<?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">2022-08-03T22:12:26.000</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="2.2629659"
                        xFract="0.16460321"
                        y3="0.83540277"
                        yFract="0.08877783"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.02541388"
                        xFract="0.16460321"
                        y3="7.89293138"
                        yFract="0.83877783"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.10459788"
                        xFract="0.16460321"
                        y3="5.54042184"
                        yFract="0.58877783"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.90663798"
                        xFract="0.49793655"
                        y3="7.50084652"
                        yFract="0.79711117"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.98582199"
                        xFract="0.49793655"
                        y3="5.14833698"
                        yFract="0.54711117"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.94622999"
                        xFract="0.49793655"
                        y3="6.32459175"
                        yFract="0.67211117"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.06500588"
                        xFract="0.16460321"
                        y3="6.71667661"
                        yFract="0.71377783"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.86704598"
                        xFract="0.49793655"
                        y3="8.67710129"
                        yFract="0.92211117"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.98582187"
                        xFract="0.16460321"
                        y3="9.06918615"
                        yFract="0.96377783"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.10459788"
                        xFract="0.16460321"
                        y3="5.54042184"
                        yFract="0.58877783"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.82745392"
                        xFract="0.83126988"
                        y3="5.9325068"
                        yFract="0.6304445"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.78786192"
                        xFract="0.83126988"
                        y3="7.10876157"
                        yFract="0.7554445"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.02541388"
                        xFract="0.16460321"
                        y3="7.89293138"
                        yFract="0.83877783"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.86704592"
                        xFract="0.83126988"
                        y3="4.75625203"
                        yFract="0.5054445"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.98582199"
                        xFract="0.49793655"
                        y3="5.14833698"
                        yFract="0.54711117"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.78786192"
                        xFract="0.83126988"
                        y3="7.10876157"
                        yFract="0.7554445"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.90663798"
                        xFract="0.49793655"
                        y3="7.50084652"
                        yFract="0.79711117"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.74826991"
                        xFract="0.83126988"
                        y3="8.28501633"
                        yFract="0.8804445"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.82745392"
                        xFract="0.83126988"
                        y3="5.9325068"
                        yFract="0.6304445"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.86704592"
                        xFract="0.83126988"
                        y3="4.75625203"
                        yFract="0.5054445"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.06500588"
                        xFract="0.16460321"
                        y3="6.71667661"
                        yFract="0.71377783"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.98582199"
                        xFract="0.49793655"
                        y3="5.14833698"
                        yFract="0.54711117"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.10459788"
                        xFract="0.16460321"
                        y3="5.54042184"
                        yFract="0.58877783"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.86704598"
                        xFract="0.49793655"
                        y3="8.67710129"
                        yFract="0.92211117"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.86704592"
                        xFract="0.83126988"
                        y3="4.75625203"
                        yFract="0.5054445"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.98582187"
                        xFract="0.16460321"
                        y3="9.06918615"
                        yFract="0.96377783"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.94622999"
                        xFract="0.49793655"
                        y3="6.32459175"
                        yFract="0.67211117"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.90663798"
                        xFract="0.49793655"
                        y3="7.50084652"
                        yFract="0.79711117"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.74826991"
                        xFract="0.83126988"
                        y3="8.28501633"
                        yFract="0.8804445"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.78786192"
                        xFract="0.83126988"
                        y3="7.10876157"
                        yFract="0.7554445"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.02541388"
                        xFract="0.16460321"
                        y3="7.89293138"
                        yFract="0.83877783"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.2629659"
                        xFract="0.16460321"
                        y3="0.83540277"
                        yFract="0.08877783"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.90663793"
                        xFract="0.83126988"
                        y3="3.57999726"
                        yFract="0.3804445"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.98582193"
                        xFract="0.83126988"
                        y3="1.22748772"
                        yFract="0.1304445"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.02541393"
                        xFract="0.83126988"
                        y3="0.05123295"
                        yFract="0.0054445"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.22337389"
                        xFract="0.16460321"
                        y3="2.01165754"
                        yFract="0.21377783"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.14419"
                        xFract="0.49793655"
                        y3="0.44331791"
                        yFract="0.04711117"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.14419"
                        xFract="0.49793655"
                        y3="0.44331791"
                        yFract="0.04711117"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.02541399"
                        xFract="0.49793655"
                        y3="3.97208221"
