<?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 cmlx:templateRef="incar">
            <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">120 1</array>
            <array dataType="xsd:double" dictRef="cc:mass" size="2">58.69 12.01</array>
            <array dataType="xsd:double" dictRef="cc:valence" size="2">10.00 4.00</array>
         </module>
         <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">2024-05-10T07:49:26.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.186709482</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.950406625</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.053522401</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="4.00780415"
                        xFract="0.3288668"
                        y3="1.2252278"
                        yFract="0.12313344"
                        z3="9.91429122"
                        zFract="0.49439151"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.01987227"
                        xFract="0.16574386"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="9.26909942"
                        zFract="0.46221802"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00157306"
                        xFract="0.00012908"
                        y3="1.23551781"
                        yFract="0.12416757"
                        z3="8.64238273"
                        zFract="0.43096582"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.08144307"
                        xFract="0.33490936"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.85992837"
                        zFract="0.39194752"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.01735961"
                        xFract="0.16553768"
                        y3="1.24220936"
                        yFract="0.12484006"
                        z3="7.15424071"
                        zFract="0.35675731"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="12.18604068"
                        xFract="0.99994512"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.46445268"
                        zFract="0.32235996"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.06223645"
                        xFract="0.33333333"
                        y3="1.24380083"
                        yFract="0.1250"
                        z3="5.74486993"
                        zFract="0.28647685"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.02676111"
                        zFract="0.25066724"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.24380083"
                        yFract="0.1250"
                        z3="4.3086525"
                        zFract="0.21485764"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.06223645"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.59054368"
                        zFract="0.17904803"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="1.24380083"
                        yFract="0.1250"
                        z3="2.87243506"
                        zFract="0.14323843"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.15432625"
                        zFract="0.10742882"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="4.06223645"
                        xFract="0.33333333"
                        y3="1.24380083"
                        yFract="0.1250"
                        z3="1.43621743"
                        zFract="0.07161921"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.71810882"
                        zFract="0.03580961"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.24380083"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="3.97164009"
                        xFract="0.3258993"
                        y3="3.66435475"
                        yFract="0.36826181"
                        z3="10.00669384"
                        zFract="0.49899931"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="1.99883204"
                        xFract="0.16401737"
                        y3="2.47990243"
                        yFract="0.24922624"
                        z3="9.26080408"
                        zFract="0.46180436"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="0.00813682"
                        xFract="0.00066768"
                        y3="3.7269056"
                        yFract="0.37454807"
                        z3="8.64475065"
                        zFract="0.4310839"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.06758605"
                        xFract="0.3337723"
                        y3="2.46633953"
                        yFract="0.24786319"
                        z3="7.86072289"
                        zFract="0.39198714"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="2.02368549"
                        xFract="0.16605676"
                        y3="3.73358759"
                        yFract="0.3752196"
                        z3="7.16705471"
                        zFract="0.3573963"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.00188248"
                        xFract="0.00015447"
                        y3="2.48695269"
                        yFract="0.24993478"
                        z3="6.464048"
                        zFract="0.32233978"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="4.06223645"
                        xFract="0.33333333"
                        y3="3.73140248"
                        yFract="0.3750"
                        z3="5.74486993"
                        zFract="0.28647685"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="2.48760166"
                        yFract="0.2500"
                        z3="5.02676111"
                        zFract="0.25066724"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.73140248"
                        yFract="0.3750"
                        z3="4.3086525"
                        zFract="0.21485764"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="4.06223645"
                        xFract="0.33333333"
                        y3="2.48760166"
                        yFract="0.2500"
                        z3="3.59054368"
                        zFract="0.17904803"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="3.73140248"
