<?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">2022-08-04T00:56:54.000</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="2.45487937"
                        xFract="0.1351965"
                        y3="1.40724068"
                        yFract="0.26751737"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.56610957"
                        xFract="0.71852983"
                        y3="4.91415481"
                        yFract="0.93418403"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.52903288"
                        xFract="0.6351965"
                        y3="1.40724068"
                        yFract="0.26751737"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.0475712"
                        xFract="0.71852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.08464795"
                        xFract="0.96852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.56610957"
                        xFract="0.71852983"
                        y3="4.91415481"
                        yFract="0.93418403"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.60318633"
                        xFract="0.96852983"
                        y3="4.91415481"
                        yFract="0.93418403"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.08464801"
                        xFract="0.8851965"
                        y3="4.0374263"
                        yFract="0.76751737"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.04757126"
                        xFract="0.6351965"
                        y3="4.0374263"
                        yFract="0.76751737"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.56610964"
                        xFract="0.8851965"
                        y3="1.40724068"
                        yFract="0.26751737"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.52903288"
                        xFract="0.6351965"
                        y3="1.40724068"
                        yFract="0.26751737"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.01049454"
                        xFract="0.55186317"
                        y3="0.53051212"
                        yFract="0.1008507"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.52903291"
                        xFract="0.55186317"
                        y3="3.16069774"
                        yFract="0.6008507"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.56610967"
                        xFract="0.80186317"
                        y3="3.16069774"
                        yFract="0.6008507"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.04757129"
                        xFract="0.80186317"
                        y3="0.53051212"
                        yFract="0.1008507"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.56610964"
                        xFract="0.8851965"
                        y3="1.40724068"
                        yFract="0.26751737"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.0475712"
                        xFract="0.71852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.04757126"
                        xFract="0.6351965"
                        y3="4.0374263"
                        yFract="0.76751737"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.60318633"
                        xFract="0.96852983"
                        y3="4.91415481"
                        yFract="0.93418403"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.08464801"
                        xFract="0.8851965"
                        y3="4.0374263"
                        yFract="0.76751737"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.08464795"
                        xFract="0.96852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.97341778"
                        xFract="0.30186317"
                        y3="0.53051212"
                        yFract="0.1008507"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.93634103"
                        xFract="0.05186317"
                        y3="0.53051212"
                        yFract="0.1008507"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.4548794"
                        xFract="0.05186317"
                        y3="3.16069774"
                        yFract="0.6008507"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.49195616"
                        xFract="0.30186317"
                        y3="3.16069774"
                        yFract="0.6008507"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.97341775"
                        xFract="0.1351965"
                        y3="4.0374263"
                        yFract="0.76751737"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.49195613"
                        xFract="0.3851965"
                        y3="1.40724068"
                        yFract="0.26751737"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.97341769"
                        xFract="0.21852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.97341775"
                        xFract="0.1351965"
                        y3="4.0374263"
                        yFract="0.76751737"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.45487937"
                        xFract="0.1351965"
                        y3="1.40724068"
                        yFract="0.26751737"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.0104945"
                        xFract="0.3851965"
                        y3="4.0374263"
                        yFract="0.76751737"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.49195607"
                        xFract="0.21852983"
                        y3="4.91415481"
                        yFract="0.93418403"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.0104945"
                        xFract="0.3851965"
                        y3="4.0374263"
                        yFract="0.76751737"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.52903282"
                        xFract="0.46852983"
                        y3="4.91415481"
                        yFract="0.93418403"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.49195607"
                        xFract="0.21852983"
                        y3="4.91415481"
                        yFract="0.93418403"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.01049444"
                        xFract="0.46852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.52903282"
                        xFract="0.46852983"
                        y3="4.91415481"
                        yFract="0.93418403"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.97341769"
                        xFract="0.21852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.01049444"
                        xFract="0.46852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.49195613"
                        xFract="0.3851965"
                        y3="1.40724068"
                        yFract="0.26751737"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.01049454"
                        xFract="0.55186317"
                        y3="0.53051212"
                        yFract="0.1008507"
                        z3="5.71964407"
                        zFract="0.20312006"/>
                  <atom elementType="O"
                        id="a42"
                        x3="10.0475712"
                        xFract="0.71852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="3.23988146"
                        zFract="0.11505697"/>
                  <atom elementType="O"
                        id="a43"
                        x3="7.01049454"
                        xFract="0.55186317"
                        y3="0.53051212"
