<?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">2022-08-03T19:13:09.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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="2.136617"
                        xFract="0.24872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.136617"
                        xFract="0.24872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.136617"
                        xFract="0.24872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.5792297"
                        xFract="0.99872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.136617"
                        xFract="0.24872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.136617"
                        xFract="0.24872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.136617"
                        xFract="0.24872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="2.136617"
                        xFract="0.24872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.136617"
                        xFract="0.24872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="2.11477577"
                        yFract="0.24618612"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.43169213"
                        xFract="0.74872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.136617"
                        xFract="0.24872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.136617"
                        xFract="0.24872871"
                        y3="6.4098509"
                        yFract="0.74618612"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.136617"
                        xFract="0.24872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="8.55738847"
                        yFract="0.99618612"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.28415456"
                        xFract="0.49872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.136617"
                        xFract="0.24872871"
                        y3="4.26231333"
                        yFract="0.49618612"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="O"
                        id="a49"
                        x3="7.50546091"
                        xFract="0.87372871"
                        y3="7.48361968"
                        yFract="0.87118612"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a50"
                        x3="1.06284821"
                        xFract="0.12372871"
                        y3="1.04100698"
                        yFract="0.12118612"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a51"
                        x3="3.21038578"
                        xFract="0.37372871"
                        y3="3.18854455"
                        yFract="0.37118612"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a52"
                        x3="3.21038578"
                        xFract="0.37372871"
                        y3="3.18854455"
                        yFract="0.37118612"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a53"
                        x3="7.50546091"
                        xFract="0.87372871"
                        y3="7.48361968"
                        yFract="0.87118612"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a54"
                        x3="7.50546091"
                        xFract="0.87372871"
                        y3="3.18854455"
                        yFract="0.37118612"
                        z3="8.44261278"
                        zFract="0.29302971"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a15 a54" order="S"/>
                  <bond atomRefs2="a16 a54" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
               </bondArray>
               <formula concise="Cu48O6">
                  <atomArray count="48 6" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3146.204399999999</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.6O">
                  <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/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O0O4O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s6s7s8s39;;s29s30s34s37;s1s31s32s33;s4s5s26s40;s15s16s17s21;/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">564.0000</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 6</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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0.061056 -0.061056 0.165967 -0.249616 -0.228929 -1.042497 0.001658 -0.001658 -0.001361 0.005065 0.007119 -0.007789 -0.005835 0.001392 -0.016364 -0.009318 -0.000225 -0.017066 -0.272200 0.272200 1.103040 -1.061974 1.054404 0.446401 -0.184511 -0.189109 -0.913710 0.001732 0.000513 -0.011133 -0.006450 -0.006694 0.013126 0.013236 0.000916 -0.001126 0.956248 1.178463 -0.030400 1.143281 -0.972017 0.445083 -0.883644 -1.132252 0.108237 -0.003909 -0.000929 -0.005094 0.009029 -0.009029 0.011344 0.000225 0.009318 -0.017066 -0.006524 -0.015689 -0.005201 -0.001392 0.005835 -0.016364 0.000929 0.003909 -0.005094 -1.178463 -0.956248 -0.030400 -0.058818 0.058818 0.322357 0.013705 0.002639 -0.011139 -0.003549 0.003549 0.006388 -0.002639 -0.013705 -0.011139 -0.002771 0.002771 -0.000103 -0.000513 -0.001732 -0.011133 -0.007119 -0.005065 -0.007789 0.001465 0.000391 -0.013741 -0.005041 -0.001416 0.004271 0.020281 -0.020281 1.010092 0.001416 0.005041 0.004271 -0.026385 -0.007541 -0.730708 0.007541 0.026385 -0.730708 0.005670 -0.005670 -0.027701</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">-196.09121050</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-196.07966441</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-196.08543746</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2289</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8551750E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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="2.13662"
                        xFract="0.24872906"
                        y3="4.26231"
                        yFract="0.49618573"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.13662"
                        xFract="0.24872906"
                        y3="6.40985"
                        yFract="0.74618602"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.15194"
                        xFract="0.2505125"
                        y3="-0.04809"
                        yFract="-0.00559827"
                        z3="6.59296"
                        zFract="0.22883119"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.57923"
                        xFract="0.99872875"
                        y3="6.40985"
