<?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">2022-08-03T23:08:23.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.66054403"
                        xFract="0.05437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.21615916"
                        xFract="0.42937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.69762078"
                        xFract="0.30437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.25323591"
                        xFract="0.67937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.77177429"
                        xFract="0.80437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.29031266"
                        xFract="0.92937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.25323591"
                        xFract="0.67937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.66054403"
                        xFract="0.05437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.73469753"
                        xFract="0.55437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.73469753"
                        xFract="0.55437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.77177429"
                        xFract="0.80437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.25323591"
                        xFract="0.67937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.29031266"
                        xFract="0.92937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.73469753"
                        xFract="0.55437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.66054403"
                        xFract="0.05437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.25323591"
                        xFract="0.67937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.29031266"
                        xFract="0.92937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.77177429"
                        xFract="0.80437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.25323591"
                        xFract="0.67937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.29031266"
                        xFract="0.92937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.77177429"
                        xFract="0.80437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.29031266"
                        xFract="0.92937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.25323591"
                        xFract="0.67937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.77177429"
                        xFract="0.80437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.1790824"
                        xFract="0.17937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.73469753"
                        xFract="0.55437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.69762078"
                        xFract="0.30437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.1790824"
                        xFract="0.17937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1790824"
                        xFract="0.17937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.21615916"
                        xFract="0.42937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.69762078"
                        xFract="0.30437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.1790824"
                        xFract="0.17937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.21615916"
                        xFract="0.42937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.69762078"
                        xFract="0.30437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.21615916"
                        xFract="0.42937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.21615916"
                        xFract="0.42937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.73469753"
                        xFract="0.55437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.1790824"
                        xFract="0.17937334"
                        y3="4.181312"
                        yFract="0.48675656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.77177429"
                        xFract="0.80437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.29031266"
                        xFract="0.92937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.66054403"
                        xFract="0.05437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.69762078"
                        xFract="0.30437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.1790824"
                        xFract="0.17937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.21615916"
                        xFract="0.42937334"
                        y3="8.47638713"
                        yFract="0.98675656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.66054403"
                        xFract="0.05437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.73469753"
                        xFract="0.55437334"
                        y3="6.32884956"
                        yFract="0.73675656"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.69762078"
                        xFract="0.30437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.66054403"
                        xFract="0.05437334"
                        y3="2.03377443"
                        yFract="0.23675656"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="O"
                        id="a49"
                        x3="9.77177429"
                        xFract="0.80437334"
                        y3="5.25508078"
                        yFract="0.61175656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a50"
                        x3="6.73469753"
                        xFract="0.55437334"
                        y3="7.40261835"
                        yFract="0.86175656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a51"
                        x3="6.73469753"
                        xFract="0.55437334"
                        y3="0.96000564"
                        yFract="0.11175656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a52"
                        x3="0.66054403"
                        xFract="0.05437334"
                        y3="5.25508078"
                        yFract="0.61175656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a53"
                        x3="3.69762078"
                        xFract="0.30437334"
                        y3="3.10754321"
                        yFract="0.36175656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a54"
                        x3="0.66054403"
                        xFract="0.05437334"
                        y3="0.96000564"
                        yFract="0.11175656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a55"
                        x3="0.66054403"
                        xFract="0.05437334"
                        y3="3.10754321"
                        yFract="0.36175656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a56"
                        x3="3.69762078"
                        xFract="0.30437334"
                        y3="0.96000564"
                        yFract="0.11175656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a57"
                        x3="3.69762078"
                        xFract="0.30437334"
                        y3="3.10754321"
                        yFract="0.36175656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a58"
