<?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">2022-08-03T19:43:03.000</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="2.04361608"
                        xFract="0.23790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.04361608"
                        xFract="0.23790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.04361608"
                        xFract="0.23790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.48622878"
                        xFract="0.98790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.04361608"
                        xFract="0.23790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.04361608"
                        xFract="0.23790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.04361608"
                        xFract="0.23790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.04361608"
                        xFract="0.23790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.04361608"
                        xFract="0.23790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="2.08518467"
                        yFract="0.24274135"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.33869121"
                        xFract="0.73790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.04361608"
                        xFract="0.23790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.04361608"
                        xFract="0.23790225"
                        y3="6.38025981"
                        yFract="0.74274135"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.04361608"
                        xFract="0.23790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="8.52779738"
                        yFract="0.99274135"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.19115364"
                        xFract="0.48790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.04361608"
                        xFract="0.23790225"
                        y3="4.23272224"
                        yFract="0.49274135"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="O"
                        id="a49"
                        x3="5.26492243"
                        xFract="0.61290225"
                        y3="5.30649102"
                        yFract="0.61774135"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a50"
                        x3="7.41246"
                        xFract="0.86290225"
                        y3="7.45402859"
                        yFract="0.86774135"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a51"
                        x3="7.41246"
                        xFract="0.86290225"
                        y3="7.45402859"
                        yFract="0.86774135"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a52"
                        x3="0.96984729"
                        xFract="0.11290225"
                        y3="5.30649102"
                        yFract="0.61774135"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a53"
                        x3="5.26492243"
                        xFract="0.61290225"
                        y3="1.01141589"
                        yFract="0.11774135"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a54"
                        x3="3.11738486"
                        xFract="0.36290225"
                        y3="3.15895346"
                        yFract="0.36774135"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a55"
                        x3="0.96984729"
                        xFract="0.11290225"
                        y3="1.01141589"
                        yFract="0.11774135"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a56"
                        x3="0.96984729"
                        xFract="0.11290225"
                        y3="1.01141589"
                        yFract="0.11774135"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a57"
                        x3="3.11738486"
                        xFract="0.36290225"
                        y3="3.15895346"
                        yFract="0.36774135"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a58"
                        x3="0.96984729"
                        xFract="0.11290225"
                        y3="1.01141589"
                        yFract="0.11774135"
                        z3="10.59015018"
                        zFract="0.36756733"/>
                  <atom elementType="O"
                        id="a59"
                        x3="3.11738486"
                        xFract="0.36290225"
                        y3="7.45402859"
                        yFract="0.86774135"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a60"
                        x3="0.96984729"
                        xFract="0.11290225"
                        y3="5.30649102"
                        yFract="0.61774135"
                        z3="6.29507508"
                        zFract="0.21849208"/>
                  <atom elementType="O"
                        id="a61"
                        x3="3.11738486"
                        xFract="0.36290225"
                        y3="7.45402859"
                        yFract="0.86774135"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a62"
                        x3="7.41246"
                        xFract="0.86290225"
                        y3="7.45402859"
                        yFract="0.86774135"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a63"
                        x3="7.41246"
                        xFract="0.86290225"
                        y3="3.15895346"
                        yFract="0.36774135"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a64"
                        x3="5.26492243"
                        xFract="0.61290225"
                        y3="5.30649102"
                        yFract="0.61774135"
                        z3="10.59015018"
                        zFract="0.36756733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a57" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a61" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a62" order="S"/>
                  <bond atomRefs2="a5 a62" order="S"/>
                  <bond atomRefs2="a6 a51" order="S"/>
                  <bond atomRefs2="a7 a64" order="S"/>
                  <bond atomRefs2="a7 a51" order="S"/>
                  <bond atomRefs2="a8 a51" order="S"/>