                        yFract="0.1008507"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="O"
                        id="a44"
                        x3="7.01049454"
                        xFract="0.55186317"
                        y3="0.53051212"
                        yFract="0.1008507"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a45"
                        x3="10.0475712"
                        xFract="0.71852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="O"
                        id="a46"
                        x3="13.08464801"
                        xFract="0.8851965"
                        y3="4.0374263"
                        yFract="0.76751737"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="O"
                        id="a47"
                        x3="7.01049454"
                        xFract="0.55186317"
                        y3="0.53051212"
                        yFract="0.1008507"
                        z3="13.15893246"
                        zFract="0.46730935"/>
                  <atom elementType="O"
                        id="a48"
                        x3="7.0104945"
                        xFract="0.3851965"
                        y3="4.0374263"
                        yFract="0.76751737"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="O"
                        id="a49"
                        x3="3.97341769"
                        xFract="0.21852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="10.67916985"
                        zFract="0.37924626"/>
                  <atom elementType="O"
                        id="a50"
                        x3="0.93634103"
                        xFract="0.05186317"
                        y3="0.53051212"
                        yFract="0.1008507"
                        z3="13.15893246"
                        zFract="0.46730935"/>
                  <atom elementType="O"
                        id="a51"
                        x3="3.97341769"
                        xFract="0.21852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="O"
                        id="a52"
                        x3="7.0104945"
                        xFract="0.3851965"
                        y3="4.0374263"
                        yFract="0.76751737"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="O"
                        id="a53"
                        x3="3.97341769"
                        xFract="0.21852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="3.23988146"
                        zFract="0.11505697"/>
                  <atom elementType="O"
                        id="a54"
                        x3="0.93634103"
                        xFract="0.05186317"
                        y3="0.53051212"
                        yFract="0.1008507"
                        z3="5.71964407"
                        zFract="0.20312006"/>
                  <atom elementType="O"
                        id="a55"
                        x3="10.0475712"
                        xFract="0.71852983"
                        y3="2.28396919"
                        yFract="0.43418403"
                        z3="10.67916985"
                        zFract="0.37924626"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a2 a46" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a55" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a10 a55" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a43" 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:55CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO4O3OO4O4O1O4O4O0O4O4O4O1O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s12s39;s3s16s17s18;s11s12s40;s3s27;s13s14s15s17;s2s19s20s21;s36;s33s34s35s36;s26s30s38s40;;s22s24s25s28;s31s32s37s39;s1s27s28s29;s23;s4s9s10s11;/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">-233.63026661</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-233.63026661</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-233.63026661</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.8597</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9927923E-02</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="2.45488"
                        xFract="0.13519658"
                        y3="1.40724"
                        yFract="0.26751724"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.56611"
                        xFract="0.71853009"
                        y3="4.91415"
                        yFract="0.93418312"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.52903"
                        xFract="0.6351963"
                        y3="1.40724"
                        yFract="0.26751724"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="9.57548"
                        xFract="0.66671568"
                        y3="2.55653"
                        yFract="0.48599802"
                        z3="11.6269"
                        zFract="0.41290273"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.61009"
                        xFract="0.91353945"
                        y3="2.61909"
                        yFract="0.49789072"
                        z3="11.68678"
                        zFract="0.41502923"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.63893"
                        xFract="0.7265223"
                        y3="4.87211"
                        yFract="0.92619128"
                        z3="11.6902"
                        zFract="0.41515068"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.07568"
                        xFract="0.9135388"
                        y3="5.15758"
                        yFract="0.98045932"
                        z3="11.68678"
                        zFract="0.41502923"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.11618"
                        xFract="0.88865734"
                        y3="4.01922"
                        yFract="0.76405634"
                        z3="9.55541"
                        zFract="0.3393385"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.40012"
                        xFract="0.6740416"
                        y3="3.8307"
                        yFract="0.72821857"
                        z3="9.54697"
                        zFract="0.33903878"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.13694"
                        xFract="0.94784787"
                        y3="1.07767"
                        yFract="0.20486577"
                        z3="9.38964"
                        zFract="0.33345156"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.88434"
                        xFract="0.67404217"
                        y3="1.20528"
                        yFract="0.22912451"
                        z3="9.54697"
                        zFract="0.33903878"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.04217"
                        xFract="0.55533943"
                        y3="0.51223"
                        yFract="0.09737526"
                        z3="7.54846"
                        zFract="0.26806627"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.3925"
                        xFract="0.53687781"
                        y3="3.23953"
                        yFract="0.61583676"
                        z3="7.44326"
                        zFract="0.26433033"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.9116"
                        xFract="0.83000446"
                        y3="3.16697"
                        yFract="0.60204306"
                        z3="7.45482"
                        zFract="0.26474086"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.21489"
                        xFract="0.83000504"
                        y3="0.22817"
