<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-05-26T14:40:59.000+02:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.707869219</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707869219</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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="1.2846449"
                        xFract="0.16666667"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.28811058"
                        xFract="0.1671163"
                        y3="1.28413525"
                        yFract="0.16660055"
                        z3="5.4318238"
                        zFract="0.27159119"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.26825642"
                        xFract="0.16454047"
                        y3="3.84598479"
                        yFract="0.49896861"
                        z3="5.4060274"
                        zFract="0.27030137"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.29249467"
                        xFract="0.16768508"
                        y3="6.41844444"
                        yFract="0.8327132"
                        z3="5.4279632"
                        zFract="0.27139816"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.83811629"
                        xFract="0.49794777"
                        y3="1.32952921"
                        yFract="0.17248985"
                        z3="5.4875012"
                        zFract="0.27437506"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.83949893"
                        xFract="0.49812715"
                        y3="3.85238286"
                        yFract="0.49979868"
                        z3="5.4304744"
                        zFract="0.27152372"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.85421225"
                        xFract="0.50003602"
                        y3="6.40298539"
                        yFract="0.83070758"
                        z3="5.4701252"
                        zFract="0.27350626"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.39380593"
                        xFract="0.82951666"
                        y3="1.31511557"
                        yFract="0.17061986"
                        z3="5.4561238"
                        zFract="0.27280619"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.40624882"
                        xFract="0.83113097"
                        y3="3.85909403"
                        yFract="0.50066937"
                        z3="5.4216854"
                        zFract="0.27108427"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.40107198"
                        xFract="0.83045934"
                        y3="6.43849739"
                        yFract="0.83531482"
                        z3="5.432911"
                        zFract="0.27164555"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.70035875"
                        xFract="0.99902561"
                        y3="0.01468018"
                        yFract="0.00190457"
                        z3="7.1779916"
                        zFract="0.35889958"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.68277594"
                        xFract="0.99674446"
                        y3="2.55975832"
                        yFract="0.33209675"
                        z3="7.1867916"
                        zFract="0.35933958"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.68232418"
                        xFract="0.99668585"
                        y3="5.17986409"
                        yFract="0.67202283"
                        z3="7.1244806"
                        zFract="0.35622403"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56052826"
                        xFract="0.33219664"
                        y3="7.68543161"
                        yFract="0.997089"
                        z3="7.184589"
                        zFract="0.35922945"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.45972952"
                        xFract="0.31911926"
                        y3="2.53920205"
                        yFract="0.32942983"
                        z3="7.2953086"
                        zFract="0.36476543"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.54981409"
                        xFract="0.33080661"
                        y3="5.10603711"
                        yFract="0.6624447"
                        z3="7.2250936"
                        zFract="0.36125468"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.13102471"
                        xFract="0.66568653"
                        y3="0.03893946"
                        yFract="0.00505191"
                        z3="7.2051566"
                        zFract="0.36025783"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.1388341"
                        xFract="0.6666997"
                        y3="2.6485986"
                        yFract="0.34362267"
                        z3="7.3126362"
                        zFract="0.36563181"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.15147107"
                        xFract="0.66833919"
                        y3="5.15864956"
                        yFract="0.66927051"
                        z3="7.2684792"
                        zFract="0.36342396"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.17395577"
                        xFract="0.6712563"
                        y3="3.91991027"
                        yFract="0.50855952"
                        z3="8.98894"
                        zFract="0.449447"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.38002197"
                        xFract="0.43851574"
                        y3="3.56386583"
                        yFract="0.46236719"
                        z3="9.7960428"
                        zFract="0.48980214"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.39891721"
                        xFract="0.31122962"
                        y3="3.77205037"
                        yFract="0.48937654"
                        z3="8.8063142"
                        zFract="0.44031571"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.75700707"
                        xFract="0.48742486"
                        y3="2.55448999"
                        yFract="0.33141325"
                        z3="9.985706"
                        zFract="0.4992853"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.37141136"
                        xFract="0.43739862"
                        y3="4.197951"
                        yFract="0.54463184"
                        z3="10.6948884"
                        zFract="0.53474442"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.60729391"
                        xFract="0.20852636"
                        y3="4.48047654"
                        yFract="0.58128601"
                        z3="9.1273204"
                        zFract="0.45636602"/>
                  <atom elementType="O"
                        id="a43"
                        x3="5.98882685"
                        xFract="0.77697567"
                        y3="4.12012125"
                        yFract="0.5345344"
                        z3="9.8347804"
                        zFract="0.49173902"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu36O">
                  <atomArray count="3 3 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2339.6875</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H3.CO.36Cu/c2*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H,2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,38;37,43;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/CRV:1.2,2.3;1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:43CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC3C3CHHHO1/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s25;s25s26s28;s26s27s29;s21s24;s19s20s22s23;s20s21s23s24s31s32;s22s25s28;s22s23s25s26s29s32s34;s23s24s26s27s30s33s35;s35s36;;s32s33s38;s38;s38;s39;s37;/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">0.1E-04</scalar>
               </parameter>