                  <bond atomRefs2="a9 a50" order="S"/>
                  <bond atomRefs2="a14 a64" order="S"/>
                  <bond atomRefs2="a15 a63" order="S"/>
                  <bond atomRefs2="a16 a63" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a41 a61" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a46 a59" order="S"/>
                  <bond atomRefs2="a47 a54" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a54" order="S"/>
               </bondArray>
               <formula concise="Cu48O16">
                  <atomArray count="48 16" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3306.1984000000007</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.16O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64/rA:64CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4O4OOO4O0O1O4O1O4OO4O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s21s31s35s40;s9s22s23s24;s6s7s8s39;s28s48;s20s30;s36s38s47s48;;s33;s1s31s32s33;s29;s3s28s35s46;s2s34;s2s25s27s41;s4s5s26s40;s15s16s17s21;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">624.0000</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 16</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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               </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">-263.31274518</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-263.30434773</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-263.30854646</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.7820</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4324542E-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="2.04362"
                        xFract="0.23790271"
                        y3="4.23272"
                        yFract="0.49274109"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.04362"
                        xFract="0.23790271"
                        y3="6.38026"
                        yFract="0.74274137"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.16071"
                        xFract="0.25153343"
                        y3="-0.0198"
                        yFract="-0.00230497"
                        z3="7.33699"
                        zFract="0.2546553"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.48623"
                        xFract="0.98790239"
                        y3="6.38026"
                        yFract="0.74274137"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.48623"
                        xFract="0.98790239"
                        y3="8.5278"
                        yFract="0.99274166"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.02978"
                        xFract="0.00346676"
                        y3="6.27425"
                        yFract="0.73040049"
                        z3="7.28962"
                        zFract="0.25301116"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.2517"
                        xFract="0.72777539"
                        y3="6.37675"
                        yFract="0.74233276"
                        z3="9.21793"
                        zFract="0.31993974"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.46179"
                        xFract="0.98505727"
                        y3="0.04949"
                        yFract="0.00576125"
                        z3="9.18053"
                        zFract="0.31864165"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.27032"
                        xFract="0.72994299"
                        y3="0.07329"
                        yFract="0.00853186"
                        z3="11.25931"
                        zFract="0.39079281"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.33869"
                        xFract="0.73790211"
                        y3="4.23272"
                        yFract="0.49274109"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="7.96704"
                        xFract="0.92746224"
                        y3="4.0588"
                        yFract="0.47249464"
                        z3="12.67053"
                        zFract="0.43977402"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.41526"
                        xFract="0.9796406"
                        y3="2.15852"
                        yFract="0.25127849"
                        z3="11.26056"
                        zFract="0.39083619"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.29704"
                        xFract="0.73305353"
                        y3="2.27666"
                        yFract="0.26503145"
                        z3="12.36961"
                        zFract="0.42932956"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.29101"
                        xFract="0.73235157"
                        y3="4.26069"
                        yFract="0.49599714"
                        z3="10.97951"
                        zFract="0.38108139"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.34998"
                        xFract="0.9720412"
                        y3="4.16296"
                        yFract="0.48462016"
                        z3="9.35878"
                        zFract="0.32482842"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.15553"
                        xFract="0.71658001"
                        y3="1.98262"
                        yFract="0.23080155"
                        z3="9.66835"
                        zFract="0.33557311"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.33664"
                        xFract="0.97048826"
                        y3="2.1335"
                        yFract="0.24836585"
                        z3="7.10467"
                        zFract="0.24659184"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.48623"
                        xFract="0.98790239"
                        y3="4.23272"
                        yFract="0.49274109"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.48623"
                        xFract="0.98790239"
                        y3="2.08518"
                        yFract="0.24274081"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.33869"
                        xFract="0.73790211"
                        y3="2.08518"
                        yFract="0.24274081"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.33932"
                        xFract="0.73797545"
                        y3="4.08756"
