<?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 Jul 12 2022 11:36:42) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-07-08T01:25:45.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.829199791355054</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.012800217</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">60.0</scalar>
               </crystal>
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                        yFract="0.58472091"
                        z3="5.15439752"
                        zFract="0.27110144"/>
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                        id="a2"
                        x3="3.68914677"
                        xFract="0.33309957"
                        y3="0.71887824"
                        yFract="0.08445134"
                        z3="5.13646788"
                        zFract="0.27015841"/>
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                        y3="0.72165301"
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                        z3="5.14347485"
                        zFract="0.27052695"/>
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                        zFract="0.27075291"/>
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                        zFract="0.2711508"/>
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                        yFract="0.33479521"
                        z3="5.14970649"
                        zFract="0.27085471"/>
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                        xFract="0.83239675"
                        y3="2.84732981"
                        yFract="0.3344945"
                        z3="5.1615393"
                        zFract="0.27147707"/>
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                        zFract="0.37531522"/>
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                        yFract="0.41776514"
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                        zFract="0.37538436"/>
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                        id="a19"
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                        y3="5.68041713"
                        yFract="0.66731584"
                        z3="7.13981184"
                        zFract="0.37552658"/>
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                        yFract="0.16792953"
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                        id="a21"
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                        yFract="0.16749078"
                        z3="7.15541888"
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                        xFract="0.91742843"
                        y3="7.81528947"
                        yFract="0.91811329"
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                        id="a23"
                        x3="8.61053938"
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                        yFract="0.91840821"
                        z3="7.14636822"
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                        id="a24"
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                        xFract="0.41718143"
                        y3="1.43178849"
                        yFract="0.16820158"
                        z3="7.16479656"
                        zFract="0.37684068"/>
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                        id="a25"
                        x3="7.38413685"
                        xFract="0.66777837"
                        y3="1.42099152"
                        yFract="0.16693319"
                        z3="7.17049109"
                        zFract="0.37714019"/>
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                        y3="5.68910746"
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                        yFract="0.74744588"
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                  <bond atomRefs2="a7 a11" order="S"/>
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                  <bond atomRefs2="a11 a20" order="S"/>
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                  <bond atomRefs2="a12 a50" order="S"/>
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                  <bond atomRefs2="a45 a47" order="S"/>
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                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
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                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
               </bondArray>
               <formula concise="C2H2Ni64O2">
                  <atomArray count="2 2 64 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3812.3978000000047</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</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-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</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">662.0000</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">0.05</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>
            </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 Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Ni O C H</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 6.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">64 2 2 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-387.23286337</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-387.07495663</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-387.15391000</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4401</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8438372E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.829199791</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.829199791355054</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.012800217</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">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="11.06401"
                        xFract="0.83189011"
                        y3="5.00077"
                        yFract="0.58747324"
                        z3="5.1586"
                        zFract="0.27132247"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.68775"
                        xFract="0.33117935"
                        y3="0.74915"
                        yFract="0.08800756"
                        z3="5.14272"
                        zFract="0.27048725"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.61009"
                        xFract="0.83192335"
                        y3="0.74989"
                        yFract="0.08809449"
                        z3="5.1631"
                        zFract="0.27155916"/>
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                        id="a4"
                        x3="6.14713"
                        xFract="0.3314831"
                        y3="5.00375"
                        yFract="0.58782332"
                        z3="5.14467"
                        zFract="0.27058981"/>
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                        id="a5"
                        x3="9.83648"
                        xFract="0.58165069"
                        y3="7.13487"
                        yFract="0.83817995"
                        z3="5.13714"
                        zFract="0.27019376"/>
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                        id="a6"
                        x3="12.29335"
                        xFract="0.8317397"
                        y3="7.13261"
                        yFract="0.83791446"
                        z3="5.13777"
                        zFract="0.2702269"/>
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                        id="a7"
