="0.58044398"
                        z3="8.0549"
                        zFract="0.25247"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.3954"
                        xFract="0.51918283"
                        y3="6.6248"
                        yFract="0.70401415"
                        z3="10.04192"
                        zFract="0.31475046"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.94132"
                        xFract="0.2633852"
                        y3="6.62801"
                        yFract="0.70435527"
                        z3="9.21849"
                        zFract="0.28894116"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.44108"
                        xFract="0.51547497"
                        y3="9.17385"
                        yFract="0.9749004"
                        z3="9.80523"
                        zFract="0.30733173"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.83961"
                        xFract="0.24827546"
                        y3="9.13066"
                        yFract="0.97031063"
                        z3="9.32463"
                        zFract="0.29226797"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.90311"
                        xFract="0.25435889"
                        y3="5.46264"
                        yFract="0.58051199"
                        z3="11.3245"
                        zFract="0.35495121"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.95945"
                        xFract="0.95871618"
                        y3="5.81982"
                        yFract="0.61846933"
                        z3="10.75641"
                        zFract="0.33714519"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.79422"
                        xFract="0.94867246"
                        y3="6.96034"
                        yFract="0.73967182"
                        z3="8.3421"
                        zFract="0.26147189"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.69075"
                        xFract="0.2328655"
                        y3="7.90486"
                        yFract="0.84004548"
                        z3="11.29362"
                        zFract="0.35398331"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="12.23803"
                        xFract="0.85692528"
                        y3="4.90884"
                        yFract="0.52165995"
                        z3="12.49142"
                        zFract="0.39152674"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.87979"
                        xFract="0.58707113"
                        y3="5.19477"
                        yFract="0.55204558"
                        z3="11.8580"
                        zFract="0.37167305"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="14.42392"
                        xFract="0.85012213"
                        y3="7.66602"
                        yFract="0.81466407"
                        z3="12.51641"
                        zFract="0.39231002"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="12.12988"
                        xFract="0.64574687"
                        y3="7.26038"
                        yFract="0.77155691"
                        z3="11.85082"
                        zFract="0.371448"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.70542"
                        xFract="0.96868237"
                        y3="7.84096"
                        yFract="0.83325486"
                        z3="10.46966"
                        zFract="0.3281574"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.6643"
                        xFract="0.91462"
                        y3="5.97702"
                        yFract="0.6351749"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.21357"
                        xFract="0.98709586"
                        y3="4.57249"
                        yFract="0.4859162"
                        z3="8.43729"
                        zFract="0.2644555"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.90186"
                        xFract="0.24795415"
                        y3="6.76119"
                        yFract="0.71850825"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.82267"
                        xFract="0.58128689"
                        y3="5.19285"
                        yFract="0.55184155"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.79166"
                        xFract="0.24661756"
                        y3="5.4172"
                        yFract="0.57568311"
                        z3="6.96549"
                        zFract="0.21832391"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="12.7039"
                        xFract="0.58128703"
                        y3="8.72162"
                        yFract="0.92684215"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="12.7039"
                        xFract="0.91462043"
                        y3="4.80077"
                        yFract="0.5101754"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.82267"
                        xFract="0.24795349"
                        y3="9.1137"
                        yFract="0.96850829"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.78308"
                        xFract="0.58128665"
                        y3="6.36911"
                        yFract="0.6768421"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.74349"
                        xFract="0.58128726"
                        y3="7.54536"
                        yFract="0.8018416"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="15.58512"
                        xFract="0.91462038"
                        y3="8.32953"
                        yFract="0.88517494"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="14.62471"
                        xFract="0.91461976"
                        y3="7.15328"
                        yFract="0.76017545"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.86226"
                        xFract="0.24795287"
                        y3="7.93745"
                        yFract="0.8435088"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.28276"
                        xFract="0.29031495"
                        y3="0.6057"
                        yFract="0.06436743"
                        z3="7.17793"
                        zFract="0.22498255"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="12.32431"
                        xFract="0.96819633"
                        y3="3.70568"
                        yFract="0.39380074"
                        z3="10.50707"
                        zFract="0.32932996"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.82267"
                        xFract="0.91462028"
                        y3="1.2720"
                        yFract="0.1351748"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.32752"
                        xFract="0.86281286"
                        y3="0.05021"
                        yFract="0.00533579"
                        z3="8.66374"
                        zFract="0.27155327"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.06022"
                        xFract="0.24795339"
                        y3="2.05617"
                        yFract="0.21850815"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.98104"
                        xFract="0.58128717"
                        y3="0.48783"
                        yFract="0.05184145"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="6.00399"
                        xFract="0.57726745"
                        y3="0.56322"
                        yFract="0.0598531"
                        z3="11.82813"
                        zFract="0.37073681"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.86226"
                        xFract="0.58128627"
                        y3="4.0166"
                        yFract="0.42684205"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.86226"
                        xFract="0.91461967"
                        y3="0.09575"