                        yFract="0.47584267"
                        z3="7.11498"
                        zFract="0.24694968"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.22051"
                        xFract="0.72414449"
                        y3="5.97194"
                        yFract="0.69520786"
                        z3="12.82669"
                        zFract="0.44519408"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.42801"
                        xFract="0.98112486"
                        y3="6.38277"
                        yFract="0.74303357"
                        z3="11.4466"
                        zFract="0.39729335"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.14852"
                        xFract="0.01728957"
                        y3="0.15555"
                        yFract="0.01810795"
                        z3="12.75409"
                        zFract="0.44267425"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.19115"
                        xFract="0.48790183"
                        y3="6.38026"
                        yFract="0.74274137"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.33869"
                        xFract="0.73790211"
                        y3="8.5278"
                        yFract="0.99274166"
                        z3="3.07377"
                        zFract="0.10668569"/>
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                        id="a27"
                        x3="4.19115"
                        xFract="0.48790183"
                        y3="8.5278"
                        yFract="0.99274166"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.08952"
                        xFract="0.24324604"
                        y3="6.52195"
                        yFract="0.75923585"
                        z3="9.45505"
                        zFract="0.3281698"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.3996"
                        xFract="0.27934319"
                        y3="2.22195"
                        yFract="0.25866253"
                        z3="9.03824"
                        zFract="0.31370299"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.07067"
                        xFract="0.47387646"
                        y3="2.19832"
                        yFract="0.2559117"
                        z3="7.35269"
                        zFract="0.25520022"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.19115"
                        xFract="0.48790183"
                        y3="4.23272"
                        yFract="0.49274109"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.19115"
                        xFract="0.48790183"
                        y3="2.08518"
                        yFract="0.24274081"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.04362"
                        xFract="0.23790271"
                        y3="2.08518"
                        yFract="0.24274081"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.3395"
                        xFract="0.27234681"
                        y3="3.98007"
                        yFract="0.4633295"
                        z3="7.33834"
                        zFract="0.25470215"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.19931"
                        xFract="0.48885175"
                        y3="6.47911"
                        yFract="0.75424874"
                        z3="7.3421"
                        zFract="0.25483266"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.78976"
                        xFract="0.20835026"
                        y3="1.83421"
                        yFract="0.21352479"
                        z3="12.83055"
                        zFract="0.44532806"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.10441"
                        xFract="0.47780421"
                        y3="3.90197"
                        yFract="0.45423769"
                        z3="9.03274"
                        zFract="0.31351209"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.12381"
                        xFract="0.48006261"
                        y3="2.1289"
                        yFract="0.24783036"
                        z3="11.16275"
                        zFract="0.38744136"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.28679"
                        xFract="0.73186031"
                        y3="-0.06359"
                        yFract="-0.00740266"
                        z3="7.38587"
                        zFract="0.25635184"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.33869"
                        xFract="0.73790211"
                        y3="6.38026"
                        yFract="0.74274137"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.04362"
                        xFract="0.23790271"
                        y3="8.5278"
                        yFract="0.99274166"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.01443"
                        xFract="0.46732943"
                        y3="8.48703"
                        yFract="0.98799552"
                        z3="12.25802"
                        zFract="0.42545645"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.08259"
                        xFract="0.4752641"
                        y3="6.22838"
                        yFract="0.72506066"
                        z3="11.42045"
                        zFract="0.39638572"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.11105"
                        xFract="0.24575239"
                        y3="6.99961"
                        yFract="0.81484139"
                        z3="12.5723"
                        zFract="0.43636461"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="1.9753"
                        xFract="0.22994941"
                        y3="0.19075"
                        yFract="0.02220567"
                        z3="10.99778"
                        zFract="0.38171551"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.34859"
                        xFract="0.50622979"
                        y3="0.19109"
                        yFract="0.02224525"
                        z3="9.66259"
                        zFract="0.33537319"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.66239"
                        xFract="0.54276"
