<?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">2022-08-03T19:41:00.000</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="2.0854849"
                        xFract="0.2427763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.0854849"
                        xFract="0.2427763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.0854849"
                        xFract="0.2427763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.5280976"
                        xFract="0.9927763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.0854849"
                        xFract="0.2427763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.0854849"
                        xFract="0.2427763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.0854849"
                        xFract="0.2427763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.0854849"
                        xFract="0.2427763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.0854849"
                        xFract="0.2427763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="2.02343232"
                        yFract="0.23555261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.38056003"
                        xFract="0.7427763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.0854849"
                        xFract="0.2427763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.0854849"
                        xFract="0.2427763"
                        y3="6.31850745"
                        yFract="0.73555261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.0854849"
                        xFract="0.2427763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="8.46604502"
                        yFract="0.98555261"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.23302247"
                        xFract="0.4927763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.0854849"
                        xFract="0.2427763"
                        y3="4.17096988"
                        yFract="0.48555261"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="O"
                        id="a49"
                        x3="5.30679125"
                        xFract="0.6177763"
                        y3="5.24473867"
                        yFract="0.61055261"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a50"
                        x3="5.30679125"
                        xFract="0.6177763"
                        y3="5.24473867"
                        yFract="0.61055261"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a51"
                        x3="7.45432882"
                        xFract="0.8677763"
                        y3="7.39227624"
                        yFract="0.86055261"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a52"
                        x3="7.45432882"
                        xFract="0.8677763"
                        y3="7.39227624"
                        yFract="0.86055261"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a53"
                        x3="5.30679125"
                        xFract="0.6177763"
                        y3="0.94966353"
                        yFract="0.11055261"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a54"
                        x3="5.30679125"
                        xFract="0.6177763"
                        y3="0.94966353"
                        yFract="0.11055261"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a55"
                        x3="3.15925368"
                        xFract="0.3677763"
                        y3="3.0972011"
                        yFract="0.36055261"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a56"
                        x3="1.01171612"
                        xFract="0.1177763"
                        y3="0.94966353"
                        yFract="0.11055261"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a57"
                        x3="3.15925368"
                        xFract="0.3677763"
                        y3="3.0972011"
                        yFract="0.36055261"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a58"
                        x3="1.01171612"
                        xFract="0.1177763"
                        y3="0.94966353"
                        yFract="0.11055261"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a59"
                        x3="1.01171612"
                        xFract="0.1177763"
                        y3="0.94966353"
                        yFract="0.11055261"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a60"
                        x3="1.01171612"
                        xFract="0.1177763"
                        y3="5.24473867"
                        yFract="0.61055261"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a61"
                        x3="3.15925368"
                        xFract="0.3677763"
                        y3="7.39227624"
                        yFract="0.86055261"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a62"
                        x3="7.45432882"
                        xFract="0.8677763"
                        y3="7.39227624"
                        yFract="0.86055261"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a63"
                        x3="7.45432882"
                        xFract="0.8677763"
                        y3="3.0972011"
                        yFract="0.36055261"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a64"
                        x3="5.30679125"
                        xFract="0.6177763"
                        y3="0.94966353"
                        yFract="0.11055261"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a65"
                        x3="7.45432882"
                        xFract="0.8677763"
                        y3="3.0972011"
                        yFract="0.36055261"
                        z3="8.44261278"
                        zFract="0.29302971"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a61" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a4 a62" order="S"/>
                  <bond atomRefs2="a5 a62" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a8 a52" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a63" order="S"/>
                  <bond atomRefs2="a12 a63" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a14 a63" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a16 a53" order="S"/>
                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a17 a65" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a29 a59" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a41 a61" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a48 a55" 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:65CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO4O4OOO4O0O4O1O1OO4O4O4O1O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s21s31s35s40;s10s25;s9s22s23s24;s6s7s8s39;s16s38;s20s30;s36s38s47s48;;s29s30s34s37;s33;s29;s2s34;s2s25s27s41;s4s5s26s40;s11s12s13s14;s32;s15s16s17s21;/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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0.026960 -0.009078 0.177317 -0.212427 1.486197 0.027992 0.039958 -0.050312</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">-269.77038574</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-269.75283695</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-269.76161135</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2670</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2189396E-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="2.08548"
                        xFract="0.24277573"
                        y3="4.17097"
