<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T22:40:57.000</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">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.79710971"
                        xFract="0.06561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.35272484"
                        xFract="0.44061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.83418646"
                        xFract="0.31561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.38980159"
                        xFract="0.69061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.90833997"
                        xFract="0.81561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.42687834"
                        xFract="0.94061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.38980159"
                        xFract="0.69061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.79710971"
                        xFract="0.06561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.87126321"
                        xFract="0.56561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.87126321"
                        xFract="0.56561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.90833997"
                        xFract="0.81561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.38980159"
                        xFract="0.69061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.42687834"
                        xFract="0.94061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.87126321"
                        xFract="0.56561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.79710971"
                        xFract="0.06561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.38980159"
                        xFract="0.69061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.42687834"
                        xFract="0.94061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.90833997"
                        xFract="0.81561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.38980159"
                        xFract="0.69061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.42687834"
                        xFract="0.94061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.90833997"
                        xFract="0.81561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.42687834"
                        xFract="0.94061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.38980159"
                        xFract="0.69061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.90833997"
                        xFract="0.81561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.31564808"
                        xFract="0.19061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.87126321"
                        xFract="0.56561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.83418646"
                        xFract="0.31561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.31564808"
                        xFract="0.19061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.31564808"
                        xFract="0.19061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.35272484"
                        xFract="0.44061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.83418646"
                        xFract="0.31561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.31564808"
                        xFract="0.19061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.35272484"
                        xFract="0.44061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.83418646"
                        xFract="0.31561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.35272484"
                        xFract="0.44061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.35272484"
                        xFract="0.44061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.87126321"
                        xFract="0.56561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.31564808"
                        xFract="0.19061488"
                        y3="4.26296644"
                        yFract="0.49626215"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.90833997"
                        xFract="0.81561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.42687834"
                        xFract="0.94061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.79710971"
                        xFract="0.06561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.83418646"
                        xFract="0.31561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.31564808"
                        xFract="0.19061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.35272484"
                        xFract="0.44061488"
                        y3="8.55804158"
                        yFract="0.99626215"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.79710971"
                        xFract="0.06561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.87126321"
                        xFract="0.56561488"
                        y3="6.41050401"
                        yFract="0.74626215"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.83418646"
                        xFract="0.31561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.79710971"
                        xFract="0.06561488"
                        y3="2.11542887"
                        yFract="0.24626215"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="O"
                        id="a49"
                        x3="9.90833997"
                        xFract="0.81561488"
                        y3="5.33673523"
                        yFract="0.62126215"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a50"
                        x3="9.90833997"
                        xFract="0.81561488"
                        y3="7.48427279"
                        yFract="0.87126215"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a51"
                        x3="6.87126321"
                        xFract="0.56561488"
                        y3="7.48427279"
                        yFract="0.87126215"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a52"
                        x3="9.90833997"
                        xFract="0.81561488"
                        y3="1.04166009"
                        yFract="0.12126215"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a53"
                        x3="0.79710971"
                        xFract="0.06561488"
                        y3="1.04166009"
                        yFract="0.12126215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a54"
                        x3="3.83418646"
                        xFract="0.31561488"
                        y3="7.48427279"
                        yFract="0.87126215"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a55"
                        x3="0.79710971"
                        xFract="0.06561488"
                        y3="5.33673523"
                        yFract="0.62126215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a56"
                        x3="9.90833997"
                        xFract="0.81561488"
                        y3="7.48427279"
                        yFract="0.87126215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a57"
                        x3="9.90833997"
                        xFract="0.81561488"
                        y3="3.18919766"
                        yFract="0.37126215"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a58"
                        x3="6.87126321"
                        xFract="0.56561488"
                        y3="1.04166009"
                        yFract="0.12126215"
                        z3="1.99999993"
                        zFract="0.08132497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a56" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a7 a51" order="S"/>
                  <bond atomRefs2="a10 a58" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a12 a57" order="S"/>
                  <bond atomRefs2="a13 a57" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a55" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a44 a54" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
               </bondArray>
               <formula concise="Cu48O10">
