<?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">2022-08-03T22:13:25.000</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="3.05875397"
                        xFract="0.24620133"
                        y3="0.85023835"
                        yFract="0.0903544"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.82120195"
                        xFract="0.24620133"
                        y3="7.90776696"
                        yFract="0.8403544"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.90038596"
                        xFract="0.24620133"
                        y3="5.55525743"
                        yFract="0.5903544"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.70242588"
                        xFract="0.57953466"
                        y3="7.51568201"
                        yFract="0.79868773"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.78160989"
                        xFract="0.57953466"
                        y3="5.16317247"
                        yFract="0.54868773"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.74201789"
                        xFract="0.57953466"
                        y3="6.33942724"
                        yFract="0.67368773"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.86079395"
                        xFract="0.24620133"
                        y3="6.73151219"
                        yFract="0.7153544"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.66283388"
                        xFract="0.57953466"
                        y3="8.69193678"
                        yFract="0.92368773"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.78160995"
                        xFract="0.24620133"
                        y3="9.08402173"
                        yFract="0.9653544"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.90038596"
                        xFract="0.24620133"
                        y3="5.55525743"
                        yFract="0.5903544"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.62324182"
                        xFract="0.91286799"
                        y3="5.94734229"
                        yFract="0.63202106"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.58364982"
                        xFract="0.91286799"
                        y3="7.12359705"
                        yFract="0.75702106"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.82120195"
                        xFract="0.24620133"
                        y3="7.90776696"
                        yFract="0.8403544"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="12.66283382"
                        xFract="0.91286799"
                        y3="4.77108752"
                        yFract="0.50702106"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.78160989"
                        xFract="0.57953466"
                        y3="5.16317247"
                        yFract="0.54868773"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="14.58364982"
                        xFract="0.91286799"
                        y3="7.12359705"
                        yFract="0.75702106"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.70242588"
                        xFract="0.57953466"
                        y3="7.51568201"
                        yFract="0.79868773"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.54405781"
                        xFract="0.91286799"
                        y3="8.29985182"
                        yFract="0.88202106"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.62324182"
                        xFract="0.91286799"
                        y3="5.94734229"
                        yFract="0.63202106"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.66283382"
                        xFract="0.91286799"
                        y3="4.77108752"
                        yFract="0.50702106"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.86079395"
                        xFract="0.24620133"
                        y3="6.73151219"
                        yFract="0.7153544"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.78160989"
                        xFract="0.57953466"
                        y3="5.16317247"
                        yFract="0.54868773"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.90038596"
                        xFract="0.24620133"
                        y3="5.55525743"
                        yFract="0.5903544"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="12.66283388"
                        xFract="0.57953466"
                        y3="8.69193678"
                        yFract="0.92368773"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="12.66283382"
                        xFract="0.91286799"
                        y3="4.77108752"
                        yFract="0.50702106"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.78160995"
                        xFract="0.24620133"
                        y3="9.08402173"
                        yFract="0.9653544"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.74201789"
                        xFract="0.57953466"
                        y3="6.33942724"
                        yFract="0.67368773"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.70242588"
                        xFract="0.57953466"
                        y3="7.51568201"
                        yFract="0.79868773"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="15.54405781"
                        xFract="0.91286799"
                        y3="8.29985182"
                        yFract="0.88202106"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="14.58364982"
                        xFract="0.91286799"
                        y3="7.12359705"
                        yFract="0.75702106"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.82120195"
                        xFract="0.24620133"
                        y3="7.90776696"
                        yFract="0.8403544"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.05875397"
                        xFract="0.24620133"
                        y3="0.85023835"
                        yFract="0.0903544"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.70242583"
                        xFract="0.91286799"
                        y3="3.59483275"
                        yFract="0.38202106"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.78160983"
                        xFract="0.91286799"
                        y3="1.24232321"
                        yFract="0.13202106"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.82120184"
                        xFract="0.91286799"
                        y3="0.06606844"
                        yFract="0.00702106"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.01916197"
                        xFract="0.24620133"
                        y3="2.02649312"
                        yFract="0.2153544"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.9399779"
                        xFract="0.57953466"
                        y3="0.4581534"
                        yFract="0.04868773"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.9399779"
                        xFract="0.57953466"
                        y3="0.4581534"
                        yFract="0.04868773"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.82120189"