                        yFract="0.42211117"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.02541393"
                        xFract="0.83126988"
                        y3="0.05123295"
                        yFract="0.0054445"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.14418989"
                        xFract="0.16460321"
                        y3="4.36416707"
                        yFract="0.46377783"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.104598"
                        xFract="0.49793655"
                        y3="1.61957268"
                        yFract="0.17211117"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.065006"
                        xFract="0.49793655"
                        y3="2.79582744"
                        yFract="0.29711117"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.94622993"
                        xFract="0.83126988"
                        y3="2.40374249"
                        yFract="0.2554445"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.065006"
                        xFract="0.49793655"
                        y3="2.79582744"
                        yFract="0.29711117"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.18378189"
                        xFract="0.16460321"
                        y3="3.1879123"
                        yFract="0.33877783"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.02541393"
                        xFract="0.83126988"
                        y3="0.05123295"
                        yFract="0.0054445"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.18378189"
                        xFract="0.16460321"
                        y3="3.1879123"
                        yFract="0.33877783"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="9.94622993"
                        xFract="0.83126988"
                        y3="2.40374249"
                        yFract="0.2554445"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="8.98582193"
                        xFract="0.83126988"
                        y3="1.22748772"
                        yFract="0.1304445"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.2629659"
                        xFract="0.16460321"
                        y3="0.83540277"
                        yFract="0.08877783"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.14418989"
                        xFract="0.16460321"
                        y3="4.36416707"
                        yFract="0.46377783"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.02541399"
                        xFract="0.49793655"
                        y3="3.97208221"
                        yFract="0.42211117"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.90663793"
                        xFract="0.83126988"
                        y3="3.57999726"
                        yFract="0.3804445"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.22337389"
                        xFract="0.16460321"
                        y3="2.01165754"
                        yFract="0.21377783"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.104598"
                        xFract="0.49793655"
                        y3="1.61957268"
                        yFract="0.17211117"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.14419"
                        xFract="0.49793655"
                        y3="0.44331791"
                        yFract="0.04711117"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.065006"
                        xFract="0.49793655"
                        y3="2.79582744"
                        yFract="0.29711117"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.18378189"
                        xFract="0.16460321"
                        y3="3.1879123"
                        yFract="0.33877783"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="9.94622993"
                        xFract="0.83126988"
                        y3="2.40374249"
                        yFract="0.2554445"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a61"
                        x3="13.30765786"
                        xFract="0.91460321"
                        y3="5.54042184"
                        yFract="0.58877783"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="O"
                        id="a62"
                        x3="0.82235396"
                        xFract="0.08126988"
                        y3="0.05123295"
                        yFract="0.0054445"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="O"
                        id="a63"
                        x3="2.74316995"
                        xFract="0.08126988"
                        y3="2.40374249"
                        yFract="0.2554445"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="O"
                        id="a64"
                        x3="6.58480188"
                        xFract="0.41460321"
                        y3="3.1879123"
                        yFract="0.33877783"
                        z3="4.63018548"
                        zFract="0.14512693"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a41 a64" order="S"/>
                  <bond atomRefs2="a42 a64" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
               </bondArray>
               <formula concise="Cu60O4">
                  <atomArray count="60 4" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3876.7575999999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.4O">
                  <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:64CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3O1O3O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s19s25s30;s51;s32s36s59;s39s41s42s43;/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">684.0000</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 4</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">
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                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-215.48462972</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-215.47104060</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-215.47783516</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.3577</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6599922E+00</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="2.26297"
                        xFract="0.16460387"
                        y3="0.8354"
                        yFract="0.08877754"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.12001"
                        xFract="0.18852469"
                        y3="7.72741"
                        yFract="0.82118796"
                        z3="6.74859"
                        zFract="0.21152547"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.1046"
                        xFract="0.16460359"
                        y3="5.54042"
                        yFract="0.58877763"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.06897"
                        xFract="0.52540609"
                        y3="7.37655"
                        yFract="0.78390224"
                        z3="7.40434"
                        zFract="0.23207907"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.97163"
                        xFract="0.49655636"
                        y3="5.14719"
                        yFract="0.54698928"
                        z3="7.38448"
                        zFract="0.23145658"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.82739"