                  <atomArray count="48 10" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3210.2019999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.10O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58/rA:58CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4O4OO1O4OO3O4O1/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s5s16s17s39;s22s23s24s39;s7s26s35s46;s18s21;s1;s3s42s43s44;s32s41;s4s5s40;s11s12s13s21;s10;/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">588.0000</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">48 10</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 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="7">1 2 3 4 5 6 7</array>
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-0.573782 -0.684537</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">-219.21993825</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-219.21699571</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-219.21846698</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.5074</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4690493E-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">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.79711"
                        xFract="0.0656149"
                        y3="2.11543"
                        yFract="0.24626228"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.35272"
                        xFract="0.44061448"
                        y3="8.55804"
                        yFract="0.99626197"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.73824"
                        xFract="0.30771695"
                        y3="5.20816"
                        yFract="0.6062944"
                        z3="5.57149"
                        zFract="0.22655064"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.3898"
                        xFract="0.69061475"
                        y3="8.55804"
                        yFract="0.99626197"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.90834"
                        xFract="0.81561488"
                        y3="6.4105"
                        yFract="0.74626168"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.93084"
                        xFract="0.98209899"
                        y3="8.40166"
                        yFract="0.9780574"
                        z3="4.66541"
                        zFract="0.18970717"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.36496"
                        xFract="0.68857002"
                        y3="-0.07953"
                        yFract="-0.00925828"
                        z3="4.90121"
                        zFract="0.19929539"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.53673"
                        xFract="0.12649746"
                        y3="6.5668"
                        yFract="0.76445694"
                        z3="5.7881"
                        zFract="0.23535854"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.58423"
                        xFract="0.54198745"
                        y3="6.2351"
                        yFract="0.72584295"
                        z3="8.11171"
                        zFract="0.3298423"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.87126"
                        xFract="0.56561462"
                        y3="2.11543"
                        yFract="0.24626228"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.77272"
                        xFract="0.80445119"
                        y3="0.98306"
                        yFract="0.11444037"
                        z3="7.99788"
                        zFract="0.32521369"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.03346"
                        xFract="0.66128227"
                        y3="4.10646"
                        yFract="0.47804286"
                        z3="7.22864"
                        zFract="0.29393448"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.37824"
                        xFract="0.93661117"
                        y3="3.64259"
                        yFract="0.42404264"
                        z3="7.37115"
                        zFract="0.29972929"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.04965"
                        xFract="0.49798297"
                        y3="2.19415"
                        yFract="0.25542627"
                        z3="8.20785"
                        zFract="0.33375159"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.23025"
                        xFract="0.10126925"
                        y3="1.8218"
                        yFract="0.21208011"
                        z3="5.80274"
                        zFract="0.23595384"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.23759"
                        xFract="0.67808543"
                        y3="4.02847"
                        yFract="0.46896386"
                        z3="4.47322"
                        zFract="0.18189225"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.60163"
                        xFract="0.95499974"
                        y3="3.86803"
                        yFract="0.45028665"
                        z3="4.70979"
                        zFract="0.19151177"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.90834"
                        xFract="0.81561488"
                        y3="2.11543"
                        yFract="0.24626228"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.3898"
                        xFract="0.69061475"
                        y3="4.26297"
                        yFract="0.49626256"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.42688"
                        xFract="0.94061502"
                        y3="4.26297"
                        yFract="0.49626256"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.56654"
                        xFract="0.78747928"
                        y3="2.15357"
                        yFract="0.25070225"
                        z3="5.95816"
                        zFract="0.2422736"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-0.0497"
                        xFract="-0.00409111"
                        y3="-0.27285"
                        yFract="-0.03176312"
                        z3="7.17545"
                        zFract="0.29177164"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="7.32454"
                        xFract="0.60292681"
                        y3="0.14394"
                        yFract="0.0167564"
                        z3="7.29251"
                        zFract="0.29653159"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.89934"
                        xFract="0.73255804"
                        y3="6.83137"
                        yFract="0.79525617"
                        z3="7.45401"
                        zFract="0.30309858"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.31565"
                        xFract="0.19061504"
                        y3="8.55804"
                        yFract="0.99626197"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.87126"
                        xFract="0.56561462"
                        y3="6.4105"
                        yFract="0.74626168"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.83419"
                        xFract="0.31561517"
                        y3="6.4105"
                        yFract="0.74626168"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.46578"
                        xFract="0.20297314"
                        y3="-0.05978"
                        yFract="-0.00695913"
                        z3="4.51535"
                        zFract="0.18360536"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.17902"
                        xFract="0.1793682"
                        y3="3.89535"
                        yFract="0.45346704"
                        z3="4.38461"
                        zFract="0.17828914"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.63564"
                        xFract="0.46390332"
                        y3="4.14479"
                        yFract="0.48250495"
                        z3="4.36649"
                        zFract="0.17755234"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.83419"
