<?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">2022-08-04T00:54:56.000</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="2.39742365"
                        xFract="0.13061115"
                        y3="1.40420702"
                        yFract="0.26694067"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.50865385"
                        xFract="0.71394448"
                        y3="4.91112115"
                        yFract="0.93360733"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.47157716"
                        xFract="0.63061115"
                        y3="1.40420702"
                        yFract="0.26694067"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="9.99011548"
                        xFract="0.71394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.02719223"
                        xFract="0.96394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.50865385"
                        xFract="0.71394448"
                        y3="4.91112115"
                        yFract="0.93360733"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.54573061"
                        xFract="0.96394448"
                        y3="4.91112115"
                        yFract="0.93360733"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.02719229"
                        xFract="0.88061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.99011554"
                        xFract="0.63061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.50865391"
                        xFract="0.88061115"
                        y3="1.40420702"
                        yFract="0.26694067"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.47157716"
                        xFract="0.63061115"
                        y3="1.40420702"
                        yFract="0.26694067"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.95303869"
                        xFract="0.54727781"
                        y3="0.52747847"
                        yFract="0.100274"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.47157707"
                        xFract="0.54727781"
                        y3="3.15766409"
                        yFract="0.600274"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.50865382"
                        xFract="0.79727781"
                        y3="3.15766409"
                        yFract="0.600274"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.99011545"
                        xFract="0.79727781"
                        y3="0.52747847"
                        yFract="0.100274"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.50865391"
                        xFract="0.88061115"
                        y3="1.40420702"
                        yFract="0.26694067"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="9.99011548"
                        xFract="0.71394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.99011554"
                        xFract="0.63061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.54573061"
                        xFract="0.96394448"
                        y3="4.91112115"
                        yFract="0.93360733"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.02719229"
                        xFract="0.88061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.02719223"
                        xFract="0.96394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.91596194"
                        xFract="0.29727781"
                        y3="0.52747847"
                        yFract="0.100274"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.87888519"
                        xFract="0.04727781"
                        y3="0.52747847"
                        yFract="0.100274"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.39742356"
                        xFract="0.04727781"
                        y3="3.15766409"
                        yFract="0.600274"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.43450032"
                        xFract="0.29727781"
                        y3="3.15766409"
                        yFract="0.600274"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.91596203"
                        xFract="0.13061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.43450041"
                        xFract="0.38061115"
                        y3="1.40420702"
                        yFract="0.26694067"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.91596197"
                        xFract="0.21394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.91596203"
                        xFract="0.13061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.39742365"
                        xFract="0.13061115"
                        y3="1.40420702"
                        yFract="0.26694067"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.95303878"
                        xFract="0.38061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.43450035"
                        xFract="0.21394448"
                        y3="4.91112115"
                        yFract="0.93360733"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.95303878"
                        xFract="0.38061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.4715771"
                        xFract="0.46394448"
                        y3="4.91112115"
                        yFract="0.93360733"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.43450035"
                        xFract="0.21394448"
                        y3="4.91112115"
                        yFract="0.93360733"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.95303872"
                        xFract="0.46394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.4715771"
                        xFract="0.46394448"
                        y3="4.91112115"
                        yFract="0.93360733"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.91596197"
                        xFract="0.21394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.95303872"
                        xFract="0.46394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.43450041"
                        xFract="0.38061115"
                        y3="1.40420702"
                        yFract="0.26694067"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="O"
                        id="a41"
                        x3="9.99011548"
                        xFract="0.71394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="3.23988146"
                        zFract="0.11505697"/>
                  <atom elementType="O"
                        id="a42"
                        x3="6.95303869"
                        xFract="0.54727781"
                        y3="0.52747847"
