<?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">2022-08-04T00:56:58.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.074153507141149</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.158932534</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.4374123"
                        xFract="0.13327941"
                        y3="1.41732523"
                        yFract="0.26943445"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.54864265"
                        xFract="0.71661275"
                        y3="4.92423941"
                        yFract="0.93610112"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.5115658"
                        xFract="0.63327941"
                        y3="1.41732523"
                        yFract="0.26943445"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.03010427"
                        xFract="0.71661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.06718102"
                        xFract="0.96661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.54864265"
                        xFract="0.71661275"
                        y3="4.92423941"
                        yFract="0.93610112"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.5857194"
                        xFract="0.96661275"
                        y3="4.92423941"
                        yFract="0.93610112"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.06718093"
                        xFract="0.88327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.03010418"
                        xFract="0.63327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.54864256"
                        xFract="0.88327941"
                        y3="1.41732523"
                        yFract="0.26943445"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.5115658"
                        xFract="0.63327941"
                        y3="1.41732523"
                        yFract="0.26943445"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.99302749"
                        xFract="0.54994608"
                        y3="0.54059673"
                        yFract="0.10276779"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.51156586"
                        xFract="0.54994608"
                        y3="3.17078235"
                        yFract="0.60276779"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.54864262"
                        xFract="0.79994608"
                        y3="3.17078235"
                        yFract="0.60276779"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.03010424"
                        xFract="0.79994608"
                        y3="0.54059673"
                        yFract="0.10276779"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.54864256"
                        xFract="0.88327941"
                        y3="1.41732523"
                        yFract="0.26943445"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.03010427"
                        xFract="0.71661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.03010418"
                        xFract="0.63327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.5857194"
                        xFract="0.96661275"
                        y3="4.92423941"
                        yFract="0.93610112"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.06718093"
                        xFract="0.88327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.06718102"
                        xFract="0.96661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.95595073"
                        xFract="0.29994608"
                        y3="0.54059673"
                        yFract="0.10276779"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.91887398"
                        xFract="0.04994608"
                        y3="0.54059673"
                        yFract="0.10276779"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.43741236"
                        xFract="0.04994608"
                        y3="3.17078235"
                        yFract="0.60276779"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.47448911"
                        xFract="0.29994608"
                        y3="3.17078235"
                        yFract="0.60276779"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.95595067"
                        xFract="0.13327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.47448905"
                        xFract="0.38327941"
                        y3="1.41732523"
                        yFract="0.26943445"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.95595076"
                        xFract="0.21661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.95595067"
                        xFract="0.13327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.4374123"
                        xFract="0.13327941"
                        y3="1.41732523"
                        yFract="0.26943445"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.99302743"
                        xFract="0.38327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.47448914"
                        xFract="0.21661275"
                        y3="4.92423941"
                        yFract="0.93610112"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.99302743"
                        xFract="0.38327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.51156589"
                        xFract="0.46661275"
                        y3="4.92423941"
                        yFract="0.93610112"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.47448914"
                        xFract="0.21661275"
                        y3="4.92423941"
                        yFract="0.93610112"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.99302752"
                        xFract="0.46661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.51156589"
                        xFract="0.46661275"
                        y3="4.92423941"
                        yFract="0.93610112"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.95595076"
                        xFract="0.21661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.99302752"
                        xFract="0.46661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.47448905"
                        xFract="0.38327941"
                        y3="1.41732523"
                        yFract="0.26943445"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="O"
                        id="a41"
                        x3="6.99302749"
                        xFract="0.54994608"
                        y3="0.54059673"
                        yFract="0.10276779"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="O"
                        id="a42"
                        x3="10.03010427"
                        xFract="0.71661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="O"
                        id="a43"
                        x3="6.99302749"
                        xFract="0.54994608"
                        y3="0.54059673"
                        yFract="0.10276779"
                        z3="8.81934754"
                        zFract="0.31319893"/>
                  <atom elementType="O"
                        id="a44"
                        x3="13.06718093"
                        xFract="0.88327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="3.85982204"
                        zFract="0.13707274"/>
                  <atom elementType="O"
                        id="a45"
                        x3="6.99302749"
                        xFract="0.54994608"
                        y3="0.54059673"
                        yFract="0.10276779"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="O"
                        id="a46"
                        x3="6.99302743"
                        xFract="0.38327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="11.29911043"
                        zFract="0.40126203"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.95595076"