                        yFract="0.74618602"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.57923"
                        xFract="0.99872875"
                        y3="8.55739"
                        yFract="0.9961863"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.27748"
                        xFract="0.03230211"
                        y3="6.20266"
                        yFract="0.72206653"
                        z3="6.83971"
                        zFract="0.23739549"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.20822"
                        xFract="0.72271378"
                        y3="6.55097"
                        yFract="0.76261413"
                        z3="8.30714"
                        zFract="0.28832766"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.21734"
                        xFract="0.02530107"
                        y3="-0.10699"
                        yFract="-0.01245496"
                        z3="8.29759"
                        zFract="0.2879962"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.36966"
                        xFract="0.7415074"
                        y3="0.21044"
                        yFract="0.02449783"
                        z3="9.61059"
                        zFract="0.33356835"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.43169"
                        xFract="0.74872846"
                        y3="4.26231"
                        yFract="0.49618573"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.34638"
                        xFract="0.97162212"
                        y3="4.12411"
                        yFract="0.48009754"
                        z3="10.84697"
                        zFract="0.37648114"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.14456"
                        xFract="0.01682858"
                        y3="1.95929"
                        yFract="0.22808565"
                        z3="9.70493"
                        zFract="0.33684274"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.5699"
                        xFract="0.76481782"
                        y3="2.34763"
                        yFract="0.27329324"
                        z3="10.84697"
                        zFract="0.37648114"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.22304"
                        xFract="0.72443901"
                        y3="4.47097"
                        yFract="0.52047634"
                        z3="9.65512"
                        zFract="0.33511391"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-0.18994"
                        xFract="-0.02211137"
                        y3="4.12399"
                        yFract="0.48008357"
                        z3="8.26457"
                        zFract="0.28685013"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.57002"
                        xFract="0.76483179"
                        y3="2.2938"
                        yFract="0.26702676"
                        z3="8.26457"
                        zFract="0.28685013"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.28062"
                        xFract="0.03266765"
                        y3="1.82323"
                        yFract="0.21224658"
                        z3="6.78335"
                        zFract="0.23543933"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.57923"
                        xFract="0.99872875"
                        y3="4.26231"
                        yFract="0.49618573"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.57923"
                        xFract="0.99872875"
                        y3="2.11478"
                        yFract="0.24618661"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="6.43169"
                        xFract="0.74872846"
                        y3="2.11478"
                        yFract="0.24618661"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.1038"
                        xFract="0.710558"
                        y3="4.5902"
                        yFract="0.53435619"
                        z3="6.82754"
                        zFract="0.23697309"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.5944"
                        xFract="0.76766992"
                        y3="6.64412"
                        yFract="0.77345795"
                        z3="10.83755"
                        zFract="0.37615419"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.10409"
                        xFract="0.01211737"
                        y3="6.21755"
                        yFract="0.72379991"
                        z3="9.58958"
                        zFract="0.33283912"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="8.4743"
                        xFract="0.98651359"
                        y3="8.33905"
                        yFract="0.97076882"
                        z3="10.84594"
                        zFract="0.37644539"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.28415"
                        xFract="0.49872818"
                        y3="6.40985"
                        yFract="0.74618602"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.43169"
                        xFract="0.74872846"
                        y3="8.55739"
                        yFract="0.9961863"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.28415"
                        xFract="0.49872818"
                        y3="8.55739"
                        yFract="0.9961863"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.32079"
                        xFract="0.27016873"
                        y3="6.55624"
                        yFract="0.76322763"
                        z3="8.26872"
                        zFract="0.28699417"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.21084"
                        xFract="0.25736919"
                        y3="1.88651"
                        yFract="0.21961315"
                        z3="8.29759"
                        zFract="0.2879962"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.49134"
                        xFract="0.52284766"
                        y3="1.82637"
                        yFract="0.21261211"
                        z3="6.83971"
                        zFract="0.23739549"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.28415"
                        xFract="0.49872818"
                        y3="4.26231"
                        yFract="0.49618573"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="4.28415"
                        xFract="0.49872818"