                        yFract="0.100274"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="O"
                        id="a43"
                        x3="6.95303869"
                        xFract="0.54727781"
                        y3="0.52747847"
                        yFract="0.100274"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a44"
                        x3="13.02719229"
                        xFract="0.88061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="O"
                        id="a45"
                        x3="6.95303869"
                        xFract="0.54727781"
                        y3="0.52747847"
                        yFract="0.100274"
                        z3="13.15893246"
                        zFract="0.46730935"/>
                  <atom elementType="O"
                        id="a46"
                        x3="6.95303878"
                        xFract="0.38061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.91596197"
                        xFract="0.21394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="10.67916985"
                        zFract="0.37924626"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.87888519"
                        xFract="0.04727781"
                        y3="0.52747847"
                        yFract="0.100274"
                        z3="13.15893246"
                        zFract="0.46730935"/>
                  <atom elementType="O"
                        id="a49"
                        x3="6.95303878"
                        xFract="0.38061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="8.19940696"
                        zFract="0.29118316"/>
                  <atom elementType="O"
                        id="a50"
                        x3="3.91596197"
                        xFract="0.21394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="O"
                        id="a51"
                        x3="0.87888519"
                        xFract="0.04727781"
                        y3="0.52747847"
                        yFract="0.100274"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a52"
                        x3="0.87888519"
                        xFract="0.04727781"
                        y3="0.52747847"
                        yFract="0.100274"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="O"
                        id="a53"
                        x3="3.91596197"
                        xFract="0.21394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="3.23988146"
                        zFract="0.11505697"/>
                  <atom elementType="O"
                        id="a54"
                        x3="0.87888519"
                        xFract="0.04727781"
                        y3="0.52747847"
                        yFract="0.100274"
                        z3="5.71964407"
                        zFract="0.20312006"/>
                  <atom elementType="O"
                        id="a55"
                        x3="9.99011548"
                        xFract="0.71394448"
                        y3="2.28093553"
                        yFract="0.43360733"
                        z3="10.67916985"
                        zFract="0.37924626"/>
                  <atom elementType="O"
                        id="a56"
                        x3="13.02719229"
                        xFract="0.88061115"
                        y3="4.03439265"
                        yFract="0.76694067"
                        z3="11.91905101"
                        zFract="0.4232778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a55" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a10 a55" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a41" 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 a54" order="S"/>
                  <bond atomRefs2="a23 a52" 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 a53" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a47" 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 a46" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
               </bondArray>
               <formula concise="Cu40O16">
                  <atomArray count="40 16" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2797.830400000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.16O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56/rA:56CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O3OO4O1O4O4O0O3O4O1OO4O1O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s3s16s17s18;s11s12s40;s3s27;s2s19s20s21;s36;s33s34s35s36;s26s30s38s40;;s13s25s33;s22s24s25s28;s1;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">536.0000</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 16</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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-0.006363 0.000327 0.055061 -0.031790 0.021500 0.030942 -0.017864 0.035875 -0.059848 0.034554 0.042930 0.035380 -0.020427 0.027768 -0.003640 0.002101 -0.535606 -0.369225 0.213172 -0.286436 0.028190 -0.016275 0.036166 -0.037875 0.021867 0.007632</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-240.97185912</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-240.97185912</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-240.97185912</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.6893</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2800300E-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="2.39742"
                        xFract="0.13061071"
                        y3="1.40421"
                        yFract="0.26694124"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.50865"
                        xFract="0.71394422"
                        y3="4.91112"
                        yFract="0.93360711"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.47158"
                        xFract="0.63061124"
                        y3="1.40421"
                        yFract="0.26694124"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.44658"
                        xFract="0.76404338"
                        y3="2.0174"
                        yFract="0.38350905"
                        z3="11.86523"
                        zFract="0.42136647"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="12.95852"
                        xFract="0.95682054"
                        y3="2.31189"
                        yFract="0.43949179"
                        z3="11.94172"
                        zFract="0.42408284"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.48491"
                        xFract="0.71133847"
                        y3="4.92483"
                        yFract="0.93621339"
                        z3="11.70964"
                        zFract="0.41584105"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.48459"
