<?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">2022-01-26T15:48:25.000</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">7.267048791</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="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.6335244"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="3.6335244"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="3.6335244"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="1.8167622"
                        yFract="0.2500"
                        z3="1.2846448"
                        zFract="0.06423224"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="1.8167622"
                        yFract="0.2500"
                        z3="1.2846448"
                        zFract="0.06423224"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="1.8167622"
                        yFract="0.2500"
                        z3="1.2846448"
                        zFract="0.06423224"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="5.45028659"
                        yFract="0.7500"
                        z3="1.2846448"
                        zFract="0.06423224"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="5.45028659"
                        yFract="0.7500"
                        z3="1.2846448"
                        zFract="0.06423224"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="5.45028659"
                        yFract="0.7500"
                        z3="1.2846448"
                        zFract="0.06423224"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.5692898"
                        zFract="0.12846449"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.5692898"
                        zFract="0.12846449"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.5692898"
                        zFract="0.12846449"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.6335244"
                        yFract="0.5000"
                        z3="2.5692898"
                        zFract="0.12846449"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="3.6335244"
                        yFract="0.5000"
                        z3="2.5692898"
                        zFract="0.12846449"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="3.6335244"
                        yFract="0.5000"
                        z3="2.5692898"
                        zFract="0.12846449"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.28946201"
                        xFract="0.16729163"
                        y3="1.81979474"
                        yFract="0.2504173"
                        z3="3.8846576"
                        zFract="0.19423288"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.85584447"
                        xFract="0.50024778"
                        y3="1.81992017"
                        yFract="0.25043456"
                        z3="3.8848628"
                        zFract="0.19424314"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.42640498"
                        xFract="0.83374598"
                        y3="1.81802419"
                        yFract="0.25017366"
                        z3="3.8798916"
                        zFract="0.19399458"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="1.28762553"
                        xFract="0.16705337"
                        y3="5.45215488"
                        yFract="0.75025709"
                        z3="3.8786554"
                        zFract="0.19393277"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.8589744"
                        xFract="0.50065385"
                        y3="5.45100996"
                        yFract="0.75009954"
                        z3="3.8785448"
                        zFract="0.19392724"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.42703124"
                        xFract="0.83382723"
                        y3="5.45152054"
                        yFract="0.7501698"
                        z3="3.8801344"
                        zFract="0.19400672"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0033012"
                        xFract="0.00042829"
                        y3="0.0028186"
                        yFract="0.00038786"
                        z3="5.0370348"
                        zFract="0.25185174"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.56902287"
                        xFract="0.33329871"
                        y3="7.26559683"
                        yFract="0.9998002"
                        z3="5.0399164"
                        zFract="0.25199582"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.14022074"
                        xFract="0.6668796"
                        y3="0.00341529"
                        yFract="0.00046997"
                        z3="5.0399596"
                        zFract="0.25199798"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00788415"
                        xFract="0.00102287"
                        y3="3.63608806"
                        yFract="0.50035278"
                        z3="5.0423336"
                        zFract="0.25211668"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.57370948"
                        xFract="0.33390674"
                        y3="3.64086332"
                        yFract="0.50100989"
                        z3="5.0405252"
                        zFract="0.25202626"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.1478678"
                        xFract="0.66787171"
                        y3="3.63635157"
                        yFract="0.50038904"
                        z3="5.0410436"
                        zFract="0.25205218"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.68398002"
                        xFract="0.60768805"
                        y3="0.90652001"
                        yFract="0.1247439"
                        z3="7.67798"
                        zFract="0.383899"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.6720"
                        xFract="0.34665871"
                        y3="1.07600001"
                        yFract="0.14806561"
                        z3="6.7980"
                        zFract="0.3399"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.16893002"
                        xFract="0.54086673"
                        y3="1.12191003"
                        yFract="0.15438317"
                        z3="6.72944"
                        zFract="0.336472"/>
                  <atom elementType="O"
                        id="a34"