                        xFract="0.51190828"
                        y3="6.0147"
                        yFract="0.63917913"
                        z3="9.55941"
                        zFract="0.29962684"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.36233"
                        xFract="0.19648345"
                        y3="6.70583"
                        yFract="0.71262517"
                        z3="9.02402"
                        zFract="0.28284576"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.10379"
                        xFract="0.53295127"
                        y3="8.55519"
                        yFract="0.90915572"
                        z3="9.59367"
                        zFract="0.30070067"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.37289"
                        xFract="0.24716745"
                        y3="8.57208"
                        yFract="0.91095061"
                        z3="8.93866"
                        zFract="0.28017026"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.21103"
                        xFract="0.16633957"
                        y3="5.65035"
                        yFract="0.60045984"
                        z3="11.0854"
                        zFract="0.34745694"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.37788"
                        xFract="0.905757"
                        y3="5.73048"
                        yFract="0.60897521"
                        z3="10.39343"
                        zFract="0.32576807"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.81083"
                        xFract="0.83347107"
                        y3="7.1110"
                        yFract="0.75568238"
                        z3="8.30863"
                        zFract="0.26042282"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="7.93993"
                        xFract="0.19576954"
                        y3="7.42164"
                        yFract="0.78869393"
                        z3="11.28131"
                        zFract="0.35359747"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.40562"
                        xFract="0.76040113"
                        y3="5.02472"
                        yFract="0.53397446"
                        z3="11.76208"
                        zFract="0.36866656"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.96495"
                        xFract="0.48106641"
                        y3="5.32121"
                        yFract="0.5654823"
                        z3="11.69374"
                        zFract="0.36652454"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.39603"
                        xFract="0.73217293"
                        y3="7.7945"
                        yFract="0.82831758"
                        z3="11.90516"
                        zFract="0.37315121"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.92813"
                        xFract="0.5118433"
                        y3="7.36359"
                        yFract="0.78252499"
                        z3="11.35916"
                        zFract="0.35603758"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.13351"
                        xFract="0.8882794"
                        y3="8.08626"
                        yFract="0.85932276"
                        z3="10.10253"
                        zFract="0.3166502"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.82745"
                        xFract="0.8312692"
                        y3="5.93251"
                        yFract="0.63044484"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.85413"
                        xFract="0.82091356"
                        y3="4.86225"
                        yFract="0.51670885"
                        z3="8.40387"
                        zFract="0.26340799"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.06501"
                        xFract="0.16460335"
                        y3="6.71668"
                        yFract="0.71377819"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.98582"
                        xFract="0.49793609"
                        y3="5.14834"
                        yFract="0.54711149"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.18516"
                        xFract="0.16066273"
                        y3="5.68544"
                        yFract="0.60418884"
                        z3="6.91899"
                        zFract="0.21686643"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.86705"
                        xFract="0.49793708"
                        y3="8.6771"
                        yFract="0.92211103"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.86705"
                        xFract="0.83127048"
                        y3="4.75625"
                        yFract="0.50544428"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.98582"
                        xFract="0.16460269"
                        y3="9.06919"
                        yFract="0.96377824"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.94623"
                        xFract="0.4979367"
                        y3="6.32459"
                        yFract="0.67211098"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.90664"
                        xFract="0.49793646"
                        y3="7.50085"
                        yFract="0.79711154"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.74827"
                        xFract="0.83126958"
                        y3="8.28502"
                        yFract="0.88044489"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.78786"
                        xFract="0.83126981"
                        y3="7.10876"
                        yFract="0.75544433"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.02541"
                        xFract="0.16460292"
                        y3="7.89293"
                        yFract="0.83877768"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.28806"
                        xFract="0.21242505"
                        y3="0.30363"
                        yFract="0.03226661"
                        z3="6.86914"
                        zFract="0.21530395"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.28625"
                        xFract="0.91043514"
                        y3="3.11374"
                        yFract="0.33089558"
                        z3="10.14598"
                        zFract="0.31801208"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.98582"
                        xFract="0.83126949"
                        y3="1.22749"
                        yFract="0.13044474"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.01908"
                        xFract="0.81385405"
                        y3="0.24833"
                        yFract="0.0263899"
                        z3="8.25699"
                        zFract="0.25880423"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.22337"
                        xFract="0.1646026"
                        y3="2.01166"
                        yFract="0.21377809"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.14419"
                        xFract="0.49793637"
                        y3="0.44332"
                        yFract="0.04711139"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.89884"
                        xFract="0.45708203"
                        y3="0.62338"
                        yFract="0.06624628"