                        yFract="0.04337527"
                        z3="7.45482"
                        zFract="0.26474086"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.56611"
                        xFract="0.88519656"
                        y3="1.40724"
                        yFract="0.26751724"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.04757"
                        xFract="0.71852969"
                        y3="2.28397"
                        yFract="0.43418418"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.04757"
                        xFract="0.63519622"
                        y3="4.03743"
                        yFract="0.76751807"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.60319"
                        xFract="0.96853036"
                        y3="4.91415"
                        yFract="0.93418312"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.08465"
                        xFract="0.88519649"
                        y3="4.03743"
                        yFract="0.76751807"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.08465"
                        xFract="0.96852996"
                        y3="2.28397"
                        yFract="0.43418418"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.02475"
                        xFract="0.31863157"
                        y3="0.26659"
                        yFract="0.05067893"
                        z3="7.40556"
                        zFract="0.2629915"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.29313"
                        xFract="0.09102242"
                        y3="0.32452"
                        yFract="0.06169146"
                        z3="7.55353"
                        zFract="0.26824632"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.32654"
                        xFract="0.03777754"
                        y3="3.23479"
                        yFract="0.61493569"
                        z3="7.54362"
                        zFract="0.26789439"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.74619"
                        xFract="0.31863165"
                        y3="3.24821"
                        yFract="0.61748684"
                        z3="7.40556"
                        zFract="0.2629915"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.27673"
                        xFract="0.15547066"
                        y3="4.13618"
                        yFract="0.78629051"
                        z3="9.42326"
                        zFract="0.3346455"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.49196"
                        xFract="0.38519685"
                        y3="1.40724"
                        yFract="0.26751724"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.97342"
                        xFract="0.21852998"
                        y3="2.28397"
                        yFract="0.43418418"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.97342"
                        xFract="0.13519651"
                        y3="4.03743"
                        yFract="0.76751807"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.52102"
                        xFract="0.15547119"
                        y3="1.09519"
                        yFract="0.20819633"
                        z3="9.42326"
                        zFract="0.3346455"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.01049"
                        xFract="0.38519595"
                        y3="4.03743"
                        yFract="0.76751807"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.49196"
                        xFract="0.21853038"
                        y3="4.91415"
                        yFract="0.93418312"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.00331"
                        xFract="0.38440817"
                        y3="4.04157"
                        yFract="0.76830509"
                        z3="9.41086"
                        zFract="0.33420514"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.56493"
                        xFract="0.473155"
                        y3="4.87901"
                        yFract="0.92750298"
                        z3="11.84412"
                        zFract="0.4206168"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.1856"
                        xFract="0.1849058"
                        y3="5.09103"
                        yFract="0.96780812"
                        z3="11.67749"
                        zFract="0.41469931"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.05888"
                        xFract="0.47315524"
                        y3="2.27045"
                        yFract="0.43161402"
                        z3="11.84412"
                        zFract="0.4206168"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.52903"
                        xFract="0.46852983"
                        y3="4.91415"
                        yFract="0.93418312"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.70358"
                        xFract="0.07915924"
                        y3="3.01711"
                        yFract="0.57355458"
                        z3="11.13271"
                        zFract="0.3953527"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.01049"
                        xFract="0.46852943"
                        y3="2.28397"
                        yFract="0.43418418"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.56139"
                        xFract="0.39281686"
                        y3="1.36716"
                        yFract="0.25989801"
                        z3="9.67197"
                        zFract="0.34347786"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.01049"
                        xFract="0.5518629"
                        y3="0.53051"
                        yFract="0.1008503"
                        z3="5.71964"
                        zFract="0.20311992"/>
                  <atom elementType="O"
                        id="a42"
                        x3="10.04757"
                        xFract="0.71852969"
                        y3="2.28397"
                        yFract="0.43418418"
                        z3="3.23988"
                        zFract="0.11505692"/>
                  <atom elementType="O"
                        id="a43"
                        x3="7.16662"
                        xFract="0.56899881"
                        y3="0.44037"
                        yFract="0.08371462"
                        z3="9.37849"
                        zFract="0.33305559"/>
                  <atom elementType="O"
                        id="a44"
                        x3="7.01049"
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                        yFract="0.1008503"
                        z3="2.0000"
                        zFract="0.07102542"/>
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                        zFract="0.15908842"/>
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                        yFract="0.09445151"
                        z3="12.40527"
                        zFract="0.44054475"/>
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                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a49" 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:55CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO4O3OO4O4O1O4O4O0O4O4O4O1O4/rB:;;;;s5;s6;s5s7;s4s6;;s4;;;s8s9;s11;;;;;;;;;;s13;s25;;;;s22s23;;;s13s25;s4;s26;s4;;s26s30;;;s12s39;s3s16s17s18;s11s12s40;s3s27;s13s14s15s17;s2s19s20s21;s36;s33s34s35s36;s26s30s38s40;;s22s24s25s28;s31s32s37s39;s1s27s28s29;s23;s4s9s10s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
