<?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">5.3.5</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">31Mar14 (build Nov 26 2017 16:10:14) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-02-28T02:55:48.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.668700218</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.668700218</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">60.0</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="25.0002"
                        zFract="0.41667"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.55620792"
                        xFract="0.33333001"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="25.0002"
                        zFract="0.41667"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.11249253"
                        xFract="0.66667002"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="25.0002"
                        zFract="0.41667"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.55620792"
                        yFract="0.33333001"
                        z3="25.0002"
                        zFract="0.41667"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.55620792"
                        xFract="0.33333001"
                        y3="2.55620792"
                        yFract="0.33333001"
                        z3="25.0002"
                        zFract="0.41667"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.11249253"
                        xFract="0.66667002"
                        y3="2.55620792"
                        yFract="0.33333001"
                        z3="25.0002"
                        zFract="0.41667"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.11249253"
                        yFract="0.66667002"
                        z3="25.0002"
                        zFract="0.41667"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="2.55620792"
                        xFract="0.33333001"
                        y3="5.11249253"
                        yFract="0.66667002"
                        z3="25.0002"
                        zFract="0.41667"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.11249253"
                        xFract="0.66667002"
                        y3="5.11249253"
                        yFract="0.66667002"
                        z3="25.0002"
                        zFract="0.41667"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="7.66737959"
                        xFract="0.99982779"
                        y3="0.00071373"
                        yFract="0.00009307"
                        z3="28.4874288"
                        zFract="0.47479048"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="1.29528196"
                        xFract="0.16890502"
                        y3="1.29233956"
                        yFract="0.16852133"
                        z3="26.749227"
                        zFract="0.44582045"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.54826445"
                        xFract="0.33229418"
                        y3="7.66184517"
                        yFract="0.9991061"
                        z3="28.4753256"
                        zFract="0.47458876"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.83577932"
                        xFract="0.50018637"
                        y3="1.27486689"
                        yFract="0.16624289"
                        z3="26.738172"
                        zFract="0.4456362"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.11454736"
                        xFract="0.66693797"
                        y3="0.00653067"
                        yFract="0.0008516"
                        z3="28.4783628"
                        zFract="0.47463938"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="6.37847193"
                        xFract="0.83175398"
                        y3="1.29432606"
                        yFract="0.16878037"
                        z3="26.7485856"
                        zFract="0.44580976"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.00400383"
                        xFract="0.0005221"
                        y3="2.55446467"
                        yFract="0.33310269"
                        z3="28.4616828"
                        zFract="0.47436138"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="1.29240252"
                        xFract="0.16852954"
                        y3="3.83366721"
                        yFract="0.49991095"
                        z3="26.7565164"
                        zFract="0.44594194"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.59246929"
                        xFract="0.3380585"
                        y3="2.52474639"
                        yFract="0.32922742"
                        z3="28.5598302"
                        zFract="0.47599717"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.83530172"
                        xFract="0.50012409"
                        y3="3.83523025"
                        yFract="0.50011477"
                        z3="26.709249"
                        zFract="0.44515415"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.08874755"
                        xFract="0.66357367"
                        y3="2.51687186"
                        yFract="0.32820058"
                        z3="28.5605586"
                        zFract="0.47600931"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.36393338"
                        xFract="0.82985815"
                        y3="3.83699504"
                        yFract="0.5003449"
                        z3="26.7629088"
                        zFract="0.44604848"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.65752615"
                        xFract="0.9985429"
                        y3="5.11449521"
                        yFract="0.66693117"
                        z3="28.463295"
                        zFract="0.47438825"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.28814877"
                        xFract="0.16797485"
                        y3="6.37185591"
                        yFract="0.83089125"
                        z3="26.7496008"
                        zFract="0.44582668"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.5782256"
                        xFract="0.33620112"
                        y3="5.12511122"
                        yFract="0.6683155"
                        z3="28.5636324"
                        zFract="0.47606054"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.82755349"
                        xFract="0.49911372"
                        y3="6.3941147"
                        yFract="0.8337938"
                        z3="26.739771"
                        zFract="0.44566285"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.07125409"
                        xFract="0.66129252"
                        y3="5.16163057"
                        yFract="0.67307763"
                        z3="28.5668064"
                        zFract="0.47611344"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.36893521"
                        xFract="0.83051039"
                        y3="6.37794601"
                        yFract="0.8316854"
                        z3="26.7494226"
                        zFract="0.44582371"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.78944696"
                        xFract="0.49414462"
                        y3="3.82788317"
                        yFract="0.49915671"
                        z3="29.6461572"
                        zFract="0.49410262"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.03339586"
                        xFract="0.39555541"
                        y3="3.82181623"
                        yFract="0.49836558"
                        z3="30.4600644"
                        zFract="0.50766774"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.74301233"
                        xFract="0.61848973"
                        y3="3.81835803"
                        yFract="0.49791463"
                        z3="30.2369046"
                        zFract="0.50394841"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
               </bondArray>
               <formula concise="CH2Cu27">
                  <atomArray count="1 2 27" elementType="C H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1727.752700000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH2.27Cu/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28;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/CRV:1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:30CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC6HH/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;;s1s2s4s5;;s2s3s5s6s11;s10s13;s3s6s10s13s14;s11;s4s5s7s8s11s16;s11s13s16s17;s5s6s8s9s13s17s18;s13s14s15s18s19;s6s9s15s19s20;s21;s7s8s12s17;s12s17s18s19s23;s8s9s12s19s23s24;s19s20s21s22s24s25;s9s21s22s25s26;s18s20s24s26;s28;s28;/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">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-02</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">465.7961</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">0.10</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu_pv 06Sep2000|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.55 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">17.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">27 1 2</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="5">1 2 3 4 5</array>
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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
               </bondArray>
               <formula concise="CH2Cu27">
                  <atomArray count="1 2 27" elementType="C H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1727.752700000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH2.27Cu/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28;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/CRV:1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:30CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC6HH/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;;s1s2s4s5;;s2s3s5s6s11;s10s13;s3s6s10s13s14;s11;s4s5s7s8s11s16;s11s13s16s17;s5s6s8s9s13s17s18;s13s14s15s18s19;s6s9s15s19s20;s21;s7s8s12s17;s12s17s18s19s23;s8s9s12s19s23s24;s19s20s21s22s24s25;s9s21s22s25s26;s18s20s24s26;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