                        xFract="0.95682058"
                        y3="4.95512"
                        yFract="0.94197154"
                        z3="11.94172"
                        zFract="0.42408284"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.66029"
                        xFract="0.84034209"
                        y3="4.24622"
                        yFract="0.80720919"
                        z3="9.12823"
                        zFract="0.32416818"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.91822"
                        xFract="0.62122806"
                        y3="4.1073"
                        yFract="0.78080041"
                        z3="9.33683"
                        zFract="0.33157613"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.13884"
                        xFract="0.84002231"
                        y3="1.61772"
                        yFract="0.30752963"
                        z3="9.32311"
                        zFract="0.3310889"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.37248"
                        xFract="0.6212271"
                        y3="1.43002"
                        yFract="0.27184773"
                        z3="9.33683"
                        zFract="0.33157613"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.0346"
                        xFract="0.5562295"
                        y3="0.48039"
                        yFract="0.09132245"
                        z3="6.7626"
                        zFract="0.24015825"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.70646"
                        xFract="0.57305751"
                        y3="3.02205"
                        yFract="0.57449367"
                        z3="7.00564"
                        zFract="0.24878926"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.33683"
                        xFract="0.77980549"
                        y3="3.2277"
                        yFract="0.61358787"
                        z3="7.14802"
                        zFract="0.25384556"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.84355"
                        xFract="0.77980564"
                        y3="0.64126"
                        yFract="0.12190394"
                        z3="7.14802"
                        zFract="0.25384556"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.50865"
                        xFract="0.88061069"
                        y3="1.40421"
                        yFract="0.26694124"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="9.99012"
                        xFract="0.71394464"
                        y3="2.28094"
                        yFract="0.43360818"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.99012"
                        xFract="0.63061164"
                        y3="4.03439"
                        yFract="0.76694017"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.54573"
                        xFract="0.96394448"
                        y3="4.91112"
                        yFract="0.93360711"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.02719"
                        xFract="0.88061109"
                        y3="4.03439"
                        yFract="0.76694017"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.02719"
                        xFract="0.96394408"
                        y3="2.28094"
                        yFract="0.43360818"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.92079"
                        xFract="0.29847549"
                        y3="0.51064"
                        yFract="0.097073"
                        z3="7.21551"
                        zFract="0.25624231"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.62184"
                        xFract="0.01906607"
                        y3="0.67588"
                        yFract="0.12848523"
                        z3="7.52885"
                        zFract="0.26736987"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="1.97692"
                        xFract="0.00112568"
                        y3="3.40044"
                        yFract="0.64642586"
                        z3="7.38315"
                        zFract="0.26219566"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.4515"
                        xFract="0.29847584"
                        y3="3.1619"
                        yFract="0.60107925"
                        z3="7.21551"
                        zFract="0.25624231"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.80634"
                        xFract="0.11940622"
                        y3="4.08029"
                        yFract="0.77566579"
                        z3="9.62991"
                        zFract="0.3419842"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.4345"
                        xFract="0.38061098"
                        y3="1.40421"
                        yFract="0.26694124"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.91596"
                        xFract="0.21394411"
                        y3="2.28094"
                        yFract="0.43360818"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.91596"
                        xFract="0.13061111"
                        y3="4.03439"
                        yFract="0.76694017"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.30287"
                        xFract="0.11940687"
                        y3="1.47619"
                        yFract="0.28062468"
                        z3="9.62991"
                        zFract="0.3419842"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.95304"
                        xFract="0.38061138"
                        y3="4.03439"
                        yFract="0.76694017"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.4345"
                        xFract="0.21394451"
                        y3="4.91112"
                        yFract="0.93360711"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.89085"
                        xFract="0.37378552"
                        y3="4.0703"
                        yFract="0.77376668"
                        z3="9.61718"
                        zFract="0.34153212"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.41827"
                        xFract="0.45517421"
                        y3="5.00333"
                        yFract="0.95113629"
                        z3="11.81172"
                        zFract="0.41946618"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.1913"
                        xFract="0.18725177"
                        y3="5.05154"
                        yFract="0.96030104"
                        z3="12.01693"
                        zFract="0.42675375"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.84653"
