<?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">2022-04-06T13:16:34.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.617895155</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155786215</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447383"
                        xFract="0.16666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894753"
                        xFract="0.33333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="6.46342141"
                        xFract="0.66666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789511"
                        xFract="0.83333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="0.0000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894762"
                        xFract="0.16666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342132"
                        xFract="0.33333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.6178952"
                        xFract="0.66666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.7723689"
                        xFract="0.83333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631589"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631584"
                        xFract="0.0000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078963"
                        xFract="0.33333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526347"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526342"
                        xFract="0.5000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973721"
                        xFract="0.83333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078968"
                        xFract="0.16666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078963"
                        xFract="0.0000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526342"
                        xFract="0.33333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973725"
                        xFract="0.66666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973721"
                        xFract="0.5000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.054211"
                        xFract="0.83333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="9.33093502"
                        xFract="0.99976654"
                        y3="1.23850604"
                        yFract="0.16594581"
                        z3="4.0306308"
                        zFract="0.20153154"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.17947215"
                        xFract="0.33357125"
                        y3="7.45611515"
                        yFract="0.99903515"
                        z3="4.0348044"
                        zFract="0.20174022"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.86810596"
                        xFract="0.16617518"
                        y3="2.48726944"
                        yFract="0.33326599"
                        z3="4.0299124"
                        zFract="0.20149562"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.02420831"
                        xFract="0.49978304"
                        y3="1.24210642"
                        yFract="0.16642822"
                        z3="4.0246824"
                        zFract="0.20123412"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="11.49115634"
                        xFract="0.83372633"
                        y3="7.45854028"
                        yFract="0.99936009"
                        z3="4.0269354"
                        zFract="0.20134677"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17080056"
                        xFract="0.6646669"
                        y3="2.49895251"
                        yFract="0.33483139"
                        z3="4.062655"
                        zFract="0.20313275"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87308633"
                        xFract="0.00057286"
                        y3="4.96778062"
                        yFract="0.66562645"
                        z3="4.0351294"
                        zFract="0.20175647"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.0442544"
                        xFract="0.3355686"
                        y3="3.72799582"
                        yFract="0.4995093"
                        z3="4.067634"
                        zFract="0.2033817"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.02651132"
                        xFract="0.16707479"
                        y3="6.21230904"
                        yFract="0.83237919"
                        z3="4.032006"
                        zFract="0.2016003"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.16761186"
                        xFract="0.49986545"
                        y3="4.95336015"
                        yFract="0.66369427"
                        z3="4.0746466"
                        zFract="0.20373233"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.32984541"
                        xFract="0.83266378"
                        y3="3.73090024"
                        yFract="0.49989846"
                        z3="4.0308936"
                        zFract="0.20154468"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.328017"
                        xFract="0.66606786"
                        y3="6.21444937"
                        yFract="0.83266597"
                        z3="4.0360556"
                        zFract="0.20180278"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="8.61033524"
                        xFract="0.99908706"
                        y3="0.00053296"
                        yFract="0.00007141"
                        z3="6.0324722"
                        zFract="0.30162361"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.14886535"
                        xFract="0.16636057"
                        y3="1.23874091"
                        yFract="0.16597728"
                        z3="6.0390052"
                        zFract="0.30195026"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.28385408"
                        xFract="0.3319184"
                        y3="2.46542901"
                        yFract="0.33033962"
                        z3="6.0071266"
                        zFract="0.30035633"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.6125665"
                        xFract="0.49968677"
                        y3="7.45876209"
                        yFract="0.99938981"
                        z3="6.0359846"
                        zFract="0.30179923"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.45400145"
                        xFract="0.66792485"
                        y3="1.2087898"
                        yFract="0.16196417"
                        z3="6.0005628"
                        zFract="0.30002814"/>
                  <atom elementType="Ni"
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                        x3="8.63674034"
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                        y3="2.47525761"
                        yFract="0.33165654"
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                        zFract="0.30055317"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.15191445"
                        xFract="0.00013321"
                        y3="3.72523678"
                        yFract="0.49913962"
                        z3="6.0370584"
                        zFract="0.30185292"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.29112452"
                        xFract="0.16433525"
                        y3="4.97947385"
                        yFract="0.66719321"
                        z3="6.024995"
                        zFract="0.30124975"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.45653214"
                        xFract="0.33158827"
                        y3="6.23354553"
                        yFract="0.83522464"
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                        zFract="0.30119173"/>
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                        id="a46"
                        x3="6.45749622"
                        xFract="0.49924024"
                        y3="3.73273607"
                        yFract="0.50014444"
                        z3="6.248136"
                        zFract="0.3124068"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.62981237"
                        xFract="0.6681459"
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                        y3="6.212809"
                        yFract="0.83244618"
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                        zFract="0.30175208"/>
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                        zFract="0.57806805"/>
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                        id="a50"
                        x3="7.27244773"
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                        y3="2.88970391"
                        yFract="0.38718766"
                        z3="10.7759162"
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                        z3="10.7243226"
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                  <atom elementType="H"
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                        x3="7.65036398"
                        xFract="0.49951231"
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                        yFract="0.77643536"
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
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                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a62" order="S"/>
                  <bond atomRefs2="a53 a62" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a55 a63" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a58 a64" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H11NNi48">
                  <atomArray count="4 11 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">0</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">512.0000</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">58.69 1.00 12.01 14.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 1.00 4.00 5.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 11 4 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-17.6031 -13.9902 -11.7138 -11.6014 -8.5065 -7.2406 -6.6934 -6.3485 -5.7247 -5.2814 -5.1069 -4.4979 -4.1662 -4.1623 -4.1539 -4.1394 -4.1359 -4.1194 -3.8769 -3.7967 -3.5181 -3.4697 -3.3664 -3.1113 -3.1070 -3.1047 -3.0985 -3.0728 -2.9939 -2.9708 -2.7709 -2.7515 -2.7499 -2.7413 -2.6409 -2.6319 -2.6310 -2.3517 -2.2446 -2.2426 -2.2151 -2.1180 -2.1047 -2.1032 -2.0717 -2.0683 -2.0636 -2.0533 -2.0464 -1.9953 -1.9869 -1.9864 -1.9435 -1.7865 -1.7848 -1.7401 -1.7387 -1.7117 -1.7016 -1.6980 -1.6961 -1.6899 -1.6661 -1.6586 -1.6539 -1.6018 -1.5979 -1.5925 -1.5823 -1.5786 -1.4648 -1.4626 -1.4619 -1.4563 -1.4497 -1.4470 -1.4432 -1.4397 -1.4338 -1.3608 -1.2522 -1.2400 -1.2370 -1.2340 -1.2329 -1.2294 -1.2250 -1.2142 -1.1209 -1.1127 -1.1096 -1.1042 -1.0623 -1.0585 -0.8893 -0.8413 -0.8367 -0.8340 -0.8300 -0.8296 -0.8247 -0.8226 -0.8157 -0.7774 -0.7675 -0.7654 -0.7456 -0.7428 -0.7418 -0.7374 -0.7313 -0.6790 -0.6511 -0.6416 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                        z3="6.00719093"
                        zFract="0.30035955"/>
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                        yFract="0.99939054"
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                        z3="6.01139052"
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                  <bond atomRefs2="a34 a45" order="S"/>
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                  <bond atomRefs2="a36 a40" order="S"/>
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                  <bond atomRefs2="a37 a42" order="S"/>
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                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
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                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a62" order="S"/>
                  <bond atomRefs2="a53 a62" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a55 a63" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
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                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H11NNi48">
                  <atomArray count="4 11 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>