                        xFract="0.21661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.91887398"
                        xFract="0.04994608"
                        y3="0.54059673"
                        yFract="0.10276779"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="O"
                        id="a49"
                        x3="6.99302743"
                        xFract="0.38327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="O"
                        id="a50"
                        x3="3.95595076"
                        xFract="0.21661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="6.33958493"
                        zFract="0.22513584"/>
                  <atom elementType="O"
                        id="a51"
                        x3="0.91887398"
                        xFract="0.04994608"
                        y3="0.54059673"
                        yFract="0.10276779"
                        z3="8.81934754"
                        zFract="0.31319893"/>
                  <atom elementType="O"
                        id="a52"
                        x3="3.95595076"
                        xFract="0.21661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="O"
                        id="a53"
                        x3="0.91887398"
                        xFract="0.04994608"
                        y3="0.54059673"
                        yFract="0.10276779"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="O"
                        id="a54"
                        x3="10.03010427"
                        xFract="0.71661275"
                        y3="2.29405379"
                        yFract="0.43610112"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="O"
                        id="a55"
                        x3="13.06718093"
                        xFract="0.88327941"
                        y3="4.04751085"
                        yFract="0.76943445"
                        z3="11.29911043"
                        zFract="0.40126203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a54" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a55" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a55" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a10 a54" order="S"/>
                  <bond atomRefs2="a11 a54" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
               </bondArray>
               <formula concise="Cu40O15">
                  <atomArray count="40 15" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2781.831000000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.15O">
                  <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/rA:55CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO4O3O4O1O4O4O0O3O4OO4O1O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s12s39;s3s16s17s18;s11s12s40;s2s19s20s21;s36;s33s34s35s36;s26s30s38s40;;s13s25s33;s22s24s25s28;s23s30;s1s27s28s29;s23;s4s9s10s11;s5s6s7s8;/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">530.0000</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">40 15</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">3 6 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="8">1 2 3 4 5 6 7 8</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">-230.34008128</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-230.34008128</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-230.34008128</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.6677</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6640495E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.074153507141149</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.158932534</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.43741"
                        xFract="0.13327899"
                        y3="1.41733"
                        yFract="0.26943536"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.54864"
                        xFract="0.7166125"
                        y3="4.92424"
                        yFract="0.93610123"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.51157"
                        xFract="0.63327953"
                        y3="1.41733"
                        yFract="0.26943536"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.57932"
                        xFract="0.77689145"
                        y3="1.97697"
                        yFract="0.37582328"
                        z3="11.59344"
                        zFract="0.41171447"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.06775"
                        xFract="0.96635798"
                        y3="2.3004"
                        yFract="0.43730754"
                        z3="11.42257"
                        zFract="0.40564641"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.55458"
                        xFract="0.71726447"
                        y3="4.92081"
                        yFract="0.93544919"
                        z3="11.38238"
                        zFract="0.40421916"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.58051"
                        xFract="0.96635832"
                        y3="4.92057"
                        yFract="0.93540356"
                        z3="11.42257"
                        zFract="0.40564641"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.83931"
                        xFract="0.85826962"
                        y3="4.17907"
                        yFract="0.79444393"
                        z3="8.61394"
                        zFract="0.30590435"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.08285"
                        xFract="0.64049132"
                        y3="3.98712"
                        yFract="0.75795411"
                        z3="9.07088"
                        zFract="0.32213153"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.3855"
                        xFract="0.86537355"
                        y3="1.51152"
                        yFract="0.28734094"
                        z3="8.90875"
                        zFract="0.31637385"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.59024"
                        xFract="0.64049102"
                        y3="1.40185"
                        yFract="0.2664926"
                        z3="9.07088"
                        zFract="0.32213153"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.16426"
                        xFract="0.56873991"
                        y3="0.44173"
                        yFract="0.08397316"
                        z3="6.89145"
                        zFract="0.24473406"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.85166"
                        xFract="0.58727295"
                        y3="2.97443"
                        yFract="0.56544108"
                        z3="6.55313"
                        zFract="0.2327194"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.44031"
                        xFract="0.79572084"
                        y3="3.07205"
                        yFract="0.58399871"
                        z3="6.67353"
                        zFract="0.23699513"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.06144"
                        xFract="0.79572071"
                        y3="0.68378"
                        yFract="0.12998702"
                        z3="6.67353"
                        zFract="0.23699513"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.54864"
                        xFract="0.88327897"
                        y3="1.41733"
                        yFract="0.26943536"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.0301"
                        xFract="0.71661258"
                        y3="2.29405"
                        yFract="0.4361004"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.0301"
                        xFract="0.63327911"
                        y3="4.04751"
                        yFract="0.76943429"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.58572"
                        xFract="0.96661277"
                        y3="4.92424"
