<?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">2022-08-03T18:59:10.000</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">6.074153507060773</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="2.23448721"
                        xFract="0.1622527"
                        y3="0.82817162"
                        yFract="0.17601876"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.03652713"
                        xFract="0.49558603"
                        y3="2.78859621"
                        yFract="0.59268542"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.11571114"
                        xFract="0.49558603"
                        y3="0.43608667"
                        yFract="0.09268542"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.07611914"
                        xFract="0.49558603"
                        y3="1.61234144"
                        yFract="0.34268542"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.1948952"
                        xFract="0.1622527"
                        y3="2.00442639"
                        yFract="0.42601876"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.99693513"
                        xFract="0.49558603"
                        y3="3.96485098"
                        yFract="0.84268542"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.1157112"
                        xFract="0.1622527"
                        y3="4.35693593"
                        yFract="0.92601876"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="2.23448721"
                        xFract="0.1622527"
                        y3="0.82817162"
                        yFract="0.17601876"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.95734311"
                        xFract="0.82891936"
                        y3="1.22025653"
                        yFract="0.25935209"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="9.9177511"
                        xFract="0.82891936"
                        y3="2.3965113"
                        yFract="0.50935209"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="4.1553032"
                        xFract="0.1622527"
                        y3="3.18068116"
                        yFract="0.67601876"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.99693511"
                        xFract="0.82891936"
                        y3="0.04400176"
                        yFract="0.00935209"
                        z3="15.150928"
                        zFract="0.47488544"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="5.11571114"
                        xFract="0.49558603"
                        y3="0.43608667"
                        yFract="0.09268542"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="9.9177511"
                        xFract="0.82891936"
                        y3="2.3965113"
                        yFract="0.50935209"
                        z3="15.150928"
                        zFract="0.47488544"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.03652713"
                        xFract="0.49558603"
                        y3="2.78859621"
                        yFract="0.59268542"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="10.8781591"
                        xFract="0.82891936"
                        y3="3.57276607"
                        yFract="0.75935209"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.95734311"
                        xFract="0.82891936"
                        y3="1.22025653"
                        yFract="0.25935209"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.99693511"
                        xFract="0.82891936"
                        y3="0.04400176"
                        yFract="0.00935209"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.1948952"
                        xFract="0.1622527"
                        y3="2.00442639"
                        yFract="0.42601876"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.11571114"
                        xFract="0.49558603"
                        y3="0.43608667"
                        yFract="0.09268542"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.23448721"
                        xFract="0.1622527"
                        y3="0.82817162"
                        yFract="0.17601876"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.99693513"
                        xFract="0.49558603"
                        y3="3.96485098"
                        yFract="0.84268542"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="7.99693511"
                        xFract="0.82891936"
                        y3="0.04400176"
                        yFract="0.00935209"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.1157112"
                        xFract="0.1622527"
                        y3="4.35693593"
                        yFract="0.92601876"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.07611914"
                        xFract="0.49558603"
                        y3="1.61234144"
                        yFract="0.34268542"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.03652713"
                        xFract="0.49558603"
                        y3="2.78859621"
                        yFract="0.59268542"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.9177511"
                        xFract="0.82891936"
                        y3="2.3965113"
                        yFract="0.50935209"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.1553032"
                        xFract="0.1622527"
                        y3="3.18068116"
                        yFract="0.67601876"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.1553032"
                        xFract="0.1622527"
                        y3="3.18068116"
                        yFract="0.67601876"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.8781591"
                        xFract="0.82891936"
                        y3="3.57276607"
                        yFract="0.75935209"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="O"
                        id="a31"
                        x3="0.79387513"
                        xFract="0.07891936"
                        y3="0.04400176"
                        yFract="0.00935209"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="O"
                        id="a32"
                        x3="3.67509914"
                        xFract="0.24558603"
                        y3="1.61234144"
                        yFract="0.34268542"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a33"
                        x3="5.59591512"
                        xFract="0.57891936"
                        y3="0.04400176"
                        yFract="0.00935209"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="O"
                        id="a34"
                        x3="10.39795512"
                        xFract="0.74558603"
                        y3="3.96485098"
                        yFract="0.84268542"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="O"
                        id="a35"
                        x3="7.51673111"
                        xFract="0.57891936"
                        y3="2.3965113"
                        yFract="0.50935209"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="O"
                        id="a36"