                        y3="2.11478"
                        yFract="0.24618661"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.13662"
                        xFract="0.24872906"
                        y3="2.11478"
                        yFract="0.24618661"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="1.90068"
                        xFract="0.22126272"
                        y3="4.53869"
                        yFract="0.52835979"
                        z3="6.83462"
                        zFract="0.23721883"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.27764"
                        xFract="0.49797033"
                        y3="6.41636"
                        yFract="0.74694386"
                        z3="6.58445"
                        zFract="0.22853582"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="2.35495"
                        xFract="0.27414538"
                        y3="2.21971"
                        yFract="0.25840177"
                        z3="10.84594"
                        zFract="0.37644539"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="4.14303"
                        xFract="0.48230006"
                        y3="4.48578"
                        yFract="0.52220041"
                        z3="8.30714"
                        zFract="0.28832766"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.47645"
                        xFract="0.52111428"
                        y3="1.99976"
                        yFract="0.23279686"
                        z3="9.58958"
                        zFract="0.33283912"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.15532"
                        xFract="0.71655557"
                        y3="0.20317"
                        yFract="0.02365151"
                        z3="6.83462"
                        zFract="0.23721883"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="6.43169"
                        xFract="0.74872846"
                        y3="6.40985"
                        yFract="0.74618602"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.13662"
                        xFract="0.24872906"
                        y3="8.55739"
                        yFract="0.9961863"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="4.2840"
                        xFract="0.49871072"
                        y3="-0.06834"
                        yFract="-0.00795562"
                        z3="10.93415"
                        zFract="0.37950702"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.33859"
                        xFract="0.50506567"
                        y3="6.35541"
                        yFract="0.73984852"
                        z3="9.85494"
                        zFract="0.34204935"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="2.1722"
                        xFract="0.25287101"
                        y3="6.4100"
                        yFract="0.74620348"
                        z3="10.93415"
                        zFract="0.37950702"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.11841"
                        xFract="0.24660919"
                        y3="-0.01456"
                        yFract="-0.00169496"
                        z3="9.8258"
                        zFract="0.34103795"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.13776"
                        xFract="0.48168657"
                        y3="8.37321"
                        yFract="0.97474546"
                        z3="8.26872"
                        zFract="0.28699417"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="4.04989"
                        xFract="0.47145741"
                        y3="4.0996"
                        yFract="0.47724427"
                        z3="10.83755"
                        zFract="0.37615419"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.89341"
                        xFract="0.2204164"
                        y3="4.32435"
                        yFract="0.50340796"
                        z3="9.61059"
                        zFract="0.33356835"/>
                  <atom elementType="O"
                        id="a49"
                        x3="7.51092"
                        xFract="0.87436422"
                        y3="7.49768"
                        yFract="0.87282292"
                        z3="7.15111"
                        zFract="0.2482037"/>
                  <atom elementType="O"
                        id="a50"
                        x3="1.06285"
                        xFract="0.12372892"
                        y3="1.04101"
                        yFract="0.12118647"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a51"
                        x3="3.19632"
                        xFract="0.37209128"
                        y3="3.18308"
                        yFract="0.37054998"
                        z3="7.15111"
                        zFract="0.2482037"/>
                  <atom elementType="O"
                        id="a52"
                        x3="3.21039"
                        xFract="0.3737292"
                        y3="3.18854"
                        yFract="0.37118559"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="O"
                        id="a53"
                        x3="7.50546"
                        xFract="0.8737286"
                        y3="7.48362"
                        yFract="0.87118616"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="O"
                        id="a54"
                        x3="7.48486"
                        xFract="0.87133051"
                        y3="3.20914"
                        yFract="0.37358369"
                        z3="6.48524"
                        zFract="0.2250924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
               </bondArray>
               <formula concise="Cu48O6">
                  <atomArray count="48 6" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3146.204399999999</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.6O">
                  <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/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O0O4O4O4O3/rB:;;;;s2;;s3;;;;s8;s9s11;s7s11s13;s6s12;s9s13s14;s3s8;;;;s7;s7s14;s15;s22;;;;s6s23;s3s12s17;s16s20;s21;;s3s17;s2s6s15s28;s2s7s21s27s28s31;s12s29;s14s21s34s35;s9s13s16s29s36;s16s20s30;s21s35;;s9s38;s7s14s22s28s37;s23s28s43;s8s29s36s42;s28s35s43;s14s36s37s38s43;s15s23s28s36s37s44s47;s7;;s29s30s34s37;s1s31s32s33;s4s5s26s40;s18s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