                        yFract="0.3750"
                        z3="2.87243506"
                        zFract="0.14323843"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48760166"
                        yFract="0.2500"
                        z3="2.15432625"
                        zFract="0.10742882"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="4.06223645"
                        xFract="0.33333333"
                        y3="3.73140248"
                        yFract="0.3750"
                        z3="1.43621743"
                        zFract="0.07161921"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="2.48760166"
                        yFract="0.2500"
                        z3="0.71810882"
                        zFract="0.03580961"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.73140248"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="3.97164009"
                        xFract="0.3258993"
                        y3="6.28605187"
                        yFract="0.63173819"
                        z3="10.00669384"
                        zFract="0.49899931"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="1.97383064"
                        xFract="0.16196584"
                        y3="4.97520331"
                        yFract="0.5000"
                        z3="9.28810153"
                        zFract="0.46316559"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="0.00813682"
                        xFract="0.00066768"
                        y3="6.22350103"
                        yFract="0.62545193"
                        z3="8.64475065"
                        zFract="0.4310839"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="4.07089706"
                        xFract="0.33404399"
                        y3="4.97520331"
                        yFract="0.5000"
                        z3="7.86727077"
                        zFract="0.39231366"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="2.02368549"
                        xFract="0.16605676"
                        y3="6.21681903"
                        yFract="0.6247804"
                        z3="7.16705471"
                        zFract="0.3573963"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="0.00377593"
                        xFract="0.00030984"
                        y3="4.97520331"
                        yFract="0.5000"
                        z3="6.46593062"
                        zFract="0.32243366"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="4.06223645"
                        xFract="0.33333333"
                        y3="6.21900414"
                        yFract="0.6250"
                        z3="5.74486993"
                        zFract="0.28647685"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="4.97520331"
                        yFract="0.5000"
                        z3="5.02676111"
                        zFract="0.25066724"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.21900414"
                        yFract="0.6250"
                        z3="4.3086525"
                        zFract="0.21485764"/>
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                        id="a40"
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                        xFract="0.33333333"
                        y3="4.97520331"
                        yFract="0.5000"
                        z3="3.59054368"
                        zFract="0.17904803"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="6.21900414"
                        yFract="0.6250"
                        z3="2.87243506"
                        zFract="0.14323843"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97520331"
                        yFract="0.5000"
                        z3="2.15432625"
                        zFract="0.10742882"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.06223645"
                        xFract="0.33333333"
                        y3="6.21900414"
                        yFract="0.6250"
                        z3="1.43621743"
                        zFract="0.07161921"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="4.97520331"
                        yFract="0.5000"
                        z3="0.71810882"
                        zFract="0.03580961"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.21900414"
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                  <atom elementType="Ni"
                        id="a46"
                        x3="4.00780415"
                        xFract="0.3288668"
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                        yFract="0.87686656"
                        z3="9.91429122"
                        zFract="0.49439151"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="1.99883204"
                        xFract="0.16401737"
                        y3="7.4705042"
                        yFract="0.75077376"
                        z3="9.26080408"
                        zFract="0.46180436"/>
                  <atom elementType="Ni"
                        id="a48"
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                        y3="8.71488881"
                        yFract="0.87583243"
                        z3="8.64238273"
                        zFract="0.43096582"/>
                  <atom elementType="Ni"
                        id="a49"
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                        y3="7.4840671"
                        yFract="0.75213681"
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                        y3="8.70819726"
                        yFract="0.87515994"
                        z3="7.15424071"
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                        id="a51"
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                        x3="4.06223645"
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                        id="a56"
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                        id="a61"
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                        zFract="0.49453673"/>
