<?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="0.72869202"
                        xFract="0.05998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.28430715"
                        xFract="0.43498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.76576877"
                        xFract="0.30998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.3213839"
                        xFract="0.68498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.83992228"
                        xFract="0.80998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.35846066"
                        xFract="0.93498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.3213839"
                        xFract="0.68498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.72869202"
                        xFract="0.05998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.80284553"
                        xFract="0.55998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.80284553"
                        xFract="0.55998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.83992228"
                        xFract="0.80998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.3213839"
                        xFract="0.68498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.35846066"
                        xFract="0.93498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.80284553"
                        xFract="0.55998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.72869202"
                        xFract="0.05998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.3213839"
                        xFract="0.68498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.35846066"
                        xFract="0.93498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.83992228"
                        xFract="0.80998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.3213839"
                        xFract="0.68498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.35846066"
                        xFract="0.93498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.83992228"
                        xFract="0.80998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.35846066"
                        xFract="0.93498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.3213839"
                        xFract="0.68498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.83992228"
                        xFract="0.80998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.2472304"
                        xFract="0.18498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.80284553"
                        xFract="0.55998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.76576877"
                        xFract="0.30998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.2472304"
                        xFract="0.18498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.2472304"
                        xFract="0.18498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.28430715"
                        xFract="0.43498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.76576877"
                        xFract="0.30998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.2472304"
                        xFract="0.18498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.28430715"
                        xFract="0.43498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.76576877"
                        xFract="0.30998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.28430715"
                        xFract="0.43498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.28430715"
                        xFract="0.43498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.80284553"
                        xFract="0.55998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.2472304"
                        xFract="0.18498301"
                        y3="4.28426443"
                        yFract="0.4987415"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.83992228"
                        xFract="0.80998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.35846066"
                        xFract="0.93498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.72869202"
                        xFract="0.05998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.76576877"
                        xFract="0.30998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.2472304"
                        xFract="0.18498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.28430715"
                        xFract="0.43498301"
                        y3="8.57933957"
                        yFract="0.9987415"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.72869202"
                        xFract="0.05998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.80284553"
                        xFract="0.55998301"
                        y3="6.431802"
                        yFract="0.7487415"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.76576877"
                        xFract="0.30998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.72869202"
                        xFract="0.05998301"
                        y3="2.13672686"
                        yFract="0.2487415"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="O"
                        id="a49"
                        x3="9.83992228"
                        xFract="0.80998301"
                        y3="7.50557078"
                        yFract="0.8737415"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a50"
                        x3="6.80284553"
                        xFract="0.55998301"
                        y3="1.06295808"
                        yFract="0.1237415"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a51"
                        x3="9.83992228"
                        xFract="0.80998301"
                        y3="1.06295808"
                        yFract="0.1237415"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a52"
                        x3="3.76576877"
                        xFract="0.30998301"
                        y3="7.50557078"
                        yFract="0.8737415"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a53"
                        x3="0.72869202"
                        xFract="0.05998301"
                        y3="5.35803321"
                        yFract="0.6237415"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a54"
                        x3="0.72869202"
                        xFract="0.05998301"
                        y3="7.50557078"
                        yFract="0.8737415"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a55"
                        x3="3.76576877"
                        xFract="0.30998301"
                        y3="7.50557078"
                        yFract="0.8737415"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a56"
                        x3="6.80284553"
                        xFract="0.55998301"
                        y3="3.21049565"
                        yFract="0.3737415"
                        z3="5.03707687"
                        zFract="0.20482007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a3 a52" order="S"/>
                  <bond atomRefs2="a8 a54" order="S"/>
                  <bond atomRefs2="a10 a56" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a16 a56" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a54" order="S"/>
                  <bond atomRefs2="a42 a52" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a52" order="S"/>
               </bondArray>
               <formula concise="Cu48O8">
