<?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="4">120 1 3 1</array>
            <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 12.01 1.00 16.00</array>
            <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 4.00 1.00 6.00</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">2024-05-10T11:35:52.000</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="4.00463926"
                        xFract="0.3286071"
                        y3="1.22602244"
                        yFract="0.1232133"
                        z3="9.90668171"
                        zFract="0.49401205"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.01294583"
                        xFract="0.1651755"
                        y3="9.94734031"
                        yFract="0.99969184"
                        z3="9.26883471"
                        zFract="0.46220482"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00094325"
                        xFract="0.0000774"
                        y3="1.24274618"
                        yFract="0.12489401"
                        z3="8.64909805"
                        zFract="0.43130069"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.07521493"
                        xFract="0.3343983"
                        y3="9.94737255"
                        yFract="0.99969508"
                        z3="7.86152904"
                        zFract="0.39202734"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.0196456"
                        xFract="0.16572526"
                        y3="1.24322082"
                        yFract="0.12494171"
                        z3="7.15738971"
                        zFract="0.35691434"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="12.18570493"
                        xFract="0.99991757"
                        y3="9.94853893"
                        yFract="0.9998123"
                        z3="6.46954026"
                        zFract="0.32261366"/>
                  <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="4.04933707"
                        xFract="0.33227485"
                        y3="3.69313601"
                        yFract="0.37115428"
                        z3="9.99144434"
                        zFract="0.49823887"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="2.02489185"
                        xFract="0.16615575"
                        y3="2.48798913"
                        yFract="0.25003894"
                        z3="9.26578477"
                        zFract="0.46205273"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="0.00119673"
                        xFract="0.0000982"
                        y3="3.72829547"
                        yFract="0.37468775"
                        z3="8.64856843"
                        zFract="0.43127428"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.0713944"
                        xFract="0.3340848"
                        y3="2.50426739"
                        yFract="0.25167488"
                        z3="7.88550824"
                        zFract="0.3932231"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="2.0190688"
                        xFract="0.16567793"
                        y3="3.72760969"
                        yFract="0.37461883"
                        z3="7.15310287"
                        zFract="0.35670057"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="12.18346172"
                        xFract="0.9997335"
                        y3="2.48574392"
                        yFract="0.2498133"
                        z3="6.46498009"
                        zFract="0.32238626"/>
                  <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="4.0569239"
                        xFract="0.3328974"
                        y3="6.24017801"
                        yFract="0.62712794"
                        z3="10.0001576"
                        zFract="0.49867337"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="2.00435554"
                        xFract="0.16447061"
                        y3="4.9717751"
                        yFract="0.49965547"
                        z3="9.24153365"
                        zFract="0.46084341"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="0.00216741"
                        xFract="0.00017785"
                        y3="6.21879757"
                        yFract="0.62497924"
                        z3="8.6476185"
                        zFract="0.43122691"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="4.07087001"
                        xFract="0.33404177"
                        y3="4.9737002"
                        yFract="0.49984894"
                        z3="7.86718073"
                        zFract="0.39230917"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="2.01850858"
                        xFract="0.16563196"
                        y3="6.21807069"
                        yFract="0.62490619"
                        z3="7.1521024"
                        zFract="0.35665068"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="12.18364428"
                        xFract="0.99974848"
                        y3="4.97342915"
                        yFract="0.4998217"
                        z3="6.46774467"
                        zFract="0.32252412"/>
                  <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"
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                        xFract="0.0000"
                        y3="6.21900414"
                        yFract="0.6250"
                        z3="4.3086525"
                        zFract="0.21485764"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="4.06223645"
                        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"
                        yFract="0.6250"
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                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="4.00526736"
                        xFract="0.32865864"
                        y3="8.71375626"
                        yFract="0.87571861"
                        z3="9.9073148"
                        zFract="0.49404362"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="2.02750907"
                        xFract="0.16637051"
                        y3="7.45343915"
                        yFract="0.74905875"
                        z3="9.26693123"
                        zFract="0.4621099"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="0.00351002"
                        xFract="0.00028802"
                        y3="8.70415173"
                        yFract="0.87475337"
                        z3="8.64820567"
                        zFract="0.43125619"/>
                  <atom elementType="Ni"
                        id="a49"
                        x3="4.07242893"
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                        y3="7.43953137"
                        yFract="0.74766104"