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                        z3="9.28006128"
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                  <atom elementType="Ni"
                        id="a63"
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                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a88 a100" order="S"/>
                  <bond atomRefs2="a88 a103" order="S"/>
                  <bond atomRefs2="a88 a104" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a89 a104" order="S"/>
                  <bond atomRefs2="a90 a102" order="S"/>
                  <bond atomRefs2="a90 a104" order="S"/>
                  <bond atomRefs2="a90 a105" order="S"/>
                  <bond atomRefs2="a91 a107" order="S"/>
                  <bond atomRefs2="a91 a109" order="S"/>
                  <bond atomRefs2="a91 a94" order="S"/>
                  <bond atomRefs2="a91 a106" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a92 a107" order="S"/>
                  <bond atomRefs2="a92 a94" order="S"/>
                  <bond atomRefs2="a92 a95" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
                  <bond atomRefs2="a93 a121" order="S"/>
                  <bond atomRefs2="a93 a107" order="S"/>
                  <bond atomRefs2="a93 a95" order="S"/>
                  <bond atomRefs2="a93 a108" order="S"/>
                  <bond atomRefs2="a93 a111" order="S"/>
                  <bond atomRefs2="a93 a96" order="S"/>
                  <bond atomRefs2="a94 a109" order="S"/>
                  <bond atomRefs2="a94 a97" order="S"/>
                  <bond atomRefs2="a94 a95" order="S"/>
                  <bond atomRefs2="a95 a113" order="S"/>
                  <bond atomRefs2="a95 a107" order="S"/>
                  <bond atomRefs2="a95 a110" order="S"/>
                  <bond atomRefs2="a95 a111" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a95 a109" order="S"/>
                  <bond atomRefs2="a95 a97" order="S"/>
                  <bond atomRefs2="a95 a98" order="S"/>
                  <bond atomRefs2="a96 a111" order="S"/>
                  <bond atomRefs2="a96 a99" order="S"/>
                  <bond atomRefs2="a96 a98" order="S"/>
                  <bond atomRefs2="a97 a113" order="S"/>
                  <bond atomRefs2="a97 a109" order="S"/>
                  <bond atomRefs2="a97 a112" order="S"/>
                  <bond atomRefs2="a97 a115" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a98 a113" order="S"/>
                  <bond atomRefs2="a98 a101" order="S"/>
                  <bond atomRefs2="a98 a100" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
                  <bond atomRefs2="a99 a102" order="S"/>
                  <bond atomRefs2="a99 a113" order="S"/>
                  <bond atomRefs2="a99 a101" order="S"/>
                  <bond atomRefs2="a99 a117" order="S"/>
                  <bond atomRefs2="a99 a114" order="S"/>
                  <bond atomRefs2="a99 a111" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a115" order="S"/>
                  <bond atomRefs2="a100 a103" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a113" order="S"/>
                  <bond atomRefs2="a101 a115" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a101 a116" order="S"/>
                  <bond atomRefs2="a101 a117" order="S"/>
                  <bond atomRefs2="a101 a104" order="S"/>
                  <bond atomRefs2="a101 a119" order="S"/>
                  <bond atomRefs2="a102 a117" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a102 a105" order="S"/>
                  <bond atomRefs2="a103 a115" order="S"/>
                  <bond atomRefs2="a103 a118" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a103 a119" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a104 a119" order="S"/>
                  <bond atomRefs2="a105 a117" order="S"/>
                  <bond atomRefs2="a105 a119" order="S"/>
                  <bond atomRefs2="a105 a120" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
                  <bond atomRefs2="a106 a109" order="S"/>
                  <bond atomRefs2="a107 a109" order="S"/>
                  <bond atomRefs2="a107 a110" order="S"/>
                  <bond atomRefs2="a107 a108" order="S"/>
                  <bond atomRefs2="a108 a110" order="S"/>
                  <bond atomRefs2="a108 a111" order="S"/>
                  <bond atomRefs2="a109 a112" order="S"/>
                  <bond atomRefs2="a109 a110" order="S"/>
                  <bond atomRefs2="a110 a113" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a110 a112" order="S"/>
                  <bond atomRefs2="a111 a113" order="S"/>
                  <bond atomRefs2="a111 a114" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a112 a115" order="S"/>
                  <bond atomRefs2="a113 a115" order="S"/>
                  <bond atomRefs2="a113 a116" order="S"/>
                  <bond atomRefs2="a113 a114" order="S"/>
                  <bond atomRefs2="a114 a117" order="S"/>
                  <bond atomRefs2="a114 a116" order="S"/>
                  <bond atomRefs2="a115 a116" order="S"/>
                  <bond atomRefs2="a115 a118" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a119" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
                  <bond atomRefs2="a117 a120" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
               </bondArray>
               <formula concise="CNi120">
                  <atomArray count="1 120" elementType="C Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7055.21870000001</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">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">1204.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</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="2">PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ni C</array>
               </module>
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ni C</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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         </module>
      </module>
   </module>
</module>