                        y3="4.22322"
                        yFract="0.49163517"
                        z3="12.88012"
                        zFract="0.44704855"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.96725"
                        xFract="0.22901229"
                        y3="4.34939"
                        yFract="0.50632292"
                        z3="11.54057"
                        zFract="0.4005549"/>
                  <atom elementType="O"
                        id="a49"
                        x3="5.23395"
                        xFract="0.60929668"
                        y3="5.34723"
                        yFract="0.62248387"
                        z3="6.28069"
                        zFract="0.2179928"/>
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                        id="a50"
                        x3="7.29526"
                        xFract="0.84925872"
                        y3="7.51659"
                        yFract="0.87502427"
                        z3="12.45954"
                        zFract="0.43245089"/>
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                        xFract="0.8703899"
                        y3="7.37657"
                        yFract="0.85872421"
                        z3="8.26698"
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                        y3="5.32349"
                        yFract="0.61972024"
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                        xFract="0.60480199"
                        y3="1.02132"
                        yFract="0.11889431"
                        z3="6.35954"
                        zFract="0.22072956"/>
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                        id="a54"
                        x3="3.08842"
                        xFract="0.35953038"
                        y3="3.20129"
                        yFract="0.37266985"
                        z3="12.51108"
                        zFract="0.43423976"/>
                  <atom elementType="O"
                        id="a55"
                        x3="0.96985"
                        xFract="0.11290257"
                        y3="1.01142"
                        yFract="0.11774183"
                        z3="2.0000"
                        zFract="0.06941683"/>
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                        x3="0.98978"
                        xFract="0.11522266"
                        y3="0.98393"
                        yFract="0.11454165"
                        z3="6.29211"
                        zFract="0.21838917"/>
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                        x3="3.11738"
                        xFract="0.36290168"
                        y3="3.15895"
                        yFract="0.36774095"
                        z3="4.14754"
                        zFract="0.14395454"/>
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                        id="a58"
                        x3="0.93217"
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                        y3="1.38477"
                        yFract="0.1612044"
                        z3="9.84097"
                        zFract="0.34156447"/>
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                        id="a59"
                        x3="3.26906"
                        xFract="0.38055912"
                        y3="7.61322"
                        yFract="0.8862732"
                        z3="8.48687"
                        zFract="0.29456581"/>
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                        id="a60"
                        x3="1.17475"
                        xFract="0.13675547"
                        y3="5.16015"
                        yFract="0.60070544"
                        z3="6.35839"
                        zFract="0.22068964"/>
                  <atom elementType="O"
                        id="a61"
                        x3="3.11738"
                        xFract="0.36290168"
                        y3="7.45403"
                        yFract="0.86774151"
                        z3="4.14754"
                        zFract="0.14395454"/>
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                        id="a62"
                        x3="7.41246"
                        xFract="0.86290225"
                        y3="7.45403"
                        yFract="0.86774151"
                        z3="4.14754"
                        zFract="0.14395454"/>
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                        id="a63"
                        x3="7.25011"
                        xFract="0.8440027"
                        y3="3.01919"
                        yFract="0.35147115"
                        z3="8.34127"
                        zFract="0.28951226"/>
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                        id="a64"
                        x3="4.97441"
                        xFract="0.579083"
                        y3="5.29152"
                        yFract="0.61599854"
                        z3="9.9500"
                        zFract="0.34534873"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a61" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a4 a62" order="S"/>
                  <bond atomRefs2="a5 a62" order="S"/>
                  <bond atomRefs2="a6 a60" order="S"/>
                  <bond atomRefs2="a7 a51" order="S"/>
                  <bond atomRefs2="a7 a64" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a64" order="S"/>
                  <bond atomRefs2="a15 a63" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a63" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a63" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a58" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a41 a61" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a45 a58" order="S"/>
                  <bond atomRefs2="a47 a54" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a54" order="S"/>
               </bondArray>
               <formula concise="Cu48O16">
                  <atomArray count="48 16" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3306.1984000000007</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.16O">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