                        z3="7.88921875"
                        zFract="0.39340813"/>
                  <atom elementType="Ni"
                        id="a50"
                        x3="2.02076446"
                        xFract="0.16581707"
                        y3="8.70178502"
                        yFract="0.87451552"
                        z3="7.15837655"
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                  <atom elementType="Ni"
                        id="a54"
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                        y3="8.7066058"
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                  <atom elementType="Ni"
                        id="a55"
                        x3="4.06223645"
                        xFract="0.33333333"
                        y3="7.46280497"
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                        zFract="0.17904803"/>
                  <atom elementType="Ni"
                        id="a56"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="8.7066058"
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                        z3="2.87243506"
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                        id="a59"
                        x3="2.03111829"
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                        z3="0.71810882"
                        zFract="0.03580961"/>
                  <atom elementType="Ni"
                        id="a60"
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                        y3="8.7066058"
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                        id="a61"
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                  <atom elementType="Ni"
                        id="a62"
                        x3="8.11130858"
                        xFract="0.66558644"
                        y3="0.00212252"
                        yFract="0.00021331"
                        z3="9.27095878"
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                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a94" order="S"/>
                  <bond atomRefs2="a82 a97" order="S"/>
                  <bond atomRefs2="a82 a100" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a98" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a84 a99" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a84 a98" order="S"/>
                  <bond atomRefs2="a84 a96" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a85 a100" order="S"/>
                  <bond atomRefs2="a86 a89" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a86 a100" order="S"/>
                  <bond atomRefs2="a86 a101" order="S"/>
                  <bond atomRefs2="a86 a98" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a86 a102" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a102" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a88 a103" order="S"/>
                  <bond atomRefs2="a88 a100" order="S"/>
                  <bond atomRefs2="a88 a104" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a89 a104" order="S"/>
                  <bond atomRefs2="a90 a104" order="S"/>
                  <bond atomRefs2="a90 a105" order="S"/>
                  <bond atomRefs2="a90 a102" 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 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 a100" order="S"/>
                  <bond atomRefs2="a98 a101" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
                  <bond atomRefs2="a99 a113" order="S"/>
                  <bond atomRefs2="a99 a117" order="S"/>
                  <bond atomRefs2="a99 a114" order="S"/>
                  <bond atomRefs2="a99 a102" order="S"/>
                  <bond atomRefs2="a99 a101" order="S"/>
                  <bond atomRefs2="a99 a111" order="S"/>
                  <bond atomRefs2="a100 a103" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a115" order="S"/>
                  <bond atomRefs2="a101 a113" order="S"/>
                  <bond atomRefs2="a101 a119" order="S"/>
                  <bond atomRefs2="a101 a103" order="S"/>
                  <bond atomRefs2="a101 a116" order="S"/>
                  <bond atomRefs2="a101 a115" order="S"/>
                  <bond atomRefs2="a101 a117" order="S"/>
                  <bond atomRefs2="a101 a104" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a102 a105" order="S"/>
                  <bond atomRefs2="a102 a117" order="S"/>
                  <bond atomRefs2="a103 a119" order="S"/>
                  <bond atomRefs2="a103 a118" order="S"/>
                  <bond atomRefs2="a103 a115" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a104 a119" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a119" order="S"/>
                  <bond atomRefs2="a105 a117" 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 a116" order="S"/>
                  <bond atomRefs2="a113 a115" 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 a119" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a117" 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"/>
                  <bond atomRefs2="a121 a125" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a124" order="S"/>
               </bondArray>
               <formula concise="CH3Ni120O">
                  <atomArray count="1 3 120 1" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7071.21810000001</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">1213.0000</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="4">PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni C H O</array>
               </module>
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni C H O</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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                  <bond atomRefs2="a105 a119" order="S"/>
                  <bond atomRefs2="a105 a120" order="S"/>
                  <bond atomRefs2="a106 a107" order="S"/>
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                  <bond atomRefs2="a107 a109" order="S"/>
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                  <bond atomRefs2="a111 a114" order="S"/>
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                  <bond atomRefs2="a115 a116" order="S"/>
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                  <bond atomRefs2="a116 a118" order="S"/>
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                  <bond atomRefs2="a117 a119" order="S"/>
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                  <bond atomRefs2="a119 a120" order="S"/>
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                  <bond atomRefs2="a121 a123" order="S"/>
               </bondArray>
               <formula concise="CH3Ni120O">
                  <atomArray count="1 3 120 1" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7071.21810000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