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                  <scalar dataType="xsd:integer">5</scalar>
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                  <scalar dataType="xsd:double">0.0100</scalar>
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                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
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                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
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                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:voskown">
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.28811"
                        xFract="0.16711622"
                        y3="1.28414"
                        yFract="0.16660117"
                        z3="5.43182"
                        zFract="0.271591"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.26826"
                        xFract="0.16454093"
                        y3="3.84598"
                        yFract="0.49896799"
                        z3="5.40603"
                        zFract="0.2703015"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.29249"
                        xFract="0.16768447"
                        y3="6.41844"
                        yFract="0.83271262"
                        z3="5.42796"
                        zFract="0.271398"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.83812"
                        xFract="0.49794825"
                        y3="1.32953"
                        yFract="0.17248995"
                        z3="5.4875"
                        zFract="0.274375"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.8395"
                        xFract="0.49812729"
                        y3="3.85238"
                        yFract="0.49979831"
                        z3="5.43047"
                        zFract="0.2715235"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.85421"
                        xFract="0.50003573"
                        y3="6.40299"
                        yFract="0.83070818"
                        z3="5.47013"
                        zFract="0.2735065"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.39381"
                        xFract="0.82951719"
                        y3="1.31512"
                        yFract="0.17062044"
                        z3="5.45612"
                        zFract="0.272806"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.40625"
                        xFract="0.83113112"
                        y3="3.85909"
                        yFract="0.50066885"
                        z3="5.42169"
                        zFract="0.2710845"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.40107"
                        xFract="0.83045908"
                        y3="6.4385"
                        yFract="0.83531516"
                        z3="5.43291"
                        zFract="0.2716455"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.70036"
                        xFract="0.99902577"
                        y3="0.01468"
                        yFract="0.00190455"
                        z3="7.17799"
                        zFract="0.3588995"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.68278"
                        xFract="0.99674499"
                        y3="2.55976"
                        yFract="0.33209697"
                        z3="7.18679"
                        zFract="0.3593395"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.68232"
                        xFract="0.99668531"
                        y3="5.17986"
                        yFract="0.6720223"
                        z3="7.12448"
                        zFract="0.356224"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56053"
                        xFract="0.33219687"
                        y3="7.68543"
                        yFract="0.99708879"
                        z3="7.18459"
                        zFract="0.3592295"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.45973"
                        xFract="0.31911932"
                        y3="2.5392"
                        yFract="0.32942956"
                        z3="7.29531"
                        zFract="0.3647655"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.54981"
                        xFract="0.33080608"
                        y3="5.10604"
                        yFract="0.66244507"
                        z3="7.22509"
                        zFract="0.3612545"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.13102"
                        xFract="0.66568592"
                        y3="0.03894"
                        yFract="0.00505198"
                        z3="7.20516"
                        zFract="0.360258"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.13883"
                        xFract="0.66669917"
                        y3="2.6486"
                        yFract="0.34362285"
                        z3="7.31264"
                        zFract="0.365632"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.15147"
                        xFract="0.66833905"
                        y3="5.15865"
                        yFract="0.66927057"
                        z3="7.26848"
                        zFract="0.363424"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.17396"
                        xFract="0.67125685"
                        y3="3.91991"
                        yFract="0.50855948"
                        z3="8.98894"
                        zFract="0.449447"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.38002"
                        xFract="0.43851548"
                        y3="3.56387"
                        yFract="0.46236773"
                        z3="9.79604"
                        zFract="0.489802"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.39892"
                        xFract="0.31122998"
                        y3="3.77205"
                        yFract="0.48937649"
                        z3="8.80631"
                        zFract="0.4403155"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.75701"
                        xFract="0.48742524"
                        y3="2.55449"
                        yFract="0.33141325"
                        z3="9.98571"
                        zFract="0.4992855"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.37141"
                        xFract="0.43739844"
                        y3="4.19795"
                        yFract="0.54463171"
                        z3="10.69489"
                        zFract="0.5347445"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.60729"
                        xFract="0.20852585"
                        y3="4.48048"
                        yFract="0.58128646"
                        z3="9.12732"
                        zFract="0.456366"/>
                  <atom elementType="O"
                        id="a43"
                        x3="5.98883"
                        xFract="0.77697608"
                        y3="4.12012"
                        yFract="0.53453424"
                        z3="9.83478"
                        zFract="0.491739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
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                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu36O">
                  <atomArray count="3 3 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2339.6875</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H3.CO.36Cu/c2*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H,2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,38;37,43;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/CRV:1.2,2.3;1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:43CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC3C3CHHHO1/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s25;s25s26s28;s26s27s29;s21s24;s19s20s22s23;s20s21s23s24s31s32;s22s25s28;s22s23s25s26s29s32s34;s23s24s26s27s30s33s35;s35s36;;s32s33s38;s38;s38;s39;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