                        z3="11.53359"
                        zFract="0.36150485"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.02541"
                        xFract="0.49793632"
                        y3="3.97208"
                        yFract="0.42211093"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.02541"
                        xFract="0.83126972"
                        y3="0.05123"
                        yFract="0.00544419"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.14419"
                        xFract="0.16460297"
                        y3="4.36417"
                        yFract="0.46377814"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.1046"
                        xFract="0.49793699"
                        y3="1.61957"
                        yFract="0.17211089"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.06501"
                        xFract="0.49793675"
                        y3="2.79583"
                        yFract="0.29711144"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.94623"
                        xFract="0.8312701"
                        y3="2.40374"
                        yFract="0.25544424"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="6.54399"
                        xFract="0.40800584"
                        y3="3.21553"
                        yFract="0.34171275"
                        z3="11.73666"
                        zFract="0.36786981"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.18378"
                        xFract="0.16460321"
                        y3="3.18791"
                        yFract="0.33877759"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.32661"
                        xFract="0.69763696"
                        y3="0.76724"
                        yFract="0.08153421"
                        z3="11.47132"
                        zFract="0.35955308"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.08568"
                        xFract="0.12969772"
                        y3="3.47834"
                        yFract="0.36964143"
                        z3="11.23032"
                        zFract="0.35199926"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="9.43568"
                        xFract="0.75059935"
                        y3="2.72734"
                        yFract="0.28983304"
                        z3="8.36317"
                        zFract="0.2621323"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.47382"
                        xFract="0.9146456"
                        y3="0.84445"
                        yFract="0.08973927"
                        z3="10.0592"
                        zFract="0.31529208"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.56688"
                        xFract="0.22060723"
                        y3="0.54887"
                        yFract="0.05832814"
                        z3="10.84486"
                        zFract="0.33991754"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.44425"
                        xFract="0.20789521"
                        y3="4.22244"
                        yFract="0.44871657"
                        z3="9.16165"
                        zFract="0.28715958"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="7.90081"
                        xFract="0.45411731"
                        y3="4.3349"
                        yFract="0.46066763"
                        z3="9.5807"
                        zFract="0.30029414"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="10.90664"
                        xFract="0.83126986"
                        y3="3.5800"
                        yFract="0.38044479"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.80033"
                        xFract="0.22387282"
                        y3="2.02112"
                        yFract="0.2147834"
                        z3="9.31322"
                        zFract="0.29191034"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.15971"
                        xFract="0.51112169"
                        y3="1.53198"
                        yFract="0.16280274"
                        z3="9.54027"
                        zFract="0.29902692"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.47038"
                        xFract="0.5435744"
                        y3="0.3060"
                        yFract="0.03251847"
                        z3="7.50668"
                        zFract="0.23528678"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="6.94979"
                        xFract="0.49197417"
                        y3="2.72485"
                        yFract="0.28956843"
                        z3="7.58241"
                        zFract="0.23766043"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.44276"
                        xFract="0.19233482"
                        y3="3.1789"
                        yFract="0.3378201"
                        z3="7.14029"
                        zFract="0.22380278"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="9.03013"
                        xFract="0.69668881"
                        y3="2.86477"
                        yFract="0.30443766"
                        z3="11.3674"
                        zFract="0.35629585"/>
                  <atom elementType="O"
                        id="a61"
                        x3="13.30766"
                        xFract="0.91460359"
                        y3="5.54042"
                        yFract="0.58877763"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="O"
                        id="a62"
                        x3="0.98192"
                        xFract="0.12270569"
                        y3="-0.24073"
                        yFract="-0.02558226"
                        z3="11.30181"
                        zFract="0.35424002"/>
                  <atom elementType="O"
                        id="a63"
                        x3="2.77164"
                        xFract="0.1024227"
                        y3="2.1898"
                        yFract="0.23270894"
                        z3="6.48291"
                        zFract="0.20319809"/>
                  <atom elementType="O"
                        id="a64"
                        x3="6.5848"
                        xFract="0.41460321"
                        y3="3.18791"
                        yFract="0.33877759"
                        z3="4.63019"
                        zFract="0.14512707"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a61" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a41 a64" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a64" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
               </bondArray>
               <formula concise="Cu60O4">
                  <atomArray count="60 4" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3876.7575999999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.4O">
                  <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:64CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3O1O3O4/rB:;;;;s5;s2s6;;s2s4s6;s7;;s8s11;s7s10;s11;s6s13s14;s11;s6s8s14s16;s12s16;s4s12;s6s11s19;s2;;s7s21;s4;;s2;s2s4s5;;s12;;;;s14s20;;s34;;;;s5;;;;;;s10;;s38s45;s45;s5s33s34;s35s47s49;s38;s10s48;s5s6s7s10s15s49s52;s5s20s49;s48s51;s35s38s47s55;s35s42s56;s39s42s49s52s56;s52s55s58;s15s33s45s50s53;s19s25s30;s51;s32s36s59;s39s41s42s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