                        x3="3.67509914"
                        xFract="0.24558603"
                        y3="1.61234144"
                        yFract="0.34268542"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="O"
                        id="a37"
                        x3="9.43754718"
                        xFract="0.9122527"
                        y3="0.82817162"
                        yFract="0.17601876"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="O"
                        id="a38"
                        x3="8.47713913"
                        xFract="0.74558603"
                        y3="1.61234144"
                        yFract="0.34268542"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="O"
                        id="a39"
                        x3="5.59591514"
                        xFract="0.24558603"
                        y3="3.96485098"
                        yFract="0.84268542"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="O"
                        id="a40"
                        x3="6.55632319"
                        xFract="0.4122527"
                        y3="3.18068116"
                        yFract="0.67601876"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="O"
                        id="a41"
                        x3="9.43754718"
                        xFract="0.9122527"
                        y3="0.82817162"
                        yFract="0.17601876"
                        z3="16.02765668"
                        zFract="0.50236532"/>
                  <atom elementType="O"
                        id="a42"
                        x3="2.71469113"
                        xFract="0.07891936"
                        y3="2.3965113"
                        yFract="0.50935209"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="O"
                        id="a43"
                        x3="0.79387513"
                        xFract="0.07891936"
                        y3="0.04400176"
                        yFract="0.00935209"
                        z3="12.52074261"
                        zFract="0.39244582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
               </bondArray>
               <formula concise="Cu30O13">
                  <atomArray count="30 13" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2114.372200000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/30Cu.13O">
                  <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/rA:43CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O3OO1O4O4O3O4O3O4OO3O1/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s1;s8s11s13;s3s25;s27;s4s6s9s15;s1s19s20s28;s17s23s27;s2s10s17s18;s2s7s29;s22s24s25s26;s12s14;s19s21s29;s8;/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">408.0000</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">30 13</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 7 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>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-187.63760272</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-187.61912958</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-187.62836615</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.7883</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4773742E-03</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">6.074153507060773</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="2.23449"
                        xFract="0.16225313"
                        y3="0.82817"
                        yFract="0.17601841"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.22288"
                        xFract="0.52792519"
                        y3="2.63644"
                        yFract="0.56034629"
                        z3="8.90414"
                        zFract="0.27908828"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.96298"
                        xFract="0.46908157"
                        y3="0.56079"
                        yFract="0.11918974"
                        z3="9.02874"
                        zFract="0.2829937"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.66501"
                        xFract="0.45637239"
                        y3="1.57009"
                        yFract="0.33370534"
                        z3="11.09349"
                        zFract="0.34771051"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.15667"
                        xFract="0.15561981"
                        y3="2.03563"
                        yFract="0.43265074"
                        z3="10.45772"
                        zFract="0.32778315"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.95611"
                        xFract="0.45637179"
                        y3="4.37611"
                        yFract="0.930094"
                        z3="11.09349"
                        zFract="0.34771051"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.10231"
                        xFract="0.15992777"
                        y3="4.36787"
                        yFract="0.92834268"
                        z3="10.53887"
                        zFract="0.33032669"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="2.25795"
                        xFract="0.15268399"
                        y3="0.96946"
                        yFract="0.20604805"
                        z3="12.78484"
                        zFract="0.4007236"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.8042"
                        xFract="0.80234393"
                        y3="1.34529"
                        yFract="0.28592658"
                        z3="11.70128"
                        zFract="0.36676087"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="10.28049"
                        xFract="0.86025559"
                        y3="2.47218"
                        yFract="0.52543464"
                        z3="9.73516"
                        zFract="0.30513548"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="4.02157"
                        xFract="0.15268437"
                        y3="3.12944"
                        yFract="0.66512802"
                        z3="12.78484"
                        zFract="0.4007236"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.61369"
                        xFract="0.78954305"
                        y3="0.03779"
                        yFract="0.00803185"
                        z3="13.9840"
                        zFract="0.43830965"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="5.26963"
                        xFract="0.52229691"
                        y3="0.31041"
                        yFract="0.06597423"
                        z3="13.28734"
                        zFract="0.41647378"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="9.84718"
                        xFract="0.78954266"
                        y3="2.77325"
                        yFract="0.58942375"
                        z3="13.9840"
                        zFract="0.43830965"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.40138"
                        xFract="0.55890207"
                        y3="2.49069"
                        yFract="0.52936874"
                        z3="13.39789"
                        zFract="0.41993882"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="10.90828"
                        xFract="0.83414667"