                  <atomArray count="48 8" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3178.2031999999995</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.8O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56/rA:56CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO4OO3O3O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s22s23s24s39;s14s37;s18s21;s3s42s43s44;s32s41;s8s28s41;s2s25s27;s10s16s30s37;/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">576.0000</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 8</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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0.128527 -0.022255 0.035788 0.043604 0.050279 0.074620 -0.075073 -0.070891 0.120562 -0.019168 -0.042555 0.115036 0.084047 0.186921 0.037220 0.004521 0.033799 0.108880 -0.058010 -0.115852 0.061159 -0.388701 0.069416 -0.075588 0.011643 -0.191889 0.244168 -0.886078 0.055342 -0.026054 -0.077300</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">-204.06494450</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-204.06139717</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-204.06317084</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.4067</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7760985E-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="0.72869"
                        xFract="0.05998284"
                        y3="2.13673"
                        yFract="0.24874187"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.28431"
                        xFract="0.43498324"
                        y3="8.57934"
                        yFract="0.99874155"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.07376"
                        xFract="0.33533561"
                        y3="6.4538"
                        yFract="0.75130234"
                        z3="5.97531"
                        zFract="0.24297096"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.32138"
                        xFract="0.68498269"
                        y3="8.57934"
                        yFract="0.99874155"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.83992"
                        xFract="0.80998282"
                        y3="6.4318"
                        yFract="0.74874127"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.33065"
                        xFract="0.93269375"
                        y3="-0.19322"
                        yFract="-0.0224932"
                        z3="4.73376"
                        zFract="0.19248645"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.97969"
                        xFract="0.65685614"
                        y3="8.52853"
                        yFract="0.99282664"
                        z3="4.4000"
                        zFract="0.17891494"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.38837"
                        xFract="0.11428506"
                        y3="6.05113"
                        yFract="0.70442656"
                        z3="6.08805"
                        zFract="0.24755525"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.21888"
                        xFract="0.5942293"
                        y3="5.1903"
                        yFract="0.60421527"
                        z3="6.95639"
                        zFract="0.28286411"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.80285"
                        xFract="0.55998338"
                        y3="2.13673"
                        yFract="0.24874187"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="10.82731"
                        xFract="0.89126081"
                        y3="3.18964"
                        yFract="0.37131364"
                        z3="8.17237"
                        zFract="0.33230888"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="9.40619"
                        xFract="0.7742799"
                        y3="4.16776"
                        yFract="0.48517894"
                        z3="6.54192"
                        zFract="0.26601073"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="12.11431"
                        xFract="0.9972015"
                        y3="4.06824"
                        yFract="0.47359358"
                        z3="6.24573"
                        zFract="0.25396691"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.62147"
                        xFract="0.6273689"
                        y3="2.95004"
                        yFract="0.34342123"
                        z3="7.85013"
                        zFract="0.3192058"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.32749"
                        xFract="0.10927366"
                        y3="1.99176"
                        yFract="0.23186556"
                        z3="5.79778"
                        zFract="0.23575215"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.20003"
                        xFract="0.67499364"
                        y3="4.68671"
                        yFract="0.54559115"
                        z3="4.45391"
                        zFract="0.18110705"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.65379"
                        xFract="0.87697734"
                        y3="4.29859"
                        yFract="0.50040917"
                        z3="4.33151"
                        zFract="0.17612997"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.83992"
                        xFract="0.80998282"
                        y3="2.13673"
                        yFract="0.24874187"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.32138"
                        xFract="0.68498269"
                        y3="4.28426"
                        yFract="0.49874098"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.35846"
                        xFract="0.93498296"
                        y3="4.28426"
                        yFract="0.49874098"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="10.78183"
                        xFract="0.88751708"
                        y3="2.14457"
                        yFract="0.24965454"
                        z3="5.84065"
                        zFract="0.23749535"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.0947"
                        xFract="0.91327129"
                        y3="0.57218"
                        yFract="0.06660885"
                        z3="7.64951"
                        zFract="0.3110481"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.27795"
                        xFract="0.6814077"
                        y3="8.48856"
                        yFract="0.98817363"
                        z3="7.4565"
                        zFract="0.30319983"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.88799"
                        xFract="0.89625575"
                        y3="5.86185"
                        yFract="0.68239202"
                        z3="7.55597"
                        zFract="0.30724453"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.24723"
                        xFract="0.18498298"
                        y3="8.57934"
                        yFract="0.99874155"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.80285"
                        xFract="0.55998338"
                        y3="6.4318"
                        yFract="0.74874127"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.76577"
                        xFract="0.30998311"
                        y3="6.4318"
                        yFract="0.74874127"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.47908"
                        xFract="0.20406794"
                        y3="0.17517"
                        yFract="0.02039196"
                        z3="4.55771"
                        zFract="0.18532782"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.61841"
                        xFract="0.21553703"
                        y3="4.21822"
                        yFract="0.49105311"
                        z3="4.40856"
                        zFract="0.17926301"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.15312"
                        xFract="0.42418421"
                        y3="4.67214"
                        yFract="0.54389503"
                        z3="4.53921"
                        zFract="0.18457557"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.76577"
                        xFract="0.30998311"
                        y3="2.13673"
                        yFract="0.24874187"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.24723"
                        xFract="0.18498298"