                        yFract="0.48555262"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.08548"
                        xFract="0.24277573"
                        y3="6.31851"
                        yFract="0.73555291"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.23474"
                        xFract="0.26015144"
                        y3="8.12384"
                        yFract="0.9457157"
                        z3="7.3692"
                        zFract="0.25577325"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.5281"
                        xFract="0.99277658"
                        y3="6.31851"
                        yFract="0.73555291"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.5281"
                        xFract="0.99277658"
                        y3="8.46604"
                        yFract="0.98555203"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-0.09358"
                        xFract="-0.01089387"
                        y3="6.34582"
                        yFract="0.73873213"
                        z3="7.47347"
                        zFract="0.2593923"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.4103"
                        xFract="0.7462384"
                        y3="5.8206"
                        yFract="0.67759001"
                        z3="9.58455"
                        zFract="0.33266454"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-0.13227"
                        xFract="-0.01539787"
                        y3="8.47601"
                        yFract="0.98671266"
                        z3="9.1750"
                        zFract="0.31844971"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.41364"
                        xFract="0.74662722"
                        y3="8.57334"
                        yFract="0.99804308"
                        z3="11.01166"
                        zFract="0.38219727"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.38056"
                        xFract="0.7427763"
                        y3="4.17097"
                        yFract="0.48555262"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-0.10851"
                        xFract="-0.01263191"
                        y3="4.38714"
                        yFract="0.51071749"
                        z3="12.01993"
                        zFract="0.41719272"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.39555"
                        xFract="0.97734612"
                        y3="1.95274"
                        yFract="0.22732315"
                        z3="11.38398"
                        zFract="0.3951199"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="5.81874"
                        xFract="0.67737348"
                        y3="1.70926"
                        yFract="0.19897906"
                        z3="12.69869"
                        zFract="0.44075141"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.27694"
                        xFract="0.73071364"
                        y3="3.88702"
                        yFract="0.45249732"
                        z3="11.11211"
                        zFract="0.38568373"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.10723"
                        xFract="0.0124829"
                        y3="4.42334"
                        yFract="0.51493162"
                        z3="9.41836"
                        zFract="0.32689635"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.44985"
                        xFract="0.75084251"
                        y3="2.2082"
                        yFract="0.25706186"
                        z3="9.06296"
                        zFract="0.31456098"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.00319"
                        xFract="0.00037136"
                        y3="2.0639"
                        yFract="0.24026355"
                        z3="7.04126"
                        zFract="0.24439098"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.5281"
                        xFract="0.99277658"
                        y3="4.17097"
                        yFract="0.48555262"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.5281"
                        xFract="0.99277658"
                        y3="2.02343"
                        yFract="0.23555234"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.38056"
                        xFract="0.7427763"
                        y3="2.02343"
                        yFract="0.23555234"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.43649"
                        xFract="0.74928724"
                        y3="4.23751"
                        yFract="0.4932987"
                        z3="7.15952"
                        zFract="0.24849559"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.97891"
                        xFract="0.69601926"
                        y3="6.29495"
                        yFract="0.73281023"
                        z3="12.0834"
                        zFract="0.41939566"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.27131"
                        xFract="0.03158385"
                        y3="6.44889"
                        yFract="0.75073076"
                        z3="10.89127"
                        zFract="0.37801872"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.62948"
                        xFract="0.07327928"
                        y3="-0.28998"
                        yFract="-0.03375727"
                        z3="12.61946"
                        zFract="0.43800146"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.23302"
                        xFract="0.49277601"
                        y3="6.31851"
                        yFract="0.73555291"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.38056"
                        xFract="0.7427763"
                        y3="8.46604"
                        yFract="0.98555203"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a27"
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                        y3="8.46604"
                        yFract="0.98555203"
                        z3="5.22131"
                        zFract="0.1812234"/>
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                        xFract="0.23716349"
                        y3="6.38222"
                        yFract="0.74296954"
                        z3="9.13981"
                        zFract="0.31722832"/>
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                        id="a29"
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                        y3="2.27434"
                        yFract="0.26476138"
                        z3="9.12428"
                        zFract="0.3166893"/>
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                        xFract="0.48337804"
                        y3="2.17182"
                        yFract="0.25282678"
                        z3="6.99914"
                        zFract="0.24292906"/>
                  <atom elementType="Cu"
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                        x3="4.23302"
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                        y3="4.17097"
                        yFract="0.48555262"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.23302"
                        xFract="0.49277601"
                        y3="2.02343"
                        yFract="0.23555234"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.08548"
                        xFract="0.24277573"
                        y3="2.02343"