                        xFract="0.57953466"
                        y3="3.9869177"
                        yFract="0.42368773"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.82120184"
                        xFract="0.91286799"
                        y3="0.06606844"
                        yFract="0.00702106"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.93997796"
                        xFract="0.24620133"
                        y3="4.37900266"
                        yFract="0.4653544"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.9003859"
                        xFract="0.57953466"
                        y3="1.63440817"
                        yFract="0.17368773"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.8607939"
                        xFract="0.57953466"
                        y3="2.81066293"
                        yFract="0.29868773"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.74201783"
                        xFract="0.91286799"
                        y3="2.41857798"
                        yFract="0.25702106"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.8607939"
                        xFract="0.57953466"
                        y3="2.81066293"
                        yFract="0.29868773"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.97956996"
                        xFract="0.24620133"
                        y3="3.20274789"
                        yFract="0.3403544"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.82120184"
                        xFract="0.91286799"
                        y3="0.06606844"
                        yFract="0.00702106"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.97956996"
                        xFract="0.24620133"
                        y3="3.20274789"
                        yFract="0.3403544"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.74201783"
                        xFract="0.91286799"
                        y3="2.41857798"
                        yFract="0.25702106"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.78160983"
                        xFract="0.91286799"
                        y3="1.24232321"
                        yFract="0.13202106"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="3.05875397"
                        xFract="0.24620133"
                        y3="0.85023835"
                        yFract="0.0903544"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.93997796"
                        xFract="0.24620133"
                        y3="4.37900266"
                        yFract="0.4653544"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.82120189"
                        xFract="0.57953466"
                        y3="3.9869177"
                        yFract="0.42368773"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="11.70242583"
                        xFract="0.91286799"
                        y3="3.59483275"
                        yFract="0.38202106"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="4.01916197"
                        xFract="0.24620133"
                        y3="2.02649312"
                        yFract="0.2153544"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.9003859"
                        xFract="0.57953466"
                        y3="1.63440817"
                        yFract="0.17368773"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.9399779"
                        xFract="0.57953466"
                        y3="0.4581534"
                        yFract="0.04868773"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.8607939"
                        xFract="0.57953466"
                        y3="2.81066293"
                        yFract="0.29868773"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.97956996"
                        xFract="0.24620133"
                        y3="3.20274789"
                        yFract="0.3403544"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="10.74201783"
                        xFract="0.91286799"
                        y3="2.41857798"
                        yFract="0.25702106"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a61"
                        x3="4.49936591"
                        xFract="0.32953466"
                        y3="1.63440817"
                        yFract="0.17368773"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="O"
                        id="a62"
                        x3="6.4201819"
                        xFract="0.32953466"
                        y3="3.9869177"
                        yFract="0.42368773"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="O"
                        id="a63"
                        x3="5.45977385"
                        xFract="0.16286799"
                        y3="4.77108752"
                        yFract="0.50702106"
                        z3="11.64401393"
                        zFract="0.36496594"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a10 a63" order="S"/>
                  <bond atomRefs2="a23 a62" order="S"/>
                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a52 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
               </bondArray>
               <formula concise="Cu60O3">
                  <atomArray count="60 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3860.7581999999966</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.3O">
                  <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/rA:63CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3O4O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s38s48s51;s23s52s58s59;s10s48s52;/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">678.0000</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 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-202.85448523</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-202.84378658</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-202.84913591</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2922</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4752867E+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="3.05875"
                        xFract="0.24620078"
                        y3="0.85024"
                        yFract="0.09035458"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.82965"
                        xFract="0.24991512"
                        y3="7.87443"
                        yFract="0.8368117"
                        z3="7.15803"
                        zFract="0.22435881"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.90039"
                        xFract="0.24620153"
                        y3="5.55526"
                        yFract="0.59035467"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.80154"
                        xFract="0.59764651"
                        y3="7.42403"
                        yFract="0.78894792"
                        z3="8.13879"
                        zFract="0.25509942"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.04345"
                        xFract="0.59548017"
                        y3="5.2963"
                        yFract="0.56283513"
                        z3="8.01289"
                        zFract="0.25115325"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.73193"