                        x3="2.46075"
                        xFract="0.08143146"
                        y3="2.8758"
                        yFract="0.33783908"
                        z3="5.15835"
                        zFract="0.27130933"/>
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                        id="a8"
                        x3="9.83852"
                        xFract="0.83222721"
                        y3="2.87242"
                        yFract="0.33744201"
                        z3="5.16838"
                        zFract="0.27183686"/>
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                        id="a9"
                        x3="8.60602"
                        xFract="0.58149097"
                        y3="5.00637"
                        yFract="0.5881311"
                        z3="5.14608"
                        zFract="0.27066397"/>
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                        id="a10"
                        x3="3.68909"
                        xFract="0.08138784"
                        y3="5.00409"
                        yFract="0.58786326"
                        z3="5.14778"
                        zFract="0.27075338"/>
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                        id="a11"
                        x3="1.22915"
                        xFract="0.08101596"
                        y3="0.74968"
                        yFract="0.08806982"
                        z3="5.15731"
                        zFract="0.27125463"/>
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                        id="a12"
                        x3="6.15009"
                        xFract="0.5816187"
                        y3="0.7504"
                        yFract="0.08815441"
                        z3="5.15003"
                        zFract="0.27087173"/>
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                        id="a13"
                        x3="7.37606"
                        xFract="0.331439"
                        y3="7.13307"
                        yFract="0.8379685"
                        z3="5.13379"
                        zFract="0.27001756"/>
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                        id="a14"
                        x3="4.91769"
                        xFract="0.08142705"
                        y3="7.13142"
                        yFract="0.83777466"
                        z3="5.14005"
                        zFract="0.27034682"/>
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                        id="a15"
                        x3="4.91701"
                        xFract="0.33124636"
                        y3="2.87715"
                        yFract="0.33799767"
                        z3="5.13543"
                        zFract="0.27010382"/>
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                        id="a16"
                        x3="7.37516"
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                        y3="2.8748"
                        yFract="0.3377216"
                        z3="5.1556"
                        zFract="0.27116469"/>
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                        id="a17"
                        x3="12.2906"
                        xFract="0.91531762"
                        y3="5.70496"
                        yFract="0.67019905"
                        z3="7.15421"
                        zFract="0.37628387"/>
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                        id="a18"
                        x3="11.06982"
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                        y3="3.58561"
                        yFract="0.42122511"
                        z3="7.19168"
                        zFract="0.37825465"/>
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                        id="a19"
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                        y3="5.70839"
                        yFract="0.670602"
                        z3="7.14475"
                        zFract="0.37578631"/>
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                        id="a20"
                        x3="2.4559"
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                        y3="1.45879"
                        yFract="0.17137362"
                        z3="7.15622"
                        zFract="0.37638959"/>
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                        id="a21"
                        x3="9.84991"
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                        y3="1.47036"
                        yFract="0.17273283"
                        z3="7.20527"
                        zFract="0.37896943"/>
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                        id="a22"
                        x3="13.52322"
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                        y3="7.83935"
                        yFract="0.92093984"
                        z3="7.14521"
                        zFract="0.3758105"/>
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                        id="a23"
                        x3="8.60858"
                        xFract="0.41525777"
                        y3="7.84087"
                        yFract="0.9211184"
                        z3="7.12982"
                        zFract="0.37500105"/>
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                        id="a24"
                        x3="4.91872"
                        xFract="0.41463309"
                        y3="1.46048"
                        yFract="0.17157216"
                        z3="7.13487"
                        zFract="0.37526666"/>
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                        id="a25"
                        x3="7.39034"
                        xFract="0.66604475"
                        y3="1.46125"
                        yFract="0.17166262"
                        z3="7.1621"
                        zFract="0.37669885"/>
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                        id="a26"
                        x3="4.91994"
                        xFract="0.16521351"
                        y3="5.70888"
                        yFract="0.67065956"
                        z3="7.14339"
                        zFract="0.37571478"/>
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                        id="a27"
                        x3="7.3790"
                        xFract="0.41544309"
                        y3="5.70802"
                        yFract="0.67055853"
                        z3="7.1452"
                        zFract="0.37580998"/>
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                        id="a28"
                        x3="6.14758"
                        xFract="0.41484678"
                        y3="3.58529"
                        yFract="0.42118752"
                        z3="7.14634"
                        zFract="0.37586994"/>
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                        id="a29"
                        x3="11.06782"
                        xFract="0.66566895"
                        y3="7.83723"
                        yFract="0.92069079"
                        z3="7.13984"
                        zFract="0.37552806"/>
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                        id="a30"
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                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
               </bondArray>
               <formula concise="C2H2Ni64O2">
                  <atomArray count="2 2 64 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3812.3978000000047</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