                        x3="3.69762078"
                        xFract="0.30437334"
                        y3="7.40261835"
                        yFract="0.86175656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a59"
                        x3="0.66054403"
                        xFract="0.05437334"
                        y3="5.25508078"
                        yFract="0.61175656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a60"
                        x3="0.66054403"
                        xFract="0.05437334"
                        y3="7.40261835"
                        yFract="0.86175656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a61"
                        x3="9.77177429"
                        xFract="0.80437334"
                        y3="3.10754321"
                        yFract="0.36175656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a62"
                        x3="6.73469753"
                        xFract="0.55437334"
                        y3="0.96000564"
                        yFract="0.11175656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a63"
                        x3="6.73469753"
                        xFract="0.55437334"
                        y3="3.10754321"
                        yFract="0.36175656"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a64"
                        x3="9.77177429"
                        xFract="0.80437334"
                        y3="3.10754321"
                        yFract="0.36175656"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a65"
                        x3="6.73469753"
                        xFract="0.55437334"
                        y3="5.25508078"
                        yFract="0.61175656"
                        z3="8.07415357"
                        zFract="0.32831516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a1 a55" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a8 a60" order="S"/>
                  <bond atomRefs2="a9 a65" order="S"/>
                  <bond atomRefs2="a10 a62" order="S"/>
                  <bond atomRefs2="a10 a63" order="S"/>
                  <bond atomRefs2="a11 a61" order="S"/>
                  <bond atomRefs2="a12 a65" order="S"/>
                  <bond atomRefs2="a12 a61" order="S"/>
                  <bond atomRefs2="a13 a61" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a15 a55" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a63" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a20 a64" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a63" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a41 a60" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a58" order="S"/>
                  <bond atomRefs2="a44 a58" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
               </bondArray>
               <formula concise="Cu48O17">
                  <atomArray count="48 17" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3322.197800000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.17O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65/rA:65CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4OO3O4O1O3OO3O4OO3O4O1O4O3O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s5s16s17s39;s7s26s35s46;s14s37;s8s38s45;s34s36s38s47;s1;s1s15s29;s31s34;s31s32s33;s3s42s43s44;s32s41;s8s28s41;s11s12s13s21;s10;s10s16s30s37;s18s19s20;s9s12s36s46;/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">630.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">48 17</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">3 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="7">1 2 3 4 5 6 7</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-267.64650643</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-267.64363292</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-267.64506968</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2968</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2915174E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.66054"
                        xFract="0.05437301"
                        y3="2.03377"
                        yFract="0.23675604"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.21616"
                        xFract="0.42937341"
                        y3="8.47639"
                        yFract="0.98675689"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.72834"
                        xFract="0.30690202"
                        y3="6.13959"
                        yFract="0.7147244"
                        z3="5.9219"
                        zFract="0.24079918"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.25324"
                        xFract="0.67937368"
                        y3="8.47639"
                        yFract="0.98675689"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.77177"
                        xFract="0.80437299"
                        y3="6.32885"
                        yFract="0.73675661"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.94219"
                        xFract="0.90071728"
                        y3="0.05044"
                        yFract="0.00587184"
                        z3="4.42282"
                        zFract="0.17984286"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.54887"
                        xFract="0.70370875"
                        y3="0.01627"
                        yFract="0.00189403"
                        z3="4.41217"
                        zFract="0.1794098"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.53371"
                        xFract="0.04393287"
                        y3="6.33782"
                        yFract="0.73780083"
                        z3="6.27439"
                        zFract="0.2551323"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.6398"
                        xFract="0.62887775"
                        y3="7.0789"
                        yFract="0.82407173"
                        z3="8.14616"
                        zFract="0.33124312"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.7347"
                        xFract="0.55437354"
                        y3="2.03377"
                        yFract="0.23675604"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.99594"
                        xFract="0.82282576"
                        y3="1.4247"
                        yFract="0.16585274"
                        z3="8.60154"
                        zFract="0.34976"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.30895"
                        xFract="0.6839595"
                        y3="4.2252"
                        yFract="0.49186567"
                        z3="7.79263"
                        zFract="0.31686771"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.27245"
                        xFract="0.92790296"
                        y3="4.20393"
                        yFract="0.48938958"
                        z3="7.75627"
                        zFract="0.31538922"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.03705"
                        xFract="0.57926178"
                        y3="2.30216"
                        yFract="0.26799997"
                        z3="8.53934"
                        zFract="0.3472308"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.71661"
                        xFract="0.05898847"
                        y3="1.94131"
                        yFract="0.22599255"