                        x3="2.11825997"
                        xFract="0.27481784"
                        y3="0.81405997"
                        yFract="0.11202071"
                        z3="7.85336"
                        zFract="0.392668"/>
                  <atom elementType="O"
                        id="a35"
                        x3="4.72266003"
                        xFract="0.6127063"
                        y3="1.38385"
                        yFract="0.19042806"
                        z3="5.67408"
                        zFract="0.283704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
               </bondArray>
               <formula concise="C2HCu30O2">
                  <atomArray count="2 1 30 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1962.400200000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2HO2.30Cu/c3-1-2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,35,34;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/CRV:1.3,2.2,3.1,4.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuHC2CO1O3/rB:s1;s2;;s4;s5;s1s2s4s5;s2s3s5s6s7;s3s6s8;s4s5;s5s6s10;s6s11;s1s7;s2s7s8s13;s3s8s9s14;s4s7s10;s5s7s8s10s11s16;s6s8s9s11s12s17;s7s13s14s16s17;s8s14s15s17s18s19;s9s15s18s20;s10s16s17;s11s17s18s22;s12s18s23;s13s19;s22s23;s15s20s21;s16s19s22;s17s19s20s22s23s28;s18s20s21s23s24s29;;;s27s31s32;s32;s20s27s33;/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-03</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">0.1500</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">351.0000</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="4">PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 1.00 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 1.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">30 1 2 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
               <module cmlx:templateRef="forces" id="forces">
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                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-137.27846520</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-137.27029549</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-137.27438035</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3791</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3875182E-04</array>
                  </module>
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            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.707869219</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.267048791</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="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
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                        x3="5.13858"
                        xFract="0.66666673"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.63352"
                        yFract="0.4999994"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
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                        x3="2.56929"
                        xFract="0.33333337"
                        y3="3.63352"
                        yFract="0.4999994"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
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                        x3="5.13858"
                        xFract="0.66666673"
                        y3="3.63352"
                        yFract="0.4999994"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="1.28464"
                        xFract="0.16666603"
                        y3="1.81676"
                        yFract="0.2499997"
                        z3="1.28464"
                        zFract="0.064232"/>
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                        x3="3.85393"
                        xFract="0.4999994"
                        y3="1.81676"
                        yFract="0.2499997"
                        z3="1.28464"
                        zFract="0.064232"/>
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                        x3="6.42322"
                        xFract="0.83333277"
                        y3="1.81676"
                        yFract="0.2499997"
                        z3="1.28464"
                        zFract="0.064232"/>
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                        xFract="0.16666603"
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                        yFract="0.75000047"
                        z3="1.28464"
                        zFract="0.064232"/>
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                        xFract="0.4999994"
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                        yFract="0.75000047"
                        z3="1.28464"
                        zFract="0.064232"/>
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                        xFract="0.83333277"
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                        yFract="0.75000047"
                        z3="1.28464"
                        zFract="0.064232"/>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.56929"
                        zFract="0.1284645"/>
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                        x3="2.56929"
                        xFract="0.33333337"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.56929"
                        zFract="0.1284645"/>
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                        x3="5.13858"
                        xFract="0.66666673"
                        y3="0.0000"
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                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
               </bondArray>
               <formula concise="C2HCu30O2">
                  <atomArray count="2 1 30 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1962.400200000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2HO2.30Cu/c3-1-2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,35,34;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/CRV:1.3,2.2,3-1,4.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:35CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuHC3C3O1O/rB:s1;s2;;s4;s5;s1s2s4s5;s2s3s5s6s7;s3s6s8;s4s5;s5s6s10;s6s11;s1s7;s2s7s8s13;s3s8s9s14;s4s7s10;s5s7s8s10s11s16;s6s8s9s11s12s17;s7s13s14s16s17;s8s14s15s17s18s19;s9s15s18s20;s10s16s17;s11s17s18s22;s12s18s23;s13s19;s14s19s20s25;s15s20s21s26;s16s19s22;s17s19s20s22s23s28;s18s20s21s23s24s29;;s26;s31s32;s32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
