<?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">2022-08-03T19:41:03.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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="2.04411654"
                        xFract="0.23796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.04411654"
                        xFract="0.23796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.04411654"
                        xFract="0.23796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.48672924"
                        xFract="0.98796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.04411654"
                        xFract="0.23796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.04411654"
                        xFract="0.23796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.04411654"
                        xFract="0.23796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.04411654"
                        xFract="0.23796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.04411654"
                        xFract="0.23796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="2.04411654"
                        yFract="0.23796051"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.33919167"
                        xFract="0.73796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.04411654"
                        xFract="0.23796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.04411654"
                        xFract="0.23796051"
                        y3="6.33919167"
                        yFract="0.73796051"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.04411654"
                        xFract="0.23796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="8.48672924"
                        yFract="0.98796051"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.19165411"
                        xFract="0.48796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.04411654"
                        xFract="0.23796051"
                        y3="4.19165411"
                        yFract="0.48796051"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="O"
                        id="a49"
                        x3="5.26542289"
                        xFract="0.61296051"
                        y3="5.26542289"
                        yFract="0.61296051"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a50"
                        x3="5.26542289"
                        xFract="0.61296051"
                        y3="0.97034776"
                        yFract="0.11296051"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a51"
                        x3="5.26542289"
                        xFract="0.61296051"
                        y3="0.97034776"
                        yFract="0.11296051"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a52"
                        x3="0.97034776"
                        xFract="0.11296051"
                        y3="0.97034776"
                        yFract="0.11296051"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a53"
                        x3="3.11788532"
                        xFract="0.36296051"
                        y3="3.11788532"
                        yFract="0.36296051"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a54"
                        x3="0.97034776"
                        xFract="0.11296051"
                        y3="0.97034776"
                        yFract="0.11296051"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a55"
                        x3="3.11788532"
                        xFract="0.36296051"
                        y3="3.11788532"
                        yFract="0.36296051"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a56"
                        x3="3.11788532"
                        xFract="0.36296051"
                        y3="7.41296046"
                        yFract="0.86296051"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a57"
                        x3="0.97034776"
                        xFract="0.11296051"
                        y3="5.26542289"
                        yFract="0.61296051"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a58"
                        x3="3.11788532"
                        xFract="0.36296051"
                        y3="7.41296046"
                        yFract="0.86296051"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a59"
                        x3="0.97034776"
                        xFract="0.11296051"
                        y3="5.26542289"
                        yFract="0.61296051"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a60"
                        x3="3.11788532"
                        xFract="0.36296051"
                        y3="7.41296046"
                        yFract="0.86296051"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a61"
                        x3="7.41296046"
                        xFract="0.86296051"
                        y3="7.41296046"
                        yFract="0.86296051"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a62"
                        x3="5.26542289"
                        xFract="0.61296051"
                        y3="0.97034776"
                        yFract="0.11296051"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a63"
                        x3="7.41296046"
                        xFract="0.86296051"
                        y3="3.11788532"
                        yFract="0.36296051"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a64"
                        x3="7.41296046"
                        xFract="0.86296051"
                        y3="3.11788532"
                        yFract="0.36296051"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a65"
                        x3="5.26542289"
                        xFract="0.61296051"
                        y3="5.26542289"
                        yFract="0.61296051"
                        z3="10.59015018"
                        zFract="0.36756733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a55" order="S"/>
                  <bond atomRefs2="a1 a57" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a5 a61" order="S"/>
                  <bond atomRefs2="a7 a65" order="S"/>
                  <bond atomRefs2="a10 a64" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a15 a63" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a16 a63" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a20 a64" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a60" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a41 a60" order="S"/>
                  <bond atomRefs2="a42 a56" order="S"/>
                  <bond atomRefs2="a43 a65" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a58" 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:65CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO0O4O1O4O4O1O4OO4O4O1O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s21s31s35s40;s16s38;s20s30;;s29s30s34s37;s33;s1s31s32s33;s42s43s44s45;s1;s3s28s35s46;s2s34;s2s25s27s41;s4s5s26s40;s32;s15s16s17s21;s10s18s19s20;s7s14s37s43;/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">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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-0.006495 0.002782 1.590456 -0.105519 -0.028217 -0.024917 -0.000493 0.000137 -0.010175 -0.246227 0.269109 0.222677 -0.001170 0.027461 -0.011694 -0.000782 -0.005054 1.577883 -0.041235 -0.027285 0.029299 0.228221 -0.214201 0.257627 0.006522 -0.033481 -0.007571</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">-272.32279939</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-272.31096199</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-272.31688069</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2645</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1024731E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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="2.04412"
