<?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">2022-04-06T13:23:31.000</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>
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                        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="9.3319156"
                        xFract="0.9996149"
                        y3="1.24246794"
                        yFract="0.16647666"
                        z3="4.029253"
                        zFract="0.20146265"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18357603"
                        xFract="0.33396694"
                        y3="7.45731697"
                        yFract="0.99919618"
                        z3="4.029801"
                        zFract="0.20149005"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.8758818"
                        xFract="0.1670645"
                        y3="2.48746304"
                        yFract="0.33329193"
                        z3="4.0292332"
                        zFract="0.20146166"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.02804909"
                        xFract="0.50001964"
                        y3="1.2452272"
                        yFract="0.16684637"
                        z3="4.027869"
                        zFract="0.20139345"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18275578"
                        xFract="0.83329904"
                        y3="0.00254962"
                        yFract="0.00034162"
                        z3="4.0300796"
                        zFract="0.20150398"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.1690538"
                        xFract="0.66402721"
                        y3="2.50547545"
                        yFract="0.33570539"
                        z3="4.0759558"
                        zFract="0.20379779"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87591209"
                        xFract="0.00069123"
                        y3="4.97090812"
                        yFract="0.6660455"
                        z3="4.0310226"
                        zFract="0.20155113"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04817602"
                        xFract="0.33575879"
                        y3="3.73194936"
                        yFract="0.50003903"
                        z3="4.0758878"
                        zFract="0.20379439"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.02754447"
                        xFract="0.16688591"
                        y3="6.21691786"
                        yFract="0.83299672"
                        z3="4.0267562"
                        zFract="0.20133781"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.16787806"
                        xFract="0.49974938"
                        y3="4.95555377"
                        yFract="0.66398819"
                        z3="4.0732542"
                        zFract="0.20366271"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33363475"
                        xFract="0.8332499"
                        y3="3.72871476"
                        yFract="0.49960563"
                        z3="4.0250316"
                        zFract="0.20125158"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33434189"
                        xFract="0.66659319"
                        y3="6.21756299"
                        yFract="0.83308316"
                        z3="4.02808"
                        zFract="0.201404"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="8.61451293"
                        xFract="0.99955514"
                        y3="0.00078208"
                        yFract="0.00010479"
                        z3="6.0311122"
                        zFract="0.30155561"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15256092"
                        xFract="0.16680064"
                        y3="1.23857306"
                        yFract="0.16595479"
                        z3="6.030299"
                        zFract="0.30151495"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.2990117"
                        xFract="0.33341091"
                        y3="2.46940465"
                        yFract="0.33087231"
                        z3="6.0184278"
                        zFract="0.30092139"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.61280086"
                        xFract="0.50006916"
                        y3="7.45346023"
                        yFract="0.99867942"
                        z3="6.0251468"
                        zFract="0.30125734"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.45564884"
                        xFract="0.66745243"
                        y3="1.21869482"
                        yFract="0.16329133"
                        z3="6.0180952"
                        zFract="0.30090476"/>
                  <atom elementType="Ni"
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                        xFract="0.83604215"
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                        yFract="0.33228407"
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                        zFract="0.30072504"/>
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                        id="a43"
                        x3="2.15629915"
                        xFract="0.00033519"
                        y3="3.72981642"
                        yFract="0.49975324"
                        z3="6.0227074"
                        zFract="0.30113537"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.29946983"
                        xFract="0.16447544"
                        y3="4.99183579"
                        yFract="0.66884957"
                        z3="6.0171068"
                        zFract="0.30085534"/>
                  <atom elementType="Ni"
                        id="a45"
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                        xFract="0.33103225"
                        y3="6.23383861"
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                        z3="6.0163846"
                        zFract="0.30081923"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.45331895"
                        xFract="0.49970953"
                        y3="3.71849591"
                        yFract="0.49823642"
                        z3="6.3126732"
                        zFract="0.31563366"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.63698621"
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                        yFract="0.6664301"
                        z3="6.0049642"
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                        id="a48"
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                        xFract="0.83364578"
                        y3="6.21642073"
                        yFract="0.83293011"
                        z3="6.0337762"
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                        yFract="0.3038252"
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                        zFract="0.49109048"/>
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                        y3="2.69136561"
                        yFract="0.36061257"
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                  <atom elementType="H"
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                  <atom elementType="H"
                        id="a52"
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                        xFract="0.33926098"
                        y3="4.46045096"
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                        z3="10.139798"
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                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <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 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a46" 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="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a45" 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 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" 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 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" 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 a61" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" 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>
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                        yFract="0.33080875"
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                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
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                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
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                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
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                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
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                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
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               <formula concise="C4H11NNi48">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2879.332700000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