                        z3="6.48124"
                        zFract="0.26354333"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.16795"
                        xFract="0.67235295"
                        y3="4.14867"
                        yFract="0.48295663"
                        z3="4.79494"
                        zFract="0.19497418"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.35175"
                        xFract="0.93443062"
                        y3="4.10735"
                        yFract="0.47814647"
                        z3="4.90977"
                        zFract="0.19964346"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.77177"
                        xFract="0.80437299"
                        y3="2.03377"
                        yFract="0.23675604"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.25324"
                        xFract="0.67937368"
                        y3="4.18131"
                        yFract="0.48675633"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.29031"
                        xFract="0.92937312"
                        y3="4.18131"
                        yFract="0.48675633"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="10.05483"
                        xFract="0.82767335"
                        y3="2.01767"
                        yFract="0.2348818"
                        z3="5.93787"
                        zFract="0.24144856"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.22309"
                        xFract="0.92383984"
                        y3="8.52297"
                        yFract="0.99217938"
                        z3="6.85159"
                        zFract="0.27860269"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.71491"
                        xFract="0.7173765"
                        y3="0.16499"
                        yFract="0.01920688"
                        z3="6.83445"
                        zFract="0.27790573"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.93611"
                        xFract="0.8179008"
                        y3="7.64143"
                        yFract="0.8895572"
                        z3="8.70733"
                        zFract="0.35406169"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.17908"
                        xFract="0.17937314"
                        y3="8.47639"
                        yFract="0.98675689"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.7347"
                        xFract="0.55437354"
                        y3="6.32885"
                        yFract="0.73675661"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.69762"
                        xFract="0.30437328"
                        y3="6.32885"
                        yFract="0.73675661"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.13105"
                        xFract="0.1754195"
                        y3="8.46249"
                        yFract="0.98513876"
                        z3="4.66028"
                        zFract="0.18949857"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.47254"
                        xFract="0.20352959"
                        y3="4.38827"
                        yFract="0.51084904"
                        z3="4.71688"
                        zFract="0.19180007"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.01908"
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                        y3="4.4754"
                        yFract="0.52099205"
                        z3="4.61286"
                        zFract="0.18757036"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.69762"
                        xFract="0.30437328"
                        y3="2.03377"
                        yFract="0.23675604"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.17908"
                        xFract="0.17937314"
                        y3="4.18131"
                        yFract="0.48675633"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.21616"
                        xFract="0.42937341"
                        y3="4.18131"
                        yFract="0.48675633"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.8229"
                        xFract="0.31468582"
                        y3="2.33104"
                        yFract="0.27136196"
                        z3="6.23747"
                        zFract="0.25363104"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.23631"
                        xFract="0.43103208"
                        y3="8.47022"
                        yFract="0.98603863"
                        z3="4.69717"
                        zFract="0.19099861"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.34417"
                        xFract="0.43991068"
                        y3="4.14214"
                        yFract="0.48219645"
                        z3="8.01392"
                        zFract="0.32586591"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.6778"
                        xFract="0.54968976"
                        y3="1.73847"
                        yFract="0.20237946"
                        z3="6.18526"
                        zFract="0.25150805"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.25384"
                        xFract="0.18552709"
                        y3="4.35567"
                        yFract="0.50705399"
                        z3="7.7271"
                        zFract="0.3142031"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.5569"
                        xFract="0.78668575"
                        y3="6.4420"
                        yFract="0.74992867"
                        z3="6.50818"
                        zFract="0.26463878"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.29031"
                        xFract="0.92937312"
                        y3="8.47639"
                        yFract="0.98675689"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.66054"
                        xFract="0.05437301"
                        y3="6.32885"
                        yFract="0.73675661"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.94795"
                        xFract="0.32497944"
                        y3="6.02896"
                        yFract="0.7018457"
                        z3="8.47595"
                        zFract="0.3446532"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="1.81971"
                        xFract="0.14979124"
                        y3="-0.19392"
                        yFract="-0.02257469"
                        z3="7.30357"
                        zFract="0.29698132"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.15898"
                        xFract="0.42466658"
                        y3="8.37232"
                        yFract="0.97464186"
                        z3="7.49529"
                        zFract="0.30477713"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.1016"
                        xFract="0.00836331"
                        y3="7.01125"
                        yFract="0.81619643"
                        z3="8.66198"
                        zFract="0.35221764"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.55882"
                        xFract="0.53989581"
                        y3="6.12946"
                        yFract="0.71354514"
                        z3="6.1236"
                        zFract="0.2490008"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="2.34705"
