<?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">2022-08-03T22:13:25.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.52604217"
                        xFract="0.08677242"
                        y3="0.84834759"
                        yFract="0.09015347"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.28849015"
                        xFract="0.08677242"
                        y3="7.9058762"
                        yFract="0.84015347"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.36767416"
                        xFract="0.08677242"
                        y3="5.55336667"
                        yFract="0.59015347"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.16971408"
                        xFract="0.42010575"
                        y3="7.51379125"
                        yFract="0.7984868"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.24889809"
                        xFract="0.42010575"
                        y3="5.16128171"
                        yFract="0.5484868"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.20930609"
                        xFract="0.42010575"
                        y3="6.33753648"
                        yFract="0.6734868"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.32808215"
                        xFract="0.08677242"
                        y3="6.72962144"
                        yFract="0.71515347"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.13012208"
                        xFract="0.42010575"
                        y3="8.69004602"
                        yFract="0.9234868"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.24889815"
                        xFract="0.08677242"
                        y3="9.08213097"
                        yFract="0.96515347"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.36767416"
                        xFract="0.08677242"
                        y3="5.55336667"
                        yFract="0.59015347"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.09053019"
                        xFract="0.75343909"
                        y3="5.94545162"
                        yFract="0.63182014"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.05093819"
                        xFract="0.75343909"
                        y3="7.12170639"
                        yFract="0.75682014"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="7.28849015"
                        xFract="0.08677242"
                        y3="7.9058762"
                        yFract="0.84015347"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.1301222"
                        xFract="0.75343909"
                        y3="4.76919685"
                        yFract="0.50682014"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.24889809"
                        xFract="0.42010575"
                        y3="5.16128171"
                        yFract="0.5484868"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.05093819"
                        xFract="0.75343909"
                        y3="7.12170639"
                        yFract="0.75682014"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.16971408"
                        xFract="0.42010575"
                        y3="7.51379125"
                        yFract="0.7984868"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.01134619"
                        xFract="0.75343909"
                        y3="8.29796116"
                        yFract="0.88182014"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.09053019"
                        xFract="0.75343909"
                        y3="5.94545162"
                        yFract="0.63182014"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.1301222"
                        xFract="0.75343909"
                        y3="4.76919685"
                        yFract="0.50682014"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.32808215"
                        xFract="0.08677242"
                        y3="6.72962144"
                        yFract="0.71515347"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.24889809"
                        xFract="0.42010575"
                        y3="5.16128171"
                        yFract="0.5484868"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.36767416"
                        xFract="0.08677242"
                        y3="5.55336667"
                        yFract="0.59015347"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.13012208"
                        xFract="0.42010575"
                        y3="8.69004602"
                        yFract="0.9234868"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.1301222"
                        xFract="0.75343909"
                        y3="4.76919685"
                        yFract="0.50682014"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.24889815"
                        xFract="0.08677242"
                        y3="9.08213097"
                        yFract="0.96515347"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.20930609"
                        xFract="0.42010575"
                        y3="6.33753648"
                        yFract="0.6734868"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.16971408"
                        xFract="0.42010575"
                        y3="7.51379125"
                        yFract="0.7984868"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.01134619"
                        xFract="0.75343909"
                        y3="8.29796116"
                        yFract="0.88182014"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.05093819"
                        xFract="0.75343909"
                        y3="7.12170639"
                        yFract="0.75682014"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.28849015"
                        xFract="0.08677242"
                        y3="7.9058762"
                        yFract="0.84015347"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="1.52604217"
                        xFract="0.08677242"
                        y3="0.84834759"
                        yFract="0.09015347"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.1697142"
                        xFract="0.75343909"
                        y3="3.59294208"
                        yFract="0.38182014"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.24889821"
                        xFract="0.75343909"
                        y3="1.24043255"
                        yFract="0.13182014"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="7.28849021"
                        xFract="0.75343909"
                        y3="0.06417778"
                        yFract="0.00682014"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.48645017"
                        xFract="0.08677242"
                        y3="2.02460236"
                        yFract="0.21515347"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.4072661"
                        xFract="0.42010575"
                        y3="0.45626264"
                        yFract="0.0484868"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.4072661"
                        xFract="0.42010575"
                        y3="0.45626264"
                        yFract="0.0484868"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.28849009"
                        xFract="0.42010575"
                        y3="3.98502694"
                        yFract="0.4234868"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="7.28849021"