                        xFract="0.57172956"
                        y3="6.41888"
                        yFract="0.68213113"
                        z3="10.35453"
                        zFract="0.3245488"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.06573"
                        xFract="0.22910355"
                        y3="7.18362"
                        yFract="0.76339967"
                        z3="9.58419"
                        zFract="0.30040353"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.65855"
                        xFract="0.60186912"
                        y3="8.42398"
                        yFract="0.8952121"
                        z3="10.36343"
                        zFract="0.32482776"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.82649"
                        xFract="0.24859778"
                        y3="9.1108"
                        yFract="0.96820011"
                        z3="9.69962"
                        zFract="0.30402153"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="7.43687"
                        xFract="0.29827878"
                        y3="5.59975"
                        yFract="0.5950826"
                        z3="11.40457"
                        zFract="0.35746089"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.6884"
                        xFract="0.91918333"
                        y3="5.95286"
                        yFract="0.63260742"
                        z3="11.01191"
                        zFract="0.34515349"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.43236"
                        xFract="0.86190927"
                        y3="7.53771"
                        yFract="0.80102863"
                        z3="8.88718"
                        zFract="0.27855669"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.95968"
                        xFract="0.25744271"
                        y3="7.94514"
                        yFract="0.84432601"
                        z3="11.79214"
                        zFract="0.36960875"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="12.24772"
                        xFract="0.84182122"
                        y3="5.09837"
                        yFract="0.5418012"
                        z3="12.75088"
                        zFract="0.39965917"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.67356"
                        xFract="0.5617306"
                        y3="5.24026"
                        yFract="0.55687978"
                        z3="12.35563"
                        zFract="0.38727059"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.94121"
                        xFract="0.81726729"
                        y3="7.46128"
                        yFract="0.79290646"
                        z3="12.73808"
                        zFract="0.39925797"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.59137"
                        xFract="0.57453633"
                        y3="7.43846"
                        yFract="0.79048139"
                        z3="12.2414"
                        zFract="0.3836902"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.61666"
                        xFract="0.92391925"
                        y3="8.25878"
                        yFract="0.87765638"
                        z3="10.90614"
                        zFract="0.34183828"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.62324"
                        xFract="0.91286799"
                        y3="5.94734"
                        yFract="0.63202082"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.23393"
                        xFract="0.86188752"
                        y3="4.84545"
                        yFract="0.51492352"
                        z3="8.88304"
                        zFract="0.27842693"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.86079"
                        xFract="0.2462011"
                        y3="6.73151"
                        yFract="0.71535417"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.78161"
                        xFract="0.57953488"
                        y3="5.16317"
                        yFract="0.54868747"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.90733"
                        xFract="0.23938666"
                        y3="5.64392"
                        yFract="0.59977653"
                        z3="6.98991"
                        zFract="0.21908932"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="12.66283"
                        xFract="0.57953398"
                        y3="8.69194"
                        yFract="0.92368807"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="12.66283"
                        xFract="0.91286738"
                        y3="4.77109"
                        yFract="0.50702132"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.78161"
                        xFract="0.24620148"
                        y3="9.08402"
                        yFract="0.96535422"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.74202"
                        xFract="0.57953465"
                        y3="6.33943"
                        yFract="0.67368802"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.70243"
                        xFract="0.57953526"
                        y3="7.51568"
                        yFract="0.79868752"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="15.54406"
                        xFract="0.91286837"
                        y3="8.29985"
                        yFract="0.88202087"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="14.58365"
                        xFract="0.91286776"
                        y3="7.1236"
                        yFract="0.75702137"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.8212"
                        xFract="0.24620087"
                        y3="7.90777"
                        yFract="0.84035472"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.14859"
                        xFract="0.25817872"
                        y3="0.81938"
                        yFract="0.0870751"
                        z3="7.14278"
                        zFract="0.22388082"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.65592"
                        xFract="0.90928161"
                        y3="3.58006"
                        yFract="0.38045117"
                        z3="10.82998"
                        zFract="0.33945114"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.78161"
                        xFract="0.91286828"
                        y3="1.24232"
                        yFract="0.13202072"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.7661"
                        xFract="0.91321509"
                        y3="-0.0055"
                        yFract="-0.00058448"
                        z3="8.89407"
                        zFract="0.27877265"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.01916"
                        xFract="0.24620139"
                        y3="2.02649"
                        yFract="0.21535407"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.93998"
                        xFract="0.57953517"
                        y3="0.45815"
                        yFract="0.04868737"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="6.0277"
