<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T22:24:31.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.31776804"
                        xFract="0.16666667"
                        y3="0.87824987"
                        yFract="0.09333117"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.08021603"
                        xFract="0.16666667"
                        y3="7.93577848"
                        yFract="0.84333117"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.15940003"
                        xFract="0.16666667"
                        y3="5.58326895"
                        yFract="0.59333117"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.96143996"
                        xFract="0.5000"
                        y3="7.54369353"
                        yFract="0.8016645"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.04062396"
                        xFract="0.5000"
                        y3="5.19118399"
                        yFract="0.5516645"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.00103196"
                        xFract="0.5000"
                        y3="6.36743876"
                        yFract="0.6766645"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.11980803"
                        xFract="0.16666667"
                        y3="6.75952371"
                        yFract="0.71833117"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.92184796"
                        xFract="0.5000"
                        y3="8.7199483"
                        yFract="0.9266645"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.04062402"
                        xFract="0.16666667"
                        y3="9.11203325"
                        yFract="0.96833117"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.15940003"
                        xFract="0.16666667"
                        y3="5.58326895"
                        yFract="0.59333117"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.8822559"
                        xFract="0.83333333"
                        y3="5.97535381"
                        yFract="0.63499783"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.84266389"
                        xFract="0.83333333"
                        y3="7.15160857"
                        yFract="0.75999783"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.08021603"
                        xFract="0.16666667"
                        y3="7.93577848"
                        yFract="0.84333117"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.9218479"
                        xFract="0.83333333"
                        y3="4.79909904"
                        yFract="0.50999783"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.04062396"
                        xFract="0.5000"
                        y3="5.19118399"
                        yFract="0.5516645"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.84266389"
                        xFract="0.83333333"
                        y3="7.15160857"
                        yFract="0.75999783"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.96143996"
                        xFract="0.5000"
                        y3="7.54369353"
                        yFract="0.8016645"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.80307189"
                        xFract="0.83333333"
                        y3="8.32786334"
                        yFract="0.88499783"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.8822559"
                        xFract="0.83333333"
                        y3="5.97535381"
                        yFract="0.63499783"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.9218479"
                        xFract="0.83333333"
                        y3="4.79909904"
                        yFract="0.50999783"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.11980803"
                        xFract="0.16666667"
                        y3="6.75952371"
                        yFract="0.71833117"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.04062396"
                        xFract="0.5000"
                        y3="5.19118399"
                        yFract="0.5516645"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.15940003"
                        xFract="0.16666667"
                        y3="5.58326895"
                        yFract="0.59333117"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.92184796"
                        xFract="0.5000"
                        y3="8.7199483"
                        yFract="0.9266645"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.9218479"
                        xFract="0.83333333"
                        y3="4.79909904"
                        yFract="0.50999783"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.04062402"
                        xFract="0.16666667"
                        y3="9.11203325"
                        yFract="0.96833117"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.00103196"
                        xFract="0.5000"
                        y3="6.36743876"
                        yFract="0.6766645"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.96143996"
                        xFract="0.5000"
                        y3="7.54369353"
                        yFract="0.8016645"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.80307189"
                        xFract="0.83333333"
                        y3="8.32786334"
                        yFract="0.88499783"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.84266389"
                        xFract="0.83333333"
                        y3="7.15160857"
                        yFract="0.75999783"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.08021603"
                        xFract="0.16666667"
                        y3="7.93577848"
                        yFract="0.84333117"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.31776804"
                        xFract="0.16666667"
                        y3="0.87824987"
                        yFract="0.09333117"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.9614399"
                        xFract="0.83333333"
                        y3="3.62284427"
                        yFract="0.38499783"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.04062391"
                        xFract="0.83333333"
                        y3="1.27033473"
                        yFract="0.13499783"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.08021591"
                        xFract="0.83333333"
                        y3="0.09407996"
                        yFract="0.00999783"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.27817604"
                        xFract="0.16666667"
                        y3="2.05450464"
                        yFract="0.21833117"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.19899198"
                        xFract="0.5000"
                        y3="0.48616492"
                        yFract="0.0516645"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.19899198"
                        xFract="0.5000"
                        y3="0.48616492"
                        yFract="0.0516645"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.08021597"
                        xFract="0.5000"
                        y3="4.01492922"
                        yFract="0.4266645"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.08021591"