                        xFract="0.75343909"
                        y3="0.06417778"
                        yFract="0.00682014"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.40726616"
                        xFract="0.08677242"
                        y3="4.3771119"
                        yFract="0.46515347"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="5.3676741"
                        xFract="0.42010575"
                        y3="1.63251741"
                        yFract="0.1734868"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.3280821"
                        xFract="0.42010575"
                        y3="2.80877218"
                        yFract="0.2984868"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.2093062"
                        xFract="0.75343909"
                        y3="2.41668732"
                        yFract="0.25682014"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="6.3280821"
                        xFract="0.42010575"
                        y3="2.80877218"
                        yFract="0.2984868"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="3.44685816"
                        xFract="0.08677242"
                        y3="3.20085713"
                        yFract="0.34015347"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.28849021"
                        xFract="0.75343909"
                        y3="0.06417778"
                        yFract="0.00682014"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="3.44685816"
                        xFract="0.08677242"
                        y3="3.20085713"
                        yFract="0.34015347"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="9.2093062"
                        xFract="0.75343909"
                        y3="2.41668732"
                        yFract="0.25682014"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="8.24889821"
                        xFract="0.75343909"
                        y3="1.24043255"
                        yFract="0.13182014"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="1.52604217"
                        xFract="0.08677242"
                        y3="0.84834759"
                        yFract="0.09015347"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="4.40726616"
                        xFract="0.08677242"
                        y3="4.3771119"
                        yFract="0.46515347"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="7.28849009"
                        xFract="0.42010575"
                        y3="3.98502694"
                        yFract="0.4234868"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.1697142"
                        xFract="0.75343909"
                        y3="3.59294208"
                        yFract="0.38182014"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="2.48645017"
                        xFract="0.08677242"
                        y3="2.02460236"
                        yFract="0.21515347"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="5.3676741"
                        xFract="0.42010575"
                        y3="1.63251741"
                        yFract="0.1734868"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="4.4072661"
                        xFract="0.42010575"
                        y3="0.45626264"
                        yFract="0.0484868"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="6.3280821"
                        xFract="0.42010575"
                        y3="2.80877218"
                        yFract="0.2984868"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="3.44685816"
                        xFract="0.08677242"
                        y3="3.20085713"
                        yFract="0.34015347"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="9.2093062"
                        xFract="0.75343909"
                        y3="2.41668732"
                        yFract="0.25682014"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a61"
                        x3="12.57073413"
                        xFract="0.83677242"
                        y3="5.55336667"
                        yFract="0.59015347"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="O"
                        id="a62"
                        x3="11.61032608"
                        xFract="0.67010575"
                        y3="6.33753648"
                        yFract="0.6734868"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="O"
                        id="a63"
                        x3="2.96665411"
                        xFract="0.17010575"
                        y3="1.63251741"
                        yFract="0.1734868"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="O"
                        id="a64"
                        x3="8.72910215"
                        xFract="0.83677242"
                        y3="0.84834759"
                        yFract="0.09015347"
                        z3="4.63018548"
                        zFract="0.14512693"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a4 a62" order="S"/>
                  <bond atomRefs2="a12 a62" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a19 a62" order="S"/>
                  <bond atomRefs2="a20 a62" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a37 a63" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a44 a64" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
               </bondArray>
               <formula concise="Cu60O4">
                  <atomArray count="60 4" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3876.7575999999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.4O">
                  <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/rA:64CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3O4O4O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s19s25s30;s4s12s19s20;s1s36s37s46;s34s40s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.3000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">684.0000</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 4</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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0.064762 -0.017610 -0.323875</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">-211.19042241</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-211.18079901</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-211.18561071</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2373</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5558590E+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="1.52604"
                        xFract="0.08677199"
                        y3="0.84835"
                        yFract="0.09015373"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.08029"
                        xFract="0.07755538"
                        y3="7.7593"
                        yFract="0.82457689"
                        z3="7.2724"
                        zFract="0.22794359"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.36767"
                        xFract="0.0867717"
                        y3="5.55337"
                        yFract="0.59015382"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.07789"
                        xFract="0.39899299"
                        y3="7.64967"
                        yFract="0.81292657"
                        z3="8.04611"
                        zFract="0.25219449"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.30462"
                        xFract="0.4442023"