                        xFract="0.58199336"
                        y3="0.53667"
                        yFract="0.05703165"
                        z3="12.40248"
                        zFract="0.38873904"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.8212"
                        xFract="0.57953427"
                        y3="3.98692"
                        yFract="0.42368797"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.8212"
                        xFract="0.91286767"
                        y3="0.06607"
                        yFract="0.00702123"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.93998"
                        xFract="0.24620177"
                        y3="4.3790"
                        yFract="0.46535412"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.90039"
                        xFract="0.57953493"
                        y3="1.63441"
                        yFract="0.17368792"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.86079"
                        xFract="0.5795345"
                        y3="2.81066"
                        yFract="0.29868742"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.74202"
                        xFract="0.91286804"
                        y3="2.41858"
                        yFract="0.25702127"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="8.19185"
                        xFract="0.63369318"
                        y3="2.57908"
                        yFract="0.27407753"
                        z3="12.23568"
                        zFract="0.38351092"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.97957"
                        xFract="0.24620115"
                        y3="3.20275"
                        yFract="0.34035462"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.51606"
                        xFract="0.8611783"
                        y3="0.30035"
                        yFract="0.03191804"
                        z3="12.8951"
                        zFract="0.40417955"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="5.00502"
                        xFract="0.2634644"
                        y3="3.03086"
                        yFract="0.32208796"
                        z3="12.11167"
                        zFract="0.37962399"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.76619"
                        xFract="0.91004315"
                        y3="2.48141"
                        yFract="0.26369819"
                        z3="8.92093"
                        zFract="0.27961454"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="10.07462"
                        xFract="0.96099922"
                        y3="1.03504"
                        yFract="0.10999318"
                        z3="11.02956"
                        zFract="0.34570671"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.96085"
                        xFract="0.23995447"
                        y3="0.80381"
                        yFract="0.08542048"
                        z3="11.85598"
                        zFract="0.37160973"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="6.05556"
                        xFract="0.26501708"
                        y3="4.29924"
                        yFract="0.45687806"
                        z3="9.77634"
                        zFract="0.30642622"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="9.15847"
                        xFract="0.62369729"
                        y3="3.88052"
                        yFract="0.4123809"
                        z3="10.33637"
                        zFract="0.3239796"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="11.70243"
                        xFract="0.91286866"
                        y3="3.59483"
                        yFract="0.38202077"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="3.51657"
                        xFract="0.22642723"
                        y3="1.64354"
                        yFract="0.17465817"
                        z3="9.44621"
                        zFract="0.29607873"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="7.36377"
                        xFract="0.66547314"
                        y3="1.19108"
                        yFract="0.12657547"
                        z3="10.45871"
                        zFract="0.32781418"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.84821"
                        xFract="0.58987095"
                        y3="0.22418"
                        yFract="0.0238235"
                        z3="8.06644"
                        zFract="0.2528317"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="8.01981"
                        xFract="0.60810305"
                        y3="2.66938"
                        yFract="0.28367366"
                        z3="8.09711"
                        zFract="0.25379301"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="4.92568"
                        xFract="0.24323398"
                        y3="3.17165"
                        yFract="0.33704964"
                        z3="7.05729"
                        zFract="0.22120125"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="10.55902"
                        xFract="0.86492194"
                        y3="2.75842"
                        yFract="0.2931359"
                        z3="12.92528"
                        zFract="0.4051255"/>
                  <atom elementType="O"
                        id="a61"
                        x3="4.47821"
                        xFract="0.34654352"
                        y3="1.40843"
                        yFract="0.14967314"
                        z3="12.77905"
                        zFract="0.40054212"/>
                  <atom elementType="O"
                        id="a62"
                        x3="6.41218"
                        xFract="0.33432592"
                        y3="3.92076"
                        yFract="0.41665718"
                        z3="8.08992"
                        zFract="0.25356765"/>
                  <atom elementType="O"
                        id="a63"
                        x3="5.62595"
                        xFract="0.18944309"
                        y3="4.66202"
                        yFract="0.49543051"
                        z3="11.49896"
                        zFract="0.36041942"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a63" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a23 a62" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" 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 a61" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a52 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
               </bondArray>
               <formula concise="Cu60O3">
                  <atomArray count="60 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3860.7581999999966</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.3O">
                  <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/rA:63CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3O4O3/rB:;;;;s4s5;s2;s4;s7;s7;;s8;s7s9;s11;s6s10s14;s11;s6s8s14s16;s12s16;;s5s6;;;;;;;;;;;;;s14s20;;;;;;;;;;;;;;s38s45;;s33;s47s49;;s10;s10s15s33s45s49;;s32s51;s35s38s45;;;;s33s45s50;s38s48s51;s23s52s58s59;s10s48s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