                        xFract="0.31561517"
                        y3="2.11543"
                        yFract="0.24626228"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.31565"
                        xFract="0.19061504"
                        y3="4.26297"
                        yFract="0.49626256"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.35272"
                        xFract="0.44061448"
                        y3="4.26297"
                        yFract="0.49626256"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.77542"
                        xFract="0.31077746"
                        y3="1.93502"
                        yFract="0.22526032"
                        z3="5.90813"
                        zFract="0.24023926"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.01625"
                        xFract="0.41291762"
                        y3="0.04894"
                        yFract="0.00569722"
                        z3="4.53302"
                        zFract="0.18432386"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.51515"
                        xFract="0.45398507"
                        y3="4.25778"
                        yFract="0.49565838"
                        z3="7.02138"
                        zFract="0.28550677"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.34778"
                        xFract="0.52252384"
                        y3="2.10186"
                        yFract="0.24468256"
                        z3="5.84407"
                        zFract="0.23763442"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="1.63208"
                        xFract="0.13434629"
                        y3="4.12027"
                        yFract="0.47965051"
                        z3="6.76116"
                        zFract="0.27492558"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.16566"
                        xFract="0.91911243"
                        y3="6.21562"
                        yFract="0.72357523"
                        z3="5.96619"
                        zFract="0.24260012"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.42688"
                        xFract="0.94061502"
                        y3="8.55804"
                        yFract="0.99626197"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.79711"
                        xFract="0.0656149"
                        y3="6.4105"
                        yFract="0.74626168"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.51887"
                        xFract="0.28965929"
                        y3="5.72303"
                        yFract="0.66623165"
                        z3="7.83628"
                        zFract="0.31864263"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.38576"
                        xFract="0.19638621"
                        y3="0.0567"
                        yFract="0.00660058"
                        z3="7.17332"
                        zFract="0.29168503"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="4.91821"
                        xFract="0.40484736"
                        y3="0.23456"
                        yFract="0.02730569"
                        z3="7.46978"
                        zFract="0.30373983"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.49886"
                        xFract="0.04106416"
                        y3="5.89575"
                        yFract="0.6863384"
                        z3="7.87286"
                        zFract="0.32013006"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="7.03044"
                        xFract="0.57871768"
                        y3="5.84811"
                        yFract="0.68079251"
                        z3="5.86067"
                        zFract="0.23830941"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.55036"
                        xFract="0.29225142"
                        y3="3.1503"
                        yFract="0.36673398"
                        z3="7.99021"
                        zFract="0.32490181"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.16915"
                        xFract="0.09623975"
                        y3="2.06274"
                        yFract="0.24012851"
                        z3="8.14283"
                        zFract="0.33110771"/>
                  <atom elementType="O"
                        id="a49"
                        x3="9.97757"
                        xFract="0.82131362"
                        y3="5.1297"
                        yFract="0.59716068"
                        z3="4.90094"
                        zFract="0.19928441"/>
                  <atom elementType="O"
                        id="a50"
                        x3="10.4252"
                        xFract="0.85816073"
                        y3="7.82292"
                        yFract="0.91068488"
                        z3="7.9979"
                        zFract="0.3252145"/>
                  <atom elementType="O"
                        id="a51"
                        x3="6.70416"
                        xFract="0.55185961"
                        y3="7.65272"
                        yFract="0.89087149"
                        z3="5.00808"
                        zFract="0.20364099"/>
                  <atom elementType="O"
                        id="a52"
                        x3="10.10626"
                        xFract="0.83190686"
                        y3="0.70279"
                        yFract="0.08181347"
                        z3="4.81567"
                        zFract="0.19581712"/>
                  <atom elementType="O"
                        id="a53"
                        x3="0.79711"
                        xFract="0.0656149"
                        y3="1.04166"
                        yFract="0.12126214"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a54"
                        x3="3.71266"
                        xFract="0.30561131"
                        y3="7.56398"
                        yFract="0.88054106"
                        z3="8.06373"
                        zFract="0.32789131"/>
                  <atom elementType="O"
                        id="a55"
                        x3="0.79711"
                        xFract="0.0656149"
                        y3="5.33674"
                        yFract="0.62126271"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a56"
                        x3="9.90834"
                        xFract="0.81561488"
                        y3="7.48427"
                        yFract="0.87126182"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a57"
                        x3="9.56146"
                        xFract="0.78706111"
                        y3="2.92304"
                        yFract="0.3402781"
                        z3="7.69143"
                        zFract="0.31275267"/>
                  <atom elementType="O"
                        id="a58"
                        x3="6.87126"
                        xFract="0.56561462"
                        y3="1.04166"
                        yFract="0.12126214"
                        z3="2.0000"
                        zFract="0.08132497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a4 a56" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a58" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a12 a57" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a57" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a55" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
               </bondArray>
               <formula concise="Cu48O10">
                  <atomArray count="48 10" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3210.2019999999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.10O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58/rA:58CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO3O1O1OO3O4O1/rB:;;;;;;s3;;;;;;;s1;s10;s13;;s16;;s11s18;;s7s11s14;s9;;;s3;s15;s1s3s15;s3s10s16;s29;s29;s30;s15s31;s28s31s34;s3s9s12s14s30;s10s14s23s30s34s36;s3s8s15s29;s6;;s8;s3s36;s15s22s28s34;s14s23s34s43;s8s38;s9s12s16s24s26s30s36;s14s34s36s38s42;s15s38s43s47;s5s16s17s39;s24;s26s46;s7s18s21;s1;s42;s32s41;s4s5s40;s11s12s13s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