                        y3="4.94609"
                        yFract="0.52561849"
                        z3="7.96737"
                        zFract="0.24972649"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.89232"
                        xFract="0.37153459"
                        y3="6.52063"
                        yFract="0.69294406"
                        z3="10.13333"
                        zFract="0.31761559"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.3986"
                        xFract="0.1024015"
                        y3="6.63215"
                        yFract="0.70479523"
                        z3="9.40393"
                        zFract="0.29475353"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.87158"
                        xFract="0.36919313"
                        y3="8.97226"
                        yFract="0.95347754"
                        z3="10.11204"
                        zFract="0.31694828"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.28089"
                        xFract="0.09222216"
                        y3="9.05721"
                        yFract="0.96250513"
                        z3="9.23359"
                        zFract="0.28941445"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.39717"
                        xFract="0.08094898"
                        y3="5.65799"
                        yFract="0.60127174"
                        z3="11.47343"
                        zFract="0.35961922"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.48677"
                        xFract="0.8215684"
                        y3="5.62937"
                        yFract="0.59823031"
                        z3="11.0374"
                        zFract="0.34595244"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.16871"
                        xFract="0.76212486"
                        y3="7.16378"
                        yFract="0.76129128"
                        z3="8.85727"
                        zFract="0.2776192"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="7.18299"
                        xFract="0.06636659"
                        y3="8.01669"
                        yFract="0.8519296"
                        z3="11.58112"
                        zFract="0.36299461"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="10.84008"
                        xFract="0.71205428"
                        y3="4.90076"
                        yFract="0.52080129"
                        z3="12.64233"
                        zFract="0.39625681"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.28847"
                        xFract="0.44145718"
                        y3="4.9586"
                        yFract="0.52694792"
                        z3="12.12658"
                        zFract="0.38009132"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="12.8812"
                        xFract="0.71422568"
                        y3="7.37507"
                        yFract="0.78374496"
                        z3="12.63998"
                        zFract="0.39618316"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.31994"
                        xFract="0.4453256"
                        y3="7.40113"
                        yFract="0.78651435"
                        z3="11.9554"
                        zFract="0.37472592"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.39058"
                        xFract="0.80745594"
                        y3="8.12705"
                        yFract="0.8636575"
                        z3="10.85084"
                        zFract="0.34010497"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.09053"
                        xFract="0.75343921"
                        y3="5.94545"
                        yFract="0.63181997"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.03997"
                        xFract="0.76402297"
                        y3="4.53429"
                        yFract="0.48185671"
                        z3="8.95704"
                        zFract="0.28074636"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.32808"
                        xFract="0.08677232"
                        y3="6.72962"
                        yFract="0.71515332"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.2489"
                        xFract="0.42010609"
                        y3="5.16128"
                        yFract="0.54848662"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.73697"
                        xFract="0.13783618"
                        y3="5.40502"
                        yFract="0.57438874"
                        z3="7.16821"
                        zFract="0.22467789"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.13012"
                        xFract="0.42010519"
                        y3="8.69005"
                        yFract="0.92348722"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.13012"
                        xFract="0.75343859"
                        y3="4.7692"
                        yFract="0.50682047"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.2489"
                        xFract="0.0867727"
                        y3="9.08213"
                        yFract="0.96515337"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.20931"
                        xFract="0.42010586"
                        y3="6.33754"
                        yFract="0.67348717"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.16971"
                        xFract="0.42010543"
                        y3="7.51379"
                        yFract="0.79848667"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.01135"
                        xFract="0.75343959"
                        y3="8.29796"
                        yFract="0.88182002"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.05094"
                        xFract="0.75343897"
                        y3="7.12171"
                        yFract="0.75682052"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.28849"
                        xFract="0.08677208"
                        y3="7.90588"
                        yFract="0.84015387"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="1.70373"
                        xFract="0.08992989"
                        y3="1.02883"
                        yFract="0.10933324"
                        z3="7.21746"
                        zFract="0.22622157"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.42408"
                        xFract="0.8096493"
                        y3="3.2433"
                        yFract="0.34466385"
                        z3="10.84031"
                        zFract="0.33977492"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.2489"
                        xFract="0.75343949"
                        y3="1.24043"
                        yFract="0.13181987"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="7.32572"
                        xFract="0.74561296"
                        y3="0.20183"
                        yFract="0.02144837"
                        z3="8.68199"
                        zFract="0.27212529"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.48645"
                        xFract="0.0867726"
                        y3="2.0246"
                        yFract="0.21515322"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.40727"
                        xFract="0.42010638"
                        y3="0.45626"
                        yFract="0.04848652"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.6147"
