<?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">2022-09-17T20:11:00.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</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>
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                        id="a1"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.24543737"
                        xFract="0.1251559"
                        y3="1.25428772"
                        yFract="0.16806038"
                        z3="3.5075422"
                        zFract="0.17537711"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.74500768"
                        xFract="0.37634153"
                        y3="1.23247185"
                        yFract="0.1651373"
                        z3="3.5299604"
                        zFract="0.17649802"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.2093383"
                        xFract="0.62398587"
                        y3="1.22955997"
                        yFract="0.16474714"
                        z3="3.5268138"
                        zFract="0.17634069"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.70847683"
                        xFract="0.87512811"
                        y3="1.2486777"
                        yFract="0.1673087"
                        z3="3.5065262"
                        zFract="0.17532631"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.24426812"
                        xFract="0.1250384"
                        y3="3.72989472"
                        yFract="0.49976374"
                        z3="3.5082442"
                        zFract="0.17541221"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.74508948"
                        xFract="0.37634975"
                        y3="3.74145189"
                        yFract="0.50131227"
                        z3="3.5278416"
                        zFract="0.17639208"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.20827602"
                        xFract="0.62387912"
                        y3="3.73695524"
                        yFract="0.50070977"
                        z3="3.529279"
                        zFract="0.17646395"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.69598941"
                        xFract="0.87387323"
                        y3="3.73457257"
                        yFract="0.50039052"
                        z3="3.5167948"
                        zFract="0.17583974"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.24200952"
                        xFract="0.12481143"
                        y3="6.22210826"
                        yFract="0.83369219"
                        z3="3.5029618"
                        zFract="0.17514809"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.74438803"
                        xFract="0.37627926"
                        y3="6.22079084"
                        yFract="0.83351567"
                        z3="3.533581"
                        zFract="0.17667905"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.21056905"
                        xFract="0.62410955"
                        y3="6.2183522"
                        yFract="0.83318892"
                        z3="3.5344454"
                        zFract="0.17672227"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.69928054"
                        xFract="0.87420396"
                        y3="6.2161332"
                        yFract="0.8328916"
                        z3="3.5098724"
                        zFract="0.17549362"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00392272"
                        xFract="0.0003942"
                        y3="7.46123873"
                        yFract="0.99972167"
                        z3="5.2036322"
                        zFract="0.26018161"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.45351916"
                        xFract="0.24655788"
                        y3="0.01546056"
                        yFract="0.00207154"
                        z3="5.1824388"
                        zFract="0.25912194"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.99282148"
                        xFract="0.50173624"
                        y3="0.0450391"
                        yFract="0.00603473"
                        z3="5.344842"
                        zFract="0.2672421"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="7.50523098"
                        xFract="0.7542121"
                        y3="0.02200118"
                        yFract="0.00294791"
                        z3="5.1896136"
                        zFract="0.25948068"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="9.95012404"
                        xFract="0.99990313"
                        y3="2.48994738"
                        yFract="0.33362481"
                        z3="5.205488"
                        zFract="0.2602744"/>
                  <atom elementType="Ni"
                        id="a42"
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                        xFract="0.25051198"
                        y3="2.49362568"
                        yFract="0.33411766"
                        z3="5.203392"
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                  <atom elementType="Ni"
                        id="a43"
                        x3="4.9798368"
                        xFract="0.50043139"
                        y3="2.47444279"
                        yFract="0.33154737"
                        z3="5.201219"
                        zFract="0.26006095"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.46156919"
                        xFract="0.74982446"
                        y3="2.47902825"