                        xFract="0.83333333"
                        y3="0.09407996"
                        yFract="0.00999783"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.19899203"
                        xFract="0.16666667"
                        y3="4.40701418"
                        yFract="0.46833117"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.15939997"
                        xFract="0.5000"
                        y3="1.66241968"
                        yFract="0.1766645"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.11980797"
                        xFract="0.5000"
                        y3="2.83867445"
                        yFract="0.3016645"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.0010319"
                        xFract="0.83333333"
                        y3="2.4465895"
                        yFract="0.25999783"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.11980797"
                        xFract="0.5000"
                        y3="2.83867445"
                        yFract="0.3016645"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.23858404"
                        xFract="0.16666667"
                        y3="3.23075941"
                        yFract="0.34333117"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.08021591"
                        xFract="0.83333333"
                        y3="0.09407996"
                        yFract="0.00999783"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.23858404"
                        xFract="0.16666667"
                        y3="3.23075941"
                        yFract="0.34333117"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.0010319"
                        xFract="0.83333333"
                        y3="2.4465895"
                        yFract="0.25999783"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.04062391"
                        xFract="0.83333333"
                        y3="1.27033473"
                        yFract="0.13499783"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.31776804"
                        xFract="0.16666667"
                        y3="0.87824987"
                        yFract="0.09333117"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.19899203"
                        xFract="0.16666667"
                        y3="4.40701418"
                        yFract="0.46833117"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.08021597"
                        xFract="0.5000"
                        y3="4.01492922"
                        yFract="0.4266645"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.9614399"
                        xFract="0.83333333"
                        y3="3.62284427"
                        yFract="0.38499783"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.27817604"
                        xFract="0.16666667"
                        y3="2.05450464"
                        yFract="0.21833117"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.15939997"
                        xFract="0.5000"
                        y3="1.66241968"
                        yFract="0.1766645"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.19899198"
                        xFract="0.5000"
                        y3="0.48616492"
                        yFract="0.0516645"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.11980797"
                        xFract="0.5000"
                        y3="2.83867445"
                        yFract="0.3016645"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.23858404"
                        xFract="0.16666667"
                        y3="3.23075941"
                        yFract="0.34333117"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="10.0010319"
                        xFract="0.83333333"
                        y3="2.4465895"
                        yFract="0.25999783"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a61"
                        x3="14.32286795"
                        xFract="0.7500"
                        y3="8.7199483"
                        yFract="0.9266645"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="O"
                        id="a62"
                        x3="5.67919598"
                        xFract="0.2500"
                        y3="4.01492922"
                        yFract="0.4266645"
                        z3="8.13709986"
                        zFract="0.25504644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a16 a61" order="S"/>
                  <bond atomRefs2="a18 a61" order="S"/>
                  <bond atomRefs2="a23 a62" order="S"/>
                  <bond atomRefs2="a52 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
               </bondArray>
               <formula concise="Cu60O2">
                  <atomArray count="60 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3844.7587999999964</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.2O">
                  <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/rA:62CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s16s18;s23s52s58s59;/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">672.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">60 2</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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-0.790984 0.044210 0.076204 0.487266 -0.057997 0.122244 -0.864376 -0.223421 0.177677 0.786016 -0.018139 0.136887 0.340184 -0.092487 -0.204077 -0.662026 0.006849 0.024289 0.458195 -0.060477 0.001317 -0.264364 0.314135 0.332787 -0.861776 -0.217202 0.188822 0.803443 0.035483 -0.313838 -0.718393 -0.018047 0.001689 0.461381 0.297039 -0.236149 1.259041 -0.202543 -0.200255 0.225084 -0.283847 0.202392 -0.064186 0.096776 -0.230325 -0.889943 0.006654 -0.092759 0.181353 -0.029364 0.141848 -0.948644 -0.221059 0.184896 0.777165 0.365491 -0.477176 -0.054168 0.138939 -0.274278 -0.831400 -0.018441 0.054307 0.455124 -0.210068 0.130464 -0.650962 0.133317 -0.324324 -0.491978 -0.234456 0.174075 0.862990 -0.051573 -0.006350 0.448473 -0.203706 -0.199842 -0.382777 0.298595 -0.275266 1.259121 -0.145070 0.232298 -0.544226 0.266799 0.036363 -0.059780 0.019071 -0.314000 0.704857 -0.282827 0.492149 0.080250 0.078699 0.147312 0.055207 0.082481 0.069316 -0.261683 -0.118799 -0.284685 0.281187 0.419675 -0.039989 -1.307154 0.003247 -0.086666 -0.323965 -0.016772 0.045965 0.137578 0.111012 0.101343 0.319854 0.120349 -0.119358 0.037051 -0.077090 0.025759 0.179347 -0.055868 -0.019825 -0.468635 -0.347670 0.307839 -0.519782 -0.479692 0.206253 0.628670</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">-201.59979994</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-201.58924905</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-201.59452449</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.4961</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1209425E+01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.31777"
                        xFract="0.16666686"
                        y3="0.87825"
                        yFract="0.09333118"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.0591"
                        xFract="0.18716195"
                        y3="7.66884"
                        yFract="0.81496375"
                        z3="6.69739"
                        zFract="0.20992067"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.1594"
                        xFract="0.16666658"
                        y3="5.58327"