                        xFract="0.23796091"
                        y3="4.19165"
                        yFract="0.48796003"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.04412"
                        xFract="0.23796091"
                        y3="6.33919"
                        yFract="0.73796032"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.89947"
                        xFract="0.22112186"
                        y3="8.37543"
                        yFract="0.9750039"
                        z3="7.38075"
                        zFract="0.25617414"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.48673"
                        xFract="0.9879606"
                        y3="6.33919"
                        yFract="0.73796032"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.48673"
                        xFract="0.9879606"
                        y3="8.48673"
                        yFract="0.9879606"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.36042"
                        xFract="0.97325655"
                        y3="6.54985"
                        yFract="0.76248375"
                        z3="7.40217"
                        zFract="0.25691759"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.57098"
                        xFract="0.76494355"
                        y3="6.52305"
                        yFract="0.7593639"
                        z3="9.0656"
                        zFract="0.31465261"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.51983"
                        xFract="0.99181385"
                        y3="8.36587"
                        yFract="0.973891"
                        z3="9.18705"
                        zFract="0.31886795"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.54999"
                        xFract="0.76250005"
                        y3="8.42508"
                        yFract="0.98078377"
                        z3="10.75456"
                        zFract="0.37327373"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.33919"
                        xFract="0.73796032"
                        y3="4.19165"
                        yFract="0.48796003"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.36672"
                        xFract="0.97398995"
                        y3="4.02814"
                        yFract="0.46892544"
                        z3="11.97934"
                        zFract="0.41578391"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-0.05022"
                        xFract="-0.00584623"
                        y3="1.71574"
                        yFract="0.19973341"
                        z3="10.85764"
                        zFract="0.37685148"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.63923"
                        xFract="0.77288869"
                        y3="2.06331"
                        yFract="0.24019487"
                        z3="12.37566"
                        zFract="0.42953955"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.98692"
                        xFract="0.69695172"
                        y3="4.25343"
                        yFract="0.49515199"
                        z3="11.42135"
                        zFract="0.39641696"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-0.17566"
                        xFract="-0.020449"
                        y3="4.64975"
                        yFract="0.54128855"
                        z3="9.41171"
                        zFract="0.32666554"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.37061"
                        xFract="0.74161799"
                        y3="2.09898"
                        yFract="0.2443473"
                        z3="9.32233"
                        zFract="0.3235633"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.55897"
                        xFract="0.99637023"
                        y3="1.96243"
                        yFract="0.22845118"
                        z3="7.50675"
                        zFract="0.2605474"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.48673"
                        xFract="0.9879606"
                        y3="4.19165"
                        yFract="0.48796003"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.48673"
                        xFract="0.9879606"
                        y3="2.04412"
                        yFract="0.23796091"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.33919"
                        xFract="0.73796032"
                        y3="2.04412"
                        yFract="0.23796091"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.47313"
                        xFract="0.75355259"
                        y3="4.17697"
                        yFract="0.4862511"
                        z3="7.30206"
                        zFract="0.25344293"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.50397"
                        xFract="0.75714275"
                        y3="6.54195"
                        yFract="0.76156409"
                        z3="12.48116"
                        zFract="0.43320128"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.3873"
                        xFract="0.97638571"
                        y3="6.48929"
                        yFract="0.75543382"
                        z3="11.0120"
                        zFract="0.38220907"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.14642"
                        xFract="0.94834429"
                        y3="8.49918"
                        yFract="0.98940993"
                        z3="12.48499"
                        zFract="0.43333422"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.19165"
                        xFract="0.48796003"
                        y3="6.33919"
                        yFract="0.73796032"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.33919"
                        xFract="0.73796032"
                        y3="8.48673"
                        yFract="0.9879606"
                        z3="3.07377"
                        zFract="0.10668569"/>
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                        id="a27"
                        x3="4.19165"
                        xFract="0.48796003"
                        y3="8.48673"
                        yFract="0.9879606"
                        z3="5.22131"
                        zFract="0.1812234"/>
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                        id="a28"
                        x3="1.59458"
                        xFract="0.18562888"
                        y3="6.33658"
                        yFract="0.73765648"
                        z3="9.39715"
                        zFract="0.32616018"/>
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                        y3="1.77176"
                        yFract="0.20625483"
                        z3="9.49026"
                        zFract="0.32939188"/>
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                        y3="1.9573"
                        yFract="0.22785399"
                        z3="7.24684"
                        zFract="0.25152633"/>
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                        y3="4.19165"
                        yFract="0.48796003"
                        z3="5.22131"
                        zFract="0.1812234"/>
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                        x3="4.19165"
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                        yFract="0.23796091"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.04412"
                        xFract="0.23796091"