                        yFract="0.33216177"
                        z3="5.201938"
                        zFract="0.2600969"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="9.95080499"
                        xFract="0.99997156"
                        y3="4.98149385"
                        yFract="0.66746388"
                        z3="5.2015562"
                        zFract="0.26007781"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="2.44485883"
                        xFract="0.24568759"
                        y3="4.97340952"
                        yFract="0.66638067"
                        z3="5.1832684"
                        zFract="0.25916342"/>
                  <atom elementType="Ni"
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                        x3="4.96603753"
                        xFract="0.49904468"
                        y3="4.92261269"
                        yFract="0.65957447"
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                        yFract="0.66477889"
                        z3="5.2226596"
                        zFract="0.26113298"/>
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                        yFract="0.39849058"
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                        yFract="0.25488041"
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                  <atom elementType="H"
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                        xFract="0.34180501"
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                        yFract="0.65543802"
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                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H9NNi48">
                  <atomArray count="4 9 1 48" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2879.332700000002</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">450</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">0.1500</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">510.0000</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 Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.690 1.000 12.011 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 1.000 4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 9 4 1</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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                          units="nonsi2:ev.angstrom-1">0.025016 -0.005940 0.349856 0.011320 -0.002397 0.343661 -0.004270 0.000998 0.345099 -0.027493 -0.006884 0.359080 0.048379 0.003796 0.366991 -0.019084 0.004642 0.346241 0.018092 -0.000953 0.344724 -0.043777 0.006265 0.364405 0.020679 0.000569 0.342607 -0.001947 0.002991 0.339122 -0.005074 -0.000971 0.332359 -0.015241 0.000608 0.340857 -0.001171 0.001653 -0.359372 0.026227 0.023394 -0.352446 -0.002150 0.000326 -0.304163 -0.036107 0.006417 -0.348338 -0.025247 0.030506 -0.330745 0.030353 0.010027 -0.414122 0.011707 -0.009677 -0.295905 -0.025571 0.016319 -0.415758 -0.027292 -0.011966 -0.374977 0.061183 0.001561 -0.325739 0.008501 -0.003635 -0.295264 -0.060819 -0.017093 -0.340644 -0.001644 -0.006913 0.001117 -0.006901 -0.006286 0.001234 0.004837 -0.004495 -0.003560 0.003912 -0.000447 -0.002196 -0.001595 -0.008998 -0.003066 -0.002395 0.000269 0.004495 -0.001278 0.003394 0.003065 -0.000056 0.000843 0.002369 -0.006082 0.005218 -0.003445 -0.001172 -0.000335 -0.002158 -0.003339 0.000501 0.000509 -0.000717 -0.001743 -0.000480 -0.000612 0.001096 -0.003538 -0.000245 0.001176 -0.002303 -0.002189 -0.000486 -0.003535 0.000358 -0.000676 -0.000871 0.002347 -0.003124 0.001941 0.002777 0.000955 0.002933 0.000057 0.009919 0.003905 0.001498 0.003375 0.005646 -0.005518 -0.004953 0.003667 0.004410 -0.000909 0.004800 -0.005879 -0.013628 -0.016624 0.002773 -0.000082 -0.000765 0.009281 -0.006320 -0.003214 0.001950 -0.001900 0.005017 0.017713 0.000167 0.002023 -0.005141 0.009695 0.006272 -0.006728 -0.008432 -0.018713 -0.006474 0.013915 -0.001222 -0.000489 -0.001420 -0.001079 -0.017605 -0.004805 0.002376 -0.013813 -0.000891 0.006913 -0.013879 0.000735 -0.005203 0.003899 -0.032891 0.021624 0.057152 -0.000501 -0.014090 0.013939 -0.000045 -0.006643 0.010633 0.008464 -0.004730 0.024827 -0.005440 0.349597 0.011557 -0.001798 0.342886 -0.004088 0.001526 0.344725 -0.027876 -0.006208 0.358033 0.048215 0.003679 0.366339 -0.018973 0.004474 0.345312 0.018284 -0.001026 0.345408 -0.043989 0.006191 0.363368 0.020678 0.000520 0.343057 -0.001584 0.003010 0.337426 -0.005225 -0.000962 0.331923 -0.015584 0.000513 0.340747 -0.001944 0.001727 -0.360354 0.026597 0.023781 -0.353645 -0.001948 0.000894 -0.305099 -0.036101 0.006168 -0.348597 -0.025810 0.030927 -0.332012 0.031516 0.010215 -0.414958 0.011728 -0.009314 -0.295464 -0.026295 0.016830 -0.415943 -0.028114 -0.011993 -0.375560 0.061432 0.001347 -0.326700 0.008781 -0.004194 -0.296077 -0.060785 -0.017043 -0.340307 -0.001366 -0.006098 -0.000803 -0.004775 -0.004943 -0.000074 0.003980 -0.003339 -0.004004 0.002504 -0.000612 -0.003055 -0.001616 -0.007309 -0.003814 -0.001490 -0.000087 0.002215 -0.000692 0.001372 0.000917 -0.000494 -0.001541 -0.000175 -0.004538 0.002816 -0.003384 -0.001035 -0.000068 -0.002627 -0.002470 0.000230 0.000504 -0.001574 -0.001926 -0.001558 -0.002041 0.000012 -0.003813 -0.000243 0.001076 -0.003332 -0.001121 -0.001261 -0.001993 -0.000083 -0.001188 -0.000378 0.001561 -0.002736 0.000103 0.003352 0.000697 0.001172 0.000650 0.008364 0.003705 0.000901 0.003190 0.003332 -0.006049 -0.004134 0.004121 0.003408 -0.000828 0.002672 -0.002433 -0.010726 -0.008607 0.001904 0.000785 0.000100 0.007180 -0.006646 -0.003684 -0.000154 -0.000876 0.007386 0.004771 -0.001768 0.004519 0.001797 -0.001359 0.003874 -0.000733 -0.006873 -0.004058 0.005628 -0.000613 -0.003518 0.004634 0.000542 0.003435 -0.004446 -0.000862 0.001936 -0.000782 -0.000010 0.002156 0.005053 -0.007280 0.005528 0.007802 -0.006755 0.002672 0.016930 0.003301 -0.003321 0.002317 0.000864 -0.005854 -0.001536 0.002764 0.003596</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-324.99284947</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-324.95811914</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-324.97548430</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.8464</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3176531E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</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="Ni"