                        xFract="0.19319976"
                        y3="1.8850"
                        yFract="0.21943737"
                        z3="8.32007"
                        zFract="0.33831473"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.18812"
                        xFract="0.01548529"
                        y3="0.83768"
                        yFract="0.09751634"
                        z3="8.79851"
                        zFract="0.35776929"/>
                  <atom elementType="O"
                        id="a49"
                        x3="9.76765"
                        xFract="0.80403385"
                        y3="5.14466"
                        yFract="0.59890221"
                        z3="5.04994"
                        zFract="0.20534312"/>
                  <atom elementType="O"
                        id="a50"
                        x3="6.89352"
                        xFract="0.56744697"
                        y3="7.60033"
                        yFract="0.88477265"
                        z3="4.93382"
                        zFract="0.20062139"/>
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                        id="a51"
                        x3="6.83365"
                        xFract="0.56251871"
                        y3="0.56916"
                        yFract="0.06625728"
                        z3="7.75879"
                        zFract="0.31549169"/>
                  <atom elementType="O"
                        id="a52"
                        x3="0.63174"
                        xFract="0.05200231"
                        y3="5.29382"
                        yFract="0.61626629"
                        z3="7.87603"
                        zFract="0.32025896"/>
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                        id="a53"
                        x3="3.74964"
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                        y3="3.19895"
                        yFract="0.37239744"
                        z3="7.95745"
                        zFract="0.3235697"/>
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                        y3="0.96001"
                        yFract="0.11175707"
                        z3="2.0000"
                        zFract="0.08132497"/>
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                        x3="0.86424"
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                        y3="3.20297"
                        yFract="0.37286542"
                        z3="4.99822"
                        zFract="0.20324005"/>
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                        id="a56"
                        x3="3.67944"
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                        y3="0.91414"
                        yFract="0.10641723"
                        z3="4.98931"
                        zFract="0.20287775"/>
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                        id="a57"
                        x3="3.69762"
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                        y3="3.10754"
                        yFract="0.36175619"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a58"
                        x3="3.52754"
                        xFract="0.29037297"
                        y3="7.50861"
                        yFract="0.8740953"
                        z3="7.37906"
                        zFract="0.30005093"/>
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                        id="a59"
                        x3="0.66054"
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                        y3="5.25508"
                        yFract="0.61175647"
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                        id="a60"
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                        yFract="0.88239434"
                        z3="4.87267"
                        zFract="0.19813488"/>
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                        id="a61"
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                        yFract="0.36054084"
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                        zFract="0.31366717"/>
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                        id="a62"
                        x3="6.7347"
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                        y3="0.96001"
                        yFract="0.11175707"
                        z3="2.0000"
                        zFract="0.08132497"/>
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                        id="a63"
                        x3="6.54368"
                        xFract="0.53864954"
                        y3="3.19096"
                        yFract="0.37146731"
                        z3="4.98183"
                        zFract="0.20257359"/>
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                        id="a64"
                        x3="9.77177"
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                        y3="3.10754"
                        yFract="0.36175619"
                        z3="2.0000"
                        zFract="0.08132497"/>
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                        id="a65"
                        x3="6.7688"
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                        y3="5.30733"
                        yFract="0.61783902"
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                        zFract="0.32088476"/>
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               <bondArray>
                  <bond atomRefs2="a1 a55" order="S"/>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a8 a60" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a65" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a63" order="S"/>
                  <bond atomRefs2="a10 a62" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a61" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a65" order="S"/>
                  <bond atomRefs2="a12 a61" order="S"/>
                  <bond atomRefs2="a13 a61" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a55" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a63" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a20 a64" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a63" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a41 a60" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a58" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
               </bondArray>
               <formula concise="Cu48O17">
                  <atomArray count="48 17" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3322.197800000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.17O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65/rA:65CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O3O3O3O4O1O3OO3O3OO3O4O1O4O3O4/rB:;;;;;s6;;;;;;;s12;;;;s6s7;;;s6s17s18;;s7s11s21;s9s22;;;s3;s25;s3s27;s3s27s29;;;s30;;;s14;s10s14s23;;s9s22s24;;;s3s36s38;s15;;s8;s9s26;s15s34s38s43;s15s43s47;s5s16s17s39;s26s35s46;s14s23s37;s8s38s45;s34s36s38s47;s1;s1s15s29;s31s34;s31s32s33;s3s42s44;s32s41;s8s28s41;s11s12s13s21;s10;s10s16s30s37;s18s19s20;s9s12s36s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