                        y3="4.28426"
                        yFract="0.49874098"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.28431"
                        xFract="0.43498324"
                        y3="4.28426"
                        yFract="0.49874098"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.85809"
                        xFract="0.31758252"
                        y3="1.98156"
                        yFract="0.23067815"
                        z3="5.91505"
                        zFract="0.24052064"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.13497"
                        xFract="0.42269017"
                        y3="0.20047"
                        yFract="0.02333719"
                        z3="4.53295"
                        zFract="0.18432102"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.9254"
                        xFract="0.40543921"
                        y3="4.12351"
                        yFract="0.48002769"
                        z3="7.04441"
                        zFract="0.28644323"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.44714"
                        xFract="0.53070275"
                        y3="1.92318"
                        yFract="0.223882"
                        z3="6.01221"
                        zFract="0.24447141"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.44633"
                        xFract="0.20137209"
                        y3="3.97915"
                        yFract="0.4632224"
                        z3="6.78235"
                        zFract="0.27578721"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.09467"
                        xFract="0.74863683"
                        y3="6.62739"
                        yFract="0.77151037"
                        z3="5.88435"
                        zFract="0.2392723"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.35846"
                        xFract="0.93498296"
                        y3="8.57934"
                        yFract="0.99874155"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.72869"
                        xFract="0.05998284"
                        y3="6.4318"
                        yFract="0.74874127"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.0623"
                        xFract="0.25207628"
                        y3="5.77827"
                        yFract="0.67266227"
                        z3="8.18676"
                        zFract="0.33289402"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.47011"
                        xFract="0.20332957"
                        y3="0.38222"
                        yFract="0.04449515"
                        z3="7.33711"
                        zFract="0.29834514"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.20795"
                        xFract="0.42869759"
                        y3="0.0986"
                        yFract="0.01147826"
                        z3="7.52869"
                        zFract="0.30613525"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.78512"
                        xFract="0.06462794"
                        y3="4.75621"
                        yFract="0.55368182"
                        z3="8.40423"
                        zFract="0.34173689"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.49767"
                        xFract="0.53486218"
                        y3="7.16948"
                        yFract="0.83461637"
                        z3="5.79826"
                        zFract="0.23577167"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.44994"
                        xFract="0.28398525"
                        y3="2.46788"
                        yFract="0.28729183"
                        z3="8.27099"
                        zFract="0.33631902"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.87066"
                        xFract="0.07166925"
                        y3="2.14478"
                        yFract="0.24967898"
                        z3="8.13069"
                        zFract="0.33061407"/>
                  <atom elementType="O"
                        id="a49"
                        x3="9.9658"
                        xFract="0.82034476"
                        y3="7.57997"
                        yFract="0.88240249"
                        z3="7.50118"
                        zFract="0.30501663"/>
                  <atom elementType="O"
                        id="a50"
                        x3="6.84232"
                        xFract="0.56323239"
                        y3="1.06307"
                        yFract="0.12375453"
                        z3="7.72354"
                        zFract="0.31405834"/>
                  <atom elementType="O"
                        id="a51"
                        x3="9.68362"
                        xFract="0.79711683"
                        y3="0.78353"
                        yFract="0.09121261"
                        z3="4.91456"
                        zFract="0.19983823"/>
                  <atom elementType="O"
                        id="a52"
                        x3="3.70849"
                        xFract="0.30526805"
                        y3="7.52184"
                        yFract="0.87563544"
                        z3="7.69752"
                        zFract="0.3130003"/>
                  <atom elementType="O"
                        id="a53"
                        x3="0.72869"
                        xFract="0.05998284"
                        y3="5.35803"
                        yFract="0.62374113"
                        z3="2.0000"
                        zFract="0.08132497"/>
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                        id="a54"
                        x3="0.88259"
                        xFract="0.07265128"
                        y3="7.58997"
                        yFract="0.88356662"
                        z3="5.00199"
                        zFract="0.20339335"/>
                  <atom elementType="O"
                        id="a55"
                        x3="3.76577"
                        xFract="0.30998311"
                        y3="7.50557"
                        yFract="0.87374141"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a56"
                        x3="6.6844"
                        xFract="0.55023305"
                        y3="3.46264"
                        yFract="0.40309423"
                        z3="4.87724"
                        zFract="0.19832071"/>
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
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                  <bond atomRefs2="a6 a21" order="S"/>
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                  <bond atomRefs2="a7 a26" order="S"/>
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                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a54" order="S"/>
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                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a56" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a56" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a41 a54" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a52" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a50" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
               </bondArray>
               <formula concise="Cu48O8">
                  <atomArray count="48 8" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3178.2031999999995</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.8O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56/rA:56CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3O3O3OOOO3O4/rB:;;;;;s4;;;;;s9s11;s11;s9s12;s1;s5s12;s5s12s13s16;s17;s16;s17;s6s11s12s13s17s18;s11s21;;s12s13;;s7s16;s3;s15;s27;s3s26s27s29;s28s29;s29;s30;s15s28s31;s28s31s34;s9s30s34;s10s14s34s35;s8s15s29s34s36;s5s7s9s12s16s23s24;;s8;s3s38;s15s34;s37;s38s42;s3s7s9s26s39;s34s36s38s43;s15s43s45s47;s23s24s39;s14s37s44;s6s18s21;s3s42;s32s41;s8s41;s2s25s27;s10s16s30s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