                        yFract="0.59333128"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.23354"
                        xFract="0.54359401"
                        y3="7.36417"
                        yFract="0.78258663"
                        z3="7.62934"
                        zFract="0.23913139"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.19889"
                        xFract="0.52347957"
                        y3="5.10884"
                        yFract="0.54291385"
                        z3="7.31484"
                        zFract="0.22927381"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.62214"
                        xFract="0.44397156"
                        y3="6.56243"
                        yFract="0.69738612"
                        z3="9.43307"
                        zFract="0.29566688"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.25554"
                        xFract="0.15301408"
                        y3="7.08635"
                        yFract="0.75306283"
                        z3="8.84852"
                        zFract="0.27734495"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.76232"
                        xFract="0.46193063"
                        y3="8.97236"
                        yFract="0.95348816"
                        z3="9.57375"
                        zFract="0.3000763"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.1896"
                        xFract="0.17905521"
                        y3="9.14877"
                        yFract="0.97223517"
                        z3="8.67991"
                        zFract="0.27206009"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.60612"
                        xFract="0.21387302"
                        y3="5.57512"
                        yFract="0.59246519"
                        z3="10.61324"
                        zFract="0.33265772"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.12386"
                        xFract="0.86632169"
                        y3="5.88323"
                        yFract="0.62520788"
                        z3="10.4134"
                        zFract="0.326394"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.68325"
                        xFract="0.80982628"
                        y3="7.23287"
                        yFract="0.76863344"
                        z3="8.40614"
                        zFract="0.26347914"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.31893"
                        xFract="0.17610699"
                        y3="8.1171"
                        yFract="0.86260012"
                        z3="10.85022"
                        zFract="0.34008554"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.59073"
                        xFract="0.7669552"
                        y3="5.17434"
                        yFract="0.5498745"
                        z3="12.10218"
                        zFract="0.37932654"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.10823"
                        xFract="0.50350214"
                        y3="5.23279"
                        yFract="0.55608595"
                        z3="11.48481"
                        zFract="0.35997591"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.24835"
                        xFract="0.75043851"
                        y3="7.39878"
                        yFract="0.78626461"
                        z3="12.2872"
                        zFract="0.38512574"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.86289"
                        xFract="0.4987796"
                        y3="7.43735"
                        yFract="0.79036343"
                        z3="11.53816"
                        zFract="0.36164809"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.20925"
                        xFract="0.89825616"
                        y3="8.06167"
                        yFract="0.8567096"
                        z3="10.38583"
                        zFract="0.32552986"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.88226"
                        xFract="0.83333408"
                        y3="5.97535"
                        yFract="0.63499743"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.91032"
                        xFract="0.83497586"
                        y3="4.76566"
                        yFract="0.50644428"
                        z3="8.29726"
                        zFract="0.26006644"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.11981"
                        xFract="0.16666719"
                        y3="6.75952"
                        yFract="0.71833078"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.04062"
                        xFract="0.49999993"
                        y3="5.19118"
                        yFract="0.55166408"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.32694"
                        xFract="0.17685942"
                        y3="5.66857"
                        yFract="0.60239607"
                        z3="6.6285"
                        zFract="0.20776141"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.92185"
                        xFract="0.50000007"
                        y3="8.71995"
                        yFract="0.92666468"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.92185"
                        xFract="0.83333347"
                        y3="4.7991"
                        yFract="0.50999793"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.04062"
                        xFract="0.16666653"
                        y3="9.11203"
                        yFract="0.96833082"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.00103"
                        xFract="0.49999969"
                        y3="6.36744"
                        yFract="0.67666463"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.96144"
                        xFract="0.5000003"
                        y3="7.54369"
                        yFract="0.80166413"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.80307"
                        xFract="0.83333342"
                        y3="8.32786"
                        yFract="0.88499747"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.84266"
                        xFract="0.8333328"
                        y3="7.15161"
                        yFract="0.75999798"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.08022"
                        xFract="0.16666695"
                        y3="7.93578"
                        yFract="0.84333133"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.50668"
                        xFract="0.18150944"
                        y3="0.93503"
                        yFract="0.09936517"
                        z3="6.60494"
                        zFract="0.20702295"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.35991"
                        xFract="0.90137968"
                        y3="3.31047"
                        yFract="0.35180197"
                        z3="10.3927"
                        zFract="0.32574519"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.04062"
                        xFract="0.83333333"
                        y3="1.27033"
                        yFract="0.13499733"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="7.98608"
                        xFract="0.82112913"
                        y3="0.12234"
                        yFract="0.01300101"