                        y3="2.04412"
                        yFract="0.23796091"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="1.94944"
                        xFract="0.22693899"
                        y3="4.20047"
                        yFract="0.48898679"
                        z3="7.35782"
                        zFract="0.25537827"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.13148"
                        xFract="0.4809555"
                        y3="6.25346"
                        yFract="0.72798028"
                        z3="7.23698"
                        zFract="0.25118411"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.95188"
                        xFract="0.22722303"
                        y3="2.31792"
                        yFract="0.26983463"
                        z3="12.0891"
                        zFract="0.4195935"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.08757"
                        xFract="0.47584383"
                        y3="4.17699"
                        yFract="0.48625343"
                        z3="9.23489"
                        zFract="0.3205284"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.30792"
                        xFract="0.5014953"
                        y3="2.24449"
                        yFract="0.26128647"
                        z3="11.34661"
                        zFract="0.39382285"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.64718"
                        xFract="0.77381417"
                        y3="8.34285"
                        yFract="0.97121118"
                        z3="7.40297"
                        zFract="0.25694536"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.33919"
                        xFract="0.73796032"
                        y3="6.33919"
                        yFract="0.73796032"
                        z3="5.22131"
                        zFract="0.1812234"/>
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                        id="a41"
                        x3="2.04412"
                        xFract="0.23796091"
                        y3="8.48673"
                        yFract="0.9879606"
                        z3="3.07377"
                        zFract="0.10668569"/>
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                        id="a42"
                        x3="4.93479"
                        xFract="0.57447074"
                        y3="0.03279"
                        yFract="0.00381716"
                        z3="12.6180"
                        zFract="0.43795078"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.24471"
                        xFract="0.49413687"
                        y3="6.51266"
                        yFract="0.75815437"
                        z3="11.20153"
                        zFract="0.38878735"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="1.92127"
                        xFract="0.22365965"
                        y3="6.15792"
                        yFract="0.71685824"
                        z3="12.19979"
                        zFract="0.42343538"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="1.76249"
                        xFract="0.20517569"
                        y3="-0.06801"
                        yFract="-0.00791721"
                        z3="11.14048"
                        zFract="0.38666841"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.01753"
                        xFract="0.46769031"
                        y3="8.43955"
                        yFract="0.98246826"
                        z3="9.12719"
                        zFract="0.3167903"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.5964"
                        xFract="0.41866555"
                        y3="4.24184"
                        yFract="0.49380277"
                        z3="12.39533"
                        zFract="0.43022226"/>
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                        id="a48"
                        x3="1.85703"
                        xFract="0.21618132"
                        y3="4.24759"
                        yFract="0.49447214"
                        z3="10.69015"
                        zFract="0.37103817"/>
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                        y3="5.20765"
                        yFract="0.60623503"
                        z3="6.2789"
                        zFract="0.21793067"/>
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                        x3="5.08863"
                        xFract="0.59237963"
                        y3="1.00144"
                        yFract="0.11658003"
                        z3="10.05264"
                        zFract="0.3489112"/>
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                        xFract="0.62753501"
                        y3="0.8524"
                        yFract="0.09922993"
                        z3="6.3349"
                        zFract="0.21987434"/>
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                        x3="0.97035"
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                        y3="0.97035"
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                        z3="2.0000"
                        zFract="0.06941683"/>
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                        zFract="0.21861755"/>
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                        y3="3.11789"
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                        z3="12.27834"
                        zFract="0.42616172"/>
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                        yFract="0.61296017"
                        z3="2.0000"
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                        id="a58"
                        x3="2.96457"
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                        yFract="0.8346932"
                        z3="8.32281"
                        zFract="0.28887155"/>
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                        id="a59"
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                        x3="7.56246"
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                        y3="3.21434"
                        yFract="0.37418903"
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                        zFract="0.29336663"/>
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                        id="a64"
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                        z3="4.14754"
                        zFract="0.14395454"/>
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                        id="a65"
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                        y3="5.44864"
                        yFract="0.63428925"
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                  <bond atomRefs2="a1 a55" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
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                  <bond atomRefs2="a7 a65" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a64" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a63" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a19 a64" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a64" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a60" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a41 a60" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a43 a65" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a46 a58" order="S"/>
                  <bond atomRefs2="a47 a48" 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">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