                        y3="3.54817"
                        yFract="0.75412447"
                        z3="11.89795"
                        zFract="0.37292522"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.95734"
                        xFract="0.82891874"
                        y3="1.22026"
                        yFract="0.25935283"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.99535"
                        xFract="0.86025614"
                        y3="-0.32654"
                        yFract="-0.06940248"
                        z3="9.73516"
                        zFract="0.30513548"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.1949"
                        xFract="0.16225289"
                        y3="2.00443"
                        yFract="0.42601953"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.11571"
                        xFract="0.49558563"
                        y3="0.43609"
                        yFract="0.09268613"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.36481"
                        xFract="0.17829462"
                        y3="0.79909"
                        yFract="0.16983778"
                        z3="8.16309"
                        zFract="0.25586107"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.99694"
                        xFract="0.49558662"
                        y3="3.96485"
                        yFract="0.84268521"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="7.99694"
                        xFract="0.82892002"
                        y3="0.0440"
                        yFract="0.00935172"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.11571"
                        xFract="0.16225223"
                        y3="4.35694"
                        yFract="0.92601963"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.07612"
                        xFract="0.49558624"
                        y3="1.61234"
                        yFract="0.34268511"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.03653"
                        xFract="0.49558601"
                        y3="2.7886"
                        yFract="0.59268623"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.91775"
                        xFract="0.82891936"
                        y3="2.39651"
                        yFract="0.50935181"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.1553"
                        xFract="0.16225247"
                        y3="3.18068"
                        yFract="0.67601851"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.20986"
                        xFract="0.17829424"
                        y3="3.05881"
                        yFract="0.65011639"
                        z3="8.16309"
                        zFract="0.25586107"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.87816"
                        xFract="0.82891912"
                        y3="3.57277"
                        yFract="0.75935293"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="O"
                        id="a31"
                        x3="0.79388"
                        xFract="0.07892002"
                        y3="0.0440"
                        yFract="0.00935172"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="O"
                        id="a32"
                        x3="3.81419"
                        xFract="0.26972385"
                        y3="1.49877"
                        yFract="0.31854706"
                        z3="13.6076"
                        zFract="0.4265119"/>
                  <atom elementType="O"
                        id="a33"
                        x3="5.59592"
                        xFract="0.57892002"
                        y3="0.0440"
                        yFract="0.00935172"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="O"
                        id="a34"
                        x3="10.39796"
                        xFract="0.74558662"
                        y3="3.96485"
                        yFract="0.84268521"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="O"
                        id="a35"
                        x3="7.28883"
                        xFract="0.5393693"
                        y3="2.5826"
                        yFract="0.54890319"
                        z3="11.49503"
                        zFract="0.36029624"/>
                  <atom elementType="O"
                        id="a36"
                        x3="3.6751"
                        xFract="0.24558624"
                        y3="1.61234"
                        yFract="0.34268511"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="O"
                        id="a37"
                        x3="9.43755"
                        xFract="0.91225313"
                        y3="0.82817"
                        yFract="0.17601841"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="O"
                        id="a38"
                        x3="8.67727"
                        xFract="0.78031581"
                        y3="1.44894"
                        yFract="0.30795624"
                        z3="9.07626"
                        zFract="0.28448315"/>
                  <atom elementType="O"
                        id="a39"
                        x3="5.75497"
                        xFract="0.27318826"
                        y3="3.83498"
                        yFract="0.81508277"
                        z3="8.86201"
                        zFract="0.27776777"/>
                  <atom elementType="O"
                        id="a40"
                        x3="6.55632"
                        xFract="0.41225247"
                        y3="3.18068"
                        yFract="0.67601851"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="O"
                        id="a41"
                        x3="8.46659"
                        xFract="0.74375492"
                        y3="1.62096"
                        yFract="0.3445172"
                        z3="14.66091"
                        zFract="0.45952649"/>
                  <atom elementType="O"
                        id="a42"
                        x3="2.71754"
                        xFract="0.07941334"
                        y3="2.39419"
                        yFract="0.50885872"
                        z3="7.24508"
                        zFract="0.22708728"/>
                  <atom elementType="O"
                        id="a43"
                        x3="0.63448"
                        xFract="0.05125812"
                        y3="0.17415"
                        yFract="0.03701367"
                        z3="12.22411"
                        zFract="0.38314827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
               </bondArray>
               <formula concise="Cu30O13">
                  <atomArray count="30 13" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2114.372200000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/30Cu.13O">
                  <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/rA:43CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O3OO1O4O4O3O4O3O4O3O3O1/rB:;;s3;s4;;;;;;;;s4s12;;s9s12s14;s10s14;;;;;;;;;;;;;;;s1;s8s11s13;s3s25;s27;s4s6s9s15;s1s19s20s28;s17s23s27;s2s10s17s18;s2s7s29;s22s24s25s26;s12s14s15;s19s21s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