                        yFract="0.23555234"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.15574"
                        xFract="0.25095486"
                        y3="4.37832"
                        yFract="0.50969073"
                        z3="7.32504"
                        zFract="0.25424053"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.03197"
                        xFract="0.4693713"
                        y3="6.38362"
                        yFract="0.74313252"
                        z3="7.57426"
                        zFract="0.26289056"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.35513"
                        xFract="0.27416633"
                        y3="1.38906"
                        yFract="0.16170381"
                        z3="12.63568"
                        zFract="0.43856443"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.62885"
                        xFract="0.53885553"
                        y3="4.23741"
                        yFract="0.49328706"
                        z3="9.35981"
                        zFract="0.32486417"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.13853"
                        xFract="0.48177621"
                        y3="2.12448"
                        yFract="0.24731581"
                        z3="10.96093"
                        zFract="0.38043651"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.26609"
                        xFract="0.72945057"
                        y3="8.29029"
                        yFract="0.96509255"
                        z3="7.3549"
                        zFract="0.25527692"/>
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                        id="a40"
                        x3="6.38056"
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                        y3="6.31851"
                        yFract="0.73555291"
                        z3="5.22131"
                        zFract="0.1812234"/>
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                        id="a41"
                        x3="2.08548"
                        xFract="0.24277573"
                        y3="8.46604"
                        yFract="0.98555203"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.20789"
                        xFract="0.48985057"
                        y3="8.33462"
                        yFract="0.97025311"
                        z3="12.29408"
                        zFract="0.42670803"/>
                  <atom elementType="Cu"
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                        x3="4.12072"
                        xFract="0.4797029"
                        y3="6.43588"
                        yFract="0.74921623"
                        z3="10.47148"
                        zFract="0.36344848"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.44517"
                        xFract="0.28464811"
                        y3="6.61056"
                        yFract="0.76955115"
                        z3="12.26003"
                        zFract="0.42552621"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.20293"
                        xFract="0.25644837"
                        y3="8.42439"
                        yFract="0.98070345"
                        z3="10.67743"
                        zFract="0.37059667"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.04082"
                        xFract="0.47040155"
                        y3="8.3752"
                        yFract="0.97497712"
                        z3="8.9600"
                        zFract="0.3109874"/>
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                        id="a47"
                        x3="4.18533"
                        xFract="0.48722431"
                        y3="4.67201"
                        yFract="0.54387989"
                        z3="12.17382"
                        zFract="0.422534"/>
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                        x3="2.0414"
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                        y3="4.51991"
                        yFract="0.52617357"
                        z3="10.89774"
                        zFract="0.37824329"/>
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                        id="a49"
                        x3="5.20419"
                        xFract="0.60583224"
                        y3="5.39651"
                        yFract="0.62822067"
                        z3="6.36032"
                        zFract="0.22075663"/>
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                        xFract="0.61777615"
                        y3="5.24474"
                        yFract="0.61055277"
                        z3="2.0000"
                        zFract="0.06941683"/>
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                        id="a51"
                        x3="7.57019"
                        xFract="0.88126398"
                        y3="7.44696"
                        yFract="0.86691848"
                        z3="12.05355"
                        zFract="0.41835962"/>
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                        z3="9.83374"
                        zFract="0.34131353"/>
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                        z3="12.06401"
                        zFract="0.41872267"/>
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                        yFract="0.1105522"
                        z3="2.0000"
                        zFract="0.06941683"/>
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                        id="a57"
                        x3="3.33193"
                        xFract="0.38787796"
                        y3="3.29196"
                        yFract="0.38322496"
                        z3="8.25218"
                        zFract="0.28642009"/>
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                        y3="0.76141"
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                        yFract="0.86055305"
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                        zFract="0.14395454"/>
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                        id="a62"
                        x3="7.45433"
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                        y3="7.39228"
                        yFract="0.86055305"
                        z3="4.14754"
                        zFract="0.14395454"/>
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                        id="a63"
                        x3="7.32017"
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                        y3="2.92623"
                        yFract="0.34064945"
                        z3="12.58816"
                        zFract="0.43691508"/>
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                        yFract="0.3803554"
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                  <bond atomRefs2="a4 a62" order="S"/>
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                  <bond atomRefs2="a6 a60" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a63" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a63" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a16 a53" order="S"/>
                  <bond atomRefs2="a17 a58" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a59" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a41 a61" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a48 a55" 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>