                        xFract="0.45517452"
                        y3="2.28099"
                        yFract="0.43361768"
                        z3="11.81172"
                        zFract="0.41946618"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.47158"
                        xFract="0.46394477"
                        y3="4.91112"
                        yFract="0.93360711"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.3956"
                        xFract="0.15683217"
                        y3="2.58137"
                        yFract="0.49072012"
                        z3="11.92994"
                        zFract="0.4236645"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.95304"
                        xFract="0.46394437"
                        y3="2.28094"
                        yFract="0.43360818"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.41823"
                        xFract="0.37882543"
                        y3="1.4136"
                        yFract="0.26872628"
                        z3="9.4898"
                        zFract="0.33700851"/>
                  <atom elementType="O"
                        id="a41"
                        x3="9.99012"
                        xFract="0.71394464"
                        y3="2.28094"
                        yFract="0.43360818"
                        z3="3.23988"
                        zFract="0.11505692"/>
                  <atom elementType="O"
                        id="a42"
                        x3="6.86025"
                        xFract="0.53709382"
                        y3="0.58105"
                        yFract="0.11045798"
                        z3="8.68056"
                        zFract="0.30827021"/>
                  <atom elementType="O"
                        id="a43"
                        x3="6.95304"
                        xFract="0.54727784"
                        y3="0.52748"
                        yFract="0.10027429"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a44"
                        x3="13.02719"
                        xFract="0.88061109"
                        y3="4.03439"
                        yFract="0.76694017"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="O"
                        id="a45"
                        x3="6.95641"
                        xFract="0.54764792"
                        y3="0.52553"
                        yFract="0.0999036"
                        z3="12.3479"
                        zFract="0.43850739"/>
                  <atom elementType="O"
                        id="a46"
                        x3="6.76516"
                        xFract="0.35999079"
                        y3="4.14286"
                        yFract="0.78756038"
                        z3="11.5031"
                        zFract="0.40850625"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.91316"
                        xFract="0.21363711"
                        y3="2.28255"
                        yFract="0.43391424"
                        z3="10.0998"
                        zFract="0.35867127"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.67284"
                        xFract="0.02466333"
                        y3="0.64644"
                        yFract="0.12288867"
                        z3="12.74184"
                        zFract="0.45249727"/>
                  <atom elementType="O"
                        id="a49"
                        x3="7.08239"
                        xFract="0.39480813"
                        y3="3.95971"
                        yFract="0.75274345"
                        z3="7.75657"
                        zFract="0.27545682"/>
                  <atom elementType="O"
                        id="a50"
                        x3="3.71425"
                        xFract="0.19180584"
                        y3="2.39739"
                        yFract="0.4557454"
                        z3="6.94459"
                        zFract="0.24662121"/>
                  <atom elementType="O"
                        id="a51"
                        x3="0.87889"
                        xFract="0.04727813"
                        y3="0.52748"
                        yFract="0.10027429"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a52"
                        x3="0.63963"
                        xFract="0.02101856"
                        y3="0.66561"
                        yFract="0.12653289"
                        z3="9.37021"
                        zFract="0.33276155"/>
                  <atom elementType="O"
                        id="a53"
                        x3="3.91596"
                        xFract="0.21394411"
                        y3="2.28094"
                        yFract="0.43360818"
                        z3="3.23988"
                        zFract="0.11505692"/>
                  <atom elementType="O"
                        id="a54"
                        x3="0.87889"
                        xFract="0.04727813"
                        y3="0.52748"
                        yFract="0.10027429"
                        z3="5.71964"
                        zFract="0.20311992"/>
                  <atom elementType="O"
                        id="a55"
                        x3="9.66623"
                        xFract="0.67839658"
                        y3="2.46793"
                        yFract="0.4691551"
                        z3="10.18235"
                        zFract="0.36160284"/>
                  <atom elementType="O"
                        id="a56"
                        x3="13.03461"
                        xFract="0.88142528"
                        y3="4.03011"
                        yFract="0.76612654"
                        z3="11.15986"
                        zFract="0.39631687"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a55" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a10 a55" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a41" 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 a52" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
               </bondArray>
               <formula concise="Cu40O16">
                  <atomArray count="40 16" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2797.830400000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.16O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56/rA:56CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O3OO4O1O4O4O0O3O4O1OO4O1O4O4/rB:;;;s4;;;;;s4;;;;s2s8s13;s13;;s13s14s15;;;;;;;;;;;;;;;;;;;;;;s12;;s3s16s17s18;s11s12s40;s3s27;s2s19s20s21;s36;s33s34s35s36;s26s30s38s40;;s13s25s33;s22s24s25s28;s1;s23s30;s1s27s28s29;s23;s4s9s10s11;s5s6s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