                        id="a1"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.24541"
                        xFract="0.12515315"
                        y3="1.25419"
                        yFract="0.16804729"
                        z3="3.50756"
                        zFract="0.175378"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.74491"
                        xFract="0.37633171"
                        y3="1.23238"
                        yFract="0.16512499"
                        z3="3.52998"
                        zFract="0.176499"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.20941"
                        xFract="0.62399307"
                        y3="1.22949"
                        yFract="0.16473777"
                        z3="3.52676"
                        zFract="0.176338"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.70853"
                        xFract="0.87513345"
                        y3="1.24867"
                        yFract="0.16730767"
                        z3="3.50649"
                        zFract="0.1753245"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.24425"
                        xFract="0.12503658"
                        y3="3.72976"
                        yFract="0.49974569"
                        z3="3.5082"
                        zFract="0.17541"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.74505"
                        xFract="0.37634578"
                        y3="3.74146"
                        yFract="0.50131336"
                        z3="3.52791"
                        zFract="0.1763955"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.20826"
                        xFract="0.62387751"
                        y3="3.7370"
                        yFract="0.50071577"
                        z3="3.52932"
                        zFract="0.176466"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.69599"
                        xFract="0.87387329"
                        y3="3.73458"
                        yFract="0.50039152"
                        z3="3.51683"
                        zFract="0.1758415"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.24192"
                        xFract="0.12480243"
                        y3="6.22218"
                        yFract="0.8337018"
                        z3="3.50291"
                        zFract="0.1751455"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.74437"
                        xFract="0.37627745"
                        y3="6.22079"
                        yFract="0.83351556"
                        z3="3.53355"
                        zFract="0.1766775"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.21052"
                        xFract="0.62410462"
                        y3="6.21836"
                        yFract="0.83318997"
                        z3="3.53445"
                        zFract="0.1767225"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.69927"
                        xFract="0.8742029"
                        y3="6.21611"
                        yFract="0.83288849"
                        z3="3.50987"
                        zFract="0.1754935"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00391"
                        xFract="0.00039292"
                        y3="7.46125"
                        yFract="0.99972318"
                        z3="5.20358"
                        zFract="0.260179"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.45352"
                        xFract="0.24655796"
                        y3="0.01548"
                        yFract="0.00207415"
                        z3="5.18241"
                        zFract="0.2591205"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.99279"
                        xFract="0.50173308"
                        y3="0.04503"
                        yFract="0.00603351"
                        z3="5.34479"
                        zFract="0.2672395"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="7.50524"
                        xFract="0.75421301"
                        y3="0.02199"
                        yFract="0.00294641"
                        z3="5.1896"
                        zFract="0.25948"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="9.95016"
                        xFract="0.99990674"
                        y3="2.4899"
                        yFract="0.33361846"
                        z3="5.20552"
                        zFract="0.260276"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="2.49291"
                        xFract="0.25051633"
                        y3="2.49364"
                        yFract="0.33411958"
                        z3="5.20343"
                        zFract="0.2601715"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.97984"
                        xFract="0.50043171"
                        y3="2.47459"
                        yFract="0.33156709"
                        z3="5.20128"
                        zFract="0.260064"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.46159"