                        yFract="0.0101753"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.98104"
                        xFract="0.24795377"
                        y3="4.40868"
                        yFract="0.4685082"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.94145"
                        xFract="0.58128693"
                        y3="1.66409"
                        yFract="0.176842"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.90186"
                        xFract="0.58128755"
                        y3="2.84034"
                        yFract="0.3018415"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.78308"
                        xFract="0.91462005"
                        y3="2.44826"
                        yFract="0.26017535"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="8.0900"
                        xFract="0.63124981"
                        y3="2.48308"
                        yFract="0.26387566"
                        z3="11.47174"
                        zFract="0.35956625"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="5.02063"
                        xFract="0.24795316"
                        y3="3.23243"
                        yFract="0.3435087"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.43019"
                        xFract="0.86927443"
                        y3="0.09995"
                        yFract="0.01062164"
                        z3="12.18046"
                        zFract="0.38178012"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="5.10528"
                        xFract="0.24654655"
                        y3="3.35265"
                        yFract="0.35628442"
                        z3="11.23242"
                        zFract="0.35206508"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.84844"
                        xFract="0.89951187"
                        y3="2.70602"
                        yFract="0.28756738"
                        z3="8.86135"
                        zFract="0.27774709"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="10.11469"
                        xFract="0.9784687"
                        y3="0.87863"
                        yFract="0.09337157"
                        z3="10.77201"
                        zFract="0.33763415"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="3.01952"
                        xFract="0.22269084"
                        y3="1.07873"
                        yFract="0.11463609"
                        z3="11.26097"
                        zFract="0.35295994"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="6.01152"
                        xFract="0.2395602"
                        y3="4.54474"
                        yFract="0.48296722"
                        z3="9.23796"
                        zFract="0.28955142"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.62624"
                        xFract="0.52918835"
                        y3="4.34034"
                        yFract="0.46124574"
                        z3="9.86653"
                        zFract="0.3092531"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="11.74349"
                        xFract="0.91462066"
                        y3="3.62451"
                        yFract="0.38517485"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="4.08181"
                        xFract="0.24820098"
                        y3="2.0797"
                        yFract="0.22100867"
                        z3="9.21956"
                        zFract="0.2889747"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.47151"
                        xFract="0.52532401"
                        y3="1.7468"
                        yFract="0.18563155"
                        z3="9.63292"
                        zFract="0.30193091"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="6.02281"
                        xFract="0.61856716"
                        y3="0.10048"
                        yFract="0.01067796"
                        z3="7.5820"
                        zFract="0.23764758"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.72303"
                        xFract="0.54229165"
                        y3="3.08001"
                        yFract="0.32731111"
                        z3="7.7114"
                        zFract="0.24170345"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="5.28597"
                        xFract="0.25886693"
                        y3="3.42903"
                        yFract="0.36440129"
                        z3="6.87375"
                        zFract="0.21544844"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="10.58702"
                        xFract="0.86231051"
                        y3="2.82343"
                        yFract="0.30004448"
                        z3="12.0490"
                        zFract="0.37765968"/>
                  <atom elementType="O"
                        id="a61"
                        x3="11.26328"
                        xFract="0.49795287"
                        y3="7.93745"
                        yFract="0.8435088"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="O"
                        id="a62"
                        x3="10.30288"
                        xFract="0.66462042"
                        y3="4.80077"
                        yFract="0.5101754"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="O"
                        id="a63"
                        x3="12.31094"
                        xFract="0.67110381"
                        y3="7.18387"
                        yFract="0.76342624"
                        z3="9.82669"
                        zFract="0.30800437"/>
                  <atom elementType="O"
                        id="a64"
                        x3="3.58901"
                        xFract="0.16867533"
                        y3="2.41157"
                        yFract="0.25627633"
                        z3="6.46908"
                        zFract="0.2027646"/>
                  <atom elementType="O"
                        id="a65"
                        x3="7.57741"
                        xFract="0.17926338"
                        y3="7.1718"
                        yFract="0.76214356"
                        z3="6.44325"
                        zFract="0.201955"/>
                  <atom elementType="O"
                        id="a66"
                        x3="9.23949"
                        xFract="0.80344227"
                        y3="1.86549"
                        yFract="0.19824468"
                        z3="8.08037"
                        zFract="0.25326832"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a65" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a63" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a62" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a63" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a63" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a65" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a62" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a39 a62" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a45 a47" 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 a66" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a66" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
               </bondArray>
               <formula concise="Cu60O6">
                  <atomArray count="60 6" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3908.756399999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.6O">
                  <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/rA:66CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4O4O3O3O4/rB:;;s2;;s4s5;s5s6;s4;s2s6s8;s7;;;s6s7s9;s11;s6s14;s11;s6s11s14s16;s11s12s16;s12;s19;;;;;;;;;s12;;;;s11s14s20;;;;;;;;s23;;;;;;s38s45;;s33;s45s47;;s10s23s48;s5s7s10s15s45;;s32s48s51;s38s45s48s55;s35s56;s23s39s53s56;s23s41s58;s15s33s45s50;s24s26s27s28;s5s27s39s54;s4s6s8s17;s32s36s59;s2s21s23;s34s35s49s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