                        z3="8.29706"
                        zFract="0.26006018"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.27818"
                        xFract="0.16666748"
                        y3="2.0545"
                        yFract="0.21833068"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.19899"
                        xFract="0.50000021"
                        y3="0.48616"
                        yFract="0.05166398"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.82728"
                        xFract="0.45497936"
                        y3="0.56047"
                        yFract="0.05956086"
                        z3="11.82384"
                        zFract="0.37060235"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.08022"
                        xFract="0.50000035"
                        y3="4.01493"
                        yFract="0.42666458"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.08022"
                        xFract="0.83333375"
                        y3="0.09408"
                        yFract="0.00999783"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.19899"
                        xFract="0.16666681"
                        y3="4.40701"
                        yFract="0.46833073"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.1594"
                        xFract="0.49999998"
                        y3="1.66242"
                        yFract="0.17666453"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.11981"
                        xFract="0.50000059"
                        y3="2.83867"
                        yFract="0.30166403"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.00103"
                        xFract="0.83333309"
                        y3="2.44659"
                        yFract="0.25999788"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.23384"
                        xFract="0.48881149"
                        y3="3.10994"
                        yFract="0.33049175"
                        z3="11.16009"
                        zFract="0.349798"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.23858"
                        xFract="0.1666662"
                        y3="3.23076"
                        yFract="0.34333123"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.6396"
                        xFract="0.74539642"
                        y3="0.5888"
                        yFract="0.06257148"
                        z3="12.10732"
                        zFract="0.37948764"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.14141"
                        xFract="0.19941434"
                        y3="2.72655"
                        yFract="0.28974909"
                        z3="10.83238"
                        zFract="0.33952637"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.07499"
                        xFract="0.83908288"
                        y3="2.46954"
                        yFract="0.26243677"
                        z3="8.21501"
                        zFract="0.25748843"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.36057"
                        xFract="0.90013323"
                        y3="0.87645"
                        yFract="0.0931399"
                        z3="10.24437"
                        zFract="0.32109599"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.30446"
                        xFract="0.17768647"
                        y3="0.73233"
                        yFract="0.07782434"
                        z3="10.8753"
                        zFract="0.34087164"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="4.95649"
                        xFract="0.15238669"
                        y3="4.27798"
                        yFract="0.45461877"
                        z3="9.03758"
                        zFract="0.28327078"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.64769"
                        xFract="0.54694222"
                        y3="4.15778"
                        yFract="0.44184518"
                        z3="9.41599"
                        zFract="0.29513153"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.96144"
                        xFract="0.8333337"
                        y3="3.62284"
                        yFract="0.38499738"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.09824"
                        xFract="0.15366344"
                        y3="1.98708"
                        yFract="0.21116599"
                        z3="8.77704"
                        zFract="0.2751045"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.16928"
                        xFract="0.53967169"
                        y3="1.20788"
                        yFract="0.1283608"
                        z3="9.72488"
                        zFract="0.30481327"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.23151"
                        xFract="0.51720556"
                        y3="0.32361"
                        yFract="0.03438987"
                        z3="7.46373"
                        zFract="0.23394057"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.39167"
                        xFract="0.5484373"
                        y3="2.60189"
                        yFract="0.27650154"
                        z3="7.74768"
                        zFract="0.2428406"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.19334"
                        xFract="0.1763905"
                        y3="3.06097"
                        yFract="0.32528774"
                        z3="6.64659"
                        zFract="0.20832842"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="9.52288"
                        xFract="0.76037426"
                        y3="2.71916"
                        yFract="0.28896376"
                        z3="11.94527"
                        zFract="0.37440841"/>
                  <atom elementType="O"
                        id="a61"
                        x3="13.90716"
                        xFract="0.67926805"
                        y3="9.0428"
                        yFract="0.96097379"
                        z3="12.92175"
                        zFract="0.40501486"/>
                  <atom elementType="O"
                        id="a62"
                        x3="5.94213"
                        xFract="0.29255169"
                        y3="3.83644"
                        yFract="0.40769654"
                        z3="7.25058"
                        zFract="0.22725967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a61" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a62" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a62" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
               </bondArray>
               <formula concise="Cu60O2">
                  <atomArray count="60 2" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3844.7587999999964</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.2O">
                  <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/rA:62CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O4/rB:;;;;s4s5;s2s6;s4;;s7;;s4s11;s6s7s9;s11;s6s10s14;s11;s6s8s14s16;s12;s4s12;s11s19;s2;;s2s21;s4;;;s2s4s5;;s12;;;;s14s20;;s34;s32;;;s5s23;;s23;;;;s10;;;s38;s33s34;s35s47s49;;s10s48;s5s6s15s45s49;s5s20s49;s32s48s51;s35s38s45;s42s56;s34s35s53;s36s41s42s55;s15s33s45s50;s16;s23s52s58s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