                        xFract="0.74982655"
                        y3="2.47908"
                        yFract="0.3321687"
                        z3="5.20202"
                        zFract="0.260101"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="9.95073"
                        xFract="0.99996402"
                        y3="4.98142"
                        yFract="0.66745398"
                        z3="5.20161"
                        zFract="0.2600805"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="2.44492"
                        xFract="0.24569374"
                        y3="4.9734"
                        yFract="0.66637939"
                        z3="5.18334"
                        zFract="0.259167"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="4.96595"
                        xFract="0.49903588"
                        y3="4.92242"
                        yFract="0.65954865"
                        z3="5.35285"
                        zFract="0.2676425"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="7.49173"
                        xFract="0.75285537"
                        y3="4.96145"
                        yFract="0.66477823"
                        z3="5.22265"
                        zFract="0.2611325"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.08972"
                        xFract="0.4109822"
                        y3="2.97397"
                        yFract="0.39847837"
                        z3="10.37751"
                        zFract="0.5188755"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.13496"
                        xFract="0.41552843"
                        y3="1.90223"
                        yFract="0.25487732"
                        z3="8.95248"
                        zFract="0.447624"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.5906"
                        xFract="0.26033334"
                        y3="2.61247"
                        yFract="0.35004146"
                        z3="9.48297"
                        zFract="0.4741485"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.40126"
                        xFract="0.3417978"
                        y3="4.89188"
                        yFract="0.65545664"
                        z3="8.85786"
                        zFract="0.442893"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.4752"
                        xFract="0.34922814"
                        y3="3.80026"
                        yFract="0.50919189"
                        z3="7.46174"
                        zFract="0.373087"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.9435"
                        xFract="0.59727137"
                        y3="3.35305"
                        yFract="0.44927081"
                        z3="8.04215"
                        zFract="0.4021075"/>
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                        id="a55"
                        x3="5.83959"
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                        y3="4.6540"
                        yFract="0.6235834"
                        z3="9.23228"
                        zFract="0.461614"/>
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                        id="a56"
                        x3="6.82234"
                        xFract="0.68558734"
                        y3="5.56751"
                        yFract="0.74598342"
                        z3="7.11765"
                        zFract="0.3558825"/>
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                        id="a57"
                        x3="3.95363"
                        xFract="0.3973063"
                        y3="6.18887"
                        yFract="0.82923864"
                        z3="7.25297"
                        zFract="0.3626485"/>
                  <atom elementType="C"
                        id="a58"
                        x3="3.66749"
                        xFract="0.36855166"
                        y3="2.80623"
                        yFract="0.37600311"
                        z3="9.37389"
                        zFract="0.4686945"/>
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                        id="a59"
                        x3="3.91882"
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                        y3="4.00172"
                        yFract="0.53618526"
                        z3="8.4588"
                        zFract="0.42294"/>
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                        id="a60"
                        x3="5.41081"
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                        y3="4.29027"
                        yFract="0.5748477"
                        z3="8.27798"
                        zFract="0.413899"/>
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                        id="a61"
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                        xFract="0.57769562"
                        y3="5.28533"
                        yFract="0.70817449"
                        z3="7.19089"
                        zFract="0.3595445"/>
                  <atom elementType="N"
                        id="a62"
                        x3="4.87103"
                        xFract="0.48949723"
                        y3="6.26532"
                        yFract="0.83948207"
                        z3="6.79741"
                        zFract="0.3398705"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H9NNi48">
                  <atomArray count="4 9 1 48" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2879.332700000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