                        yFract="0.93610123"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.06718"
                        xFract="0.88327937"
                        y3="4.04751"
                        yFract="0.76943429"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.06718"
                        xFract="0.96661285"
                        y3="2.29405"
                        yFract="0.4361004"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.96021"
                        xFract="0.30233393"
                        y3="0.49773"
                        yFract="0.0946188"
                        z3="6.68317"
                        zFract="0.23733748"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.76198"
                        xFract="0.03272621"
                        y3="0.63118"
                        yFract="0.11998773"
                        z3="6.91027"
                        zFract="0.24540241"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.05423"
                        xFract="0.00789016"
                        y3="3.39201"
                        yFract="0.64482331"
                        z3="6.78013"
                        zFract="0.24078079"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.51374"
                        xFract="0.3023336"
                        y3="3.18853"
                        yFract="0.60614163"
                        z3="6.68317"
                        zFract="0.23733748"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.92772"
                        xFract="0.13171982"
                        y3="4.03143"
                        yFract="0.76637747"
                        z3="9.09185"
                        zFract="0.32287623"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.47449"
                        xFract="0.38327926"
                        y3="1.41733"
                        yFract="0.26943536"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.95595"
                        xFract="0.21661287"
                        y3="2.29405"
                        yFract="0.4361004"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.95595"
                        xFract="0.1332794"
                        y3="4.04751"
                        yFract="0.76943429"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.43723"
                        xFract="0.13172056"
                        y3="1.44981"
                        yFract="0.27560983"
                        z3="9.09185"
                        zFract="0.32287623"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.99303"
                        xFract="0.38327966"
                        y3="4.04751"
                        yFract="0.76943429"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.47449"
                        xFract="0.21661279"
                        y3="4.92424"
                        yFract="0.93610123"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.0328"
                        xFract="0.38764455"
                        y3="4.02455"
                        yFract="0.76506958"
                        z3="9.10687"
                        zFract="0.32340963"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.52975"
                        xFract="0.46546194"
                        y3="4.97995"
                        yFract="0.94669174"
                        z3="11.44594"
                        zFract="0.40647635"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.33745"
                        xFract="0.20157202"
                        y3="5.00336"
                        yFract="0.951142"
                        z3="11.49444"
                        zFract="0.40819871"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.95388"
                        xFract="0.46546256"
                        y3="2.25045"
                        yFract="0.42781201"
                        z3="11.44594"
                        zFract="0.40647635"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.51157"
                        xFract="0.46661306"
                        y3="4.92424"
                        yFract="0.93610123"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.46898"
                        xFract="0.16316527"
                        y3="2.57521"
                        yFract="0.4895491"
                        z3="11.51649"
                        zFract="0.40898177"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.99303"
                        xFract="0.46661313"
                        y3="2.29405"
                        yFract="0.4361004"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.48516"
                        xFract="0.3844508"
                        y3="1.41116"
                        yFract="0.26826244"
                        z3="9.20113"
                        zFract="0.32675706"/>
                  <atom elementType="O"
                        id="a41"
                        x3="6.99303"
                        xFract="0.54994613"
                        y3="0.5406"
                        yFract="0.10276841"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="O"
                        id="a42"
                        x3="10.0301"
                        xFract="0.71661258"
                        y3="2.29405"
                        yFract="0.4361004"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="O"
                        id="a43"
                        x3="7.01544"
                        xFract="0.55240581"
                        y3="0.52766"
                        yFract="0.10030851"
                        z3="8.69189"
                        zFract="0.30867257"/>
                  <atom elementType="O"
                        id="a44"
                        x3="13.06718"
                        xFract="0.88327937"
                        y3="4.04751"
                        yFract="0.76943429"
                        z3="3.85982"
                        zFract="0.13707267"/>
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                        x3="7.03571"
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                        y3="0.51595"
                        yFract="0.09808243"
                        z3="12.05585"
                        zFract="0.4281359"/>
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                        y3="4.08957"
                        yFract="0.77742992"
                        z3="11.01146"
                        zFract="0.39104678"/>
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                        yFract="0.43536281"
                        z3="9.69174"
                        zFract="0.34417995"/>
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                        yFract="0.45147004"
                        z3="6.34293"
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                        y3="0.57943"
                        yFract="0.11015002"
                        z3="8.73861"
                        zFract="0.31033172"/>
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                        y3="2.29405"
                        yFract="0.4361004"
                        z3="2.61994"
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                        zFract="0.37982512"/>
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                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
               </bondArray>
               <formula concise="Cu40O15">
                  <atomArray count="40 15" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2781.831000000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.15O">
                  <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/rA:55CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO4O3O4O1O4O4O0O3O4OO4O1O4O4/rB:;;;s4;;;;;;;;;s8s13;s13;;s13;;;;;;;;;;;;;;;;;;;;;;;;s12s39;s3s16s17s18;s11s12s40;s2s19s20s21;s36;s33s34s35s36;s26s30s38s40;;s13s25s33;s22s24s25s28;s23s30;s1s27s28s29;s23;s4s9s10s11;s5s6s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