                        xFract="0.44213807"
                        y3="0.45116"
                        yFract="0.04794455"
                        z3="12.10399"
                        zFract="0.37938327"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.28849"
                        xFract="0.42010548"
                        y3="3.98503"
                        yFract="0.42348712"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="7.28849"
                        xFract="0.75343888"
                        y3="0.06418"
                        yFract="0.00682038"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.40727"
                        xFract="0.08677298"
                        y3="4.37711"
                        yFract="0.46515327"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="5.36767"
                        xFract="0.4201051"
                        y3="1.63252"
                        yFract="0.17348708"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.32808"
                        xFract="0.42010572"
                        y3="2.80877"
                        yFract="0.29848657"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.20931"
                        xFract="0.75343926"
                        y3="2.41669"
                        yFract="0.25682043"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="6.40262"
                        xFract="0.43407314"
                        y3="2.73577"
                        yFract="0.2907289"
                        z3="11.98573"
                        zFract="0.37567657"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="3.44686"
                        xFract="0.08677237"
                        y3="3.20086"
                        yFract="0.34015378"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.16251"
                        xFract="0.71873778"
                        y3="0.31806"
                        yFract="0.03380008"
                        z3="12.73969"
                        zFract="0.39930843"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="3.35575"
                        xFract="0.08124495"
                        y3="3.15429"
                        yFract="0.3352048"
                        z3="11.50083"
                        zFract="0.36047803"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="9.04377"
                        xFract="0.73670868"
                        y3="2.41074"
                        yFract="0.25618812"
                        z3="8.7091"
                        zFract="0.27297501"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="8.50693"
                        xFract="0.79868232"
                        y3="1.02428"
                        yFract="0.10884972"
                        z3="11.04437"
                        zFract="0.34617091"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="1.3879"
                        xFract="0.06614157"
                        y3="0.92183"
                        yFract="0.09796241"
                        z3="11.60927"
                        zFract="0.36387694"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="4.67755"
                        xFract="0.13305412"
                        y3="4.16375"
                        yFract="0.44247961"
                        z3="9.45509"
                        zFract="0.29635707"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="7.19747"
                        xFract="0.39733692"
                        y3="4.14137"
                        yFract="0.4401013"
                        z3="10.13166"
                        zFract="0.31756324"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.16971"
                        xFract="0.75343883"
                        y3="3.59294"
                        yFract="0.38181992"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="2.59332"
                        xFract="0.10281492"
                        y3="1.96679"
                        yFract="0.20900978"
                        z3="9.37305"
                        zFract="0.29378563"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="5.17418"
                        xFract="0.3955793"
                        y3="1.68403"
                        yFract="0.17896102"
                        z3="10.07023"
                        zFract="0.3156378"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="4.55921"
                        xFract="0.4329852"
                        y3="0.49086"
                        yFract="0.05216344"
                        z3="7.96375"
                        zFract="0.24961302"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="6.3958"
                        xFract="0.43085421"
                        y3="2.76528"
                        yFract="0.29386491"
                        z3="7.95368"
                        zFract="0.24929739"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="3.64824"
                        xFract="0.13709727"
                        y3="2.85555"
                        yFract="0.30345786"
                        z3="7.06775"
                        zFract="0.22152911"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="8.92541"
                        xFract="0.71687957"
                        y3="2.49902"
                        yFract="0.26556959"
                        z3="12.7349"
                        zFract="0.3991583"/>
                  <atom elementType="O"
                        id="a61"
                        x3="12.57073"
                        xFract="0.83677171"
                        y3="5.55337"
                        yFract="0.59015382"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="O"
                        id="a62"
                        x3="11.70263"
                        xFract="0.67119184"
                        y3="6.43781"
                        yFract="0.68414282"
                        z3="8.07777"
                        zFract="0.25318683"/>
                  <atom elementType="O"
                        id="a63"
                        x3="2.96665"
                        xFract="0.1701051"
                        y3="1.63252"
                        yFract="0.17348708"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="O"
                        id="a64"
                        x3="8.7291"
                        xFract="0.83677199"
                        y3="0.84835"
                        yFract="0.09015373"
                        z3="4.63019"
                        zFract="0.14512707"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a62" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a62" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a19 a62" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a37 a63" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a44 a64" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <formula concise="Cu60O4">
                  <atomArray count="60 4" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3876.7575999999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.4O">
                  <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/rA:64CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3O3O4O3/rB:;;;;s4;s2s6;s4;s2s4;s7;;;;s11;s6s14;s11;s6s8s14s16;s12s16;;;;;s7;;;;;;;;;;s14s20;;s34;;;;s23;;;;;;;;s38s45;;s33;s47;;s10s48;s5s15s45s52;;s32s48;s38s45s52s55;s56;s52s56;s32s42s55s57;s15s33s45s50;s19s25s30;s4s12s19;s1s36s37s46;s34s40s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
