<?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">2021-11-18T10:10:01.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.963100433</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.943599700699837</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.892000198</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">97.97</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="6.89472357"
                        xFract="0.84314001"
                        y3="4.73065199"
                        yFract="0.48039001"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="7.23945651"
                        xFract="0.84314001"
                        y3="2.26877098"
                        yFract="0.23039"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.20525772"
                        xFract="0.84314001"
                        y3="9.65441383"
                        yFract="0.98039001"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.54999066"
                        xFract="0.84314001"
                        y3="7.19253281"
                        yFract="0.73039"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.82621751"
                        xFract="0.56862003"
                        y3="1.93090244"
                        yFract="0.19608"
                        z3="0.49221552"
                        zFract="0.02356"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.48148458"
                        xFract="0.56862003"
                        y3="4.39278336"
                        yFract="0.44608"
                        z3="0.49221552"
                        zFract="0.02356"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.13675165"
                        xFract="0.56862003"
                        y3="6.85466427"
                        yFract="0.69608"
                        z3="0.49221552"
                        zFract="0.02356"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="3.79201873"
                        xFract="0.56862003"
                        y3="9.31654519"
                        yFract="0.94608"
                        z3="0.49221552"
                        zFract="0.02356"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.06843136"
                        xFract="0.29412001"
                        y3="4.05486568"
                        yFract="0.41176501"
                        z3="0.98463997"
                        zFract="0.04713"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.41316432"
                        xFract="0.29412001"
                        y3="1.59298457"
                        yFract="0.16176499"
                        z3="0.98463997"
                        zFract="0.04713"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="1.37896551"
                        xFract="0.29412001"
                        y3="8.97862751"
                        yFract="0.91176501"
                        z3="0.98463997"
                        zFract="0.04713"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.72369846"
                        xFract="0.29412001"
                        y3="6.5167464"
                        yFract="0.66176499"
                        z3="0.98463997"
                        zFract="0.04713"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="-0.00006808"
                        xFract="0.0196"
                        y3="1.25506689"
                        yFract="0.12745"
                        z3="1.47685549"
                        zFract="0.07069"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="-0.34480099"
                        xFract="0.0196"
                        y3="3.71694771"
                        yFract="0.37744999"
                        z3="1.47685549"
                        zFract="0.07069"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="-0.68953393"
                        xFract="0.0196"
                        y3="6.17882872"
                        yFract="0.62745"
                        z3="1.47685549"
                        zFract="0.07069"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="-1.03426684"
                        xFract="0.0196"
                        y3="8.64070954"
                        yFract="0.87744999"
                        z3="1.47685549"
                        zFract="0.07069"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="6.20524658"
                        xFract="0.74510002"
                        y3="3.37903003"
                        yFract="0.343135"
                        z3="1.96907102"
                        zFract="0.09425"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="6.54997951"
                        xFract="0.74510002"
                        y3="0.91714912"
                        yFract="0.093135"
                        z3="1.96907102"
                        zFract="0.09425"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="5.51578073"
                        xFract="0.74510002"
                        y3="8.30279187"
                        yFract="0.843135"
                        z3="1.96907102"
                        zFract="0.09425"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="5.86051365"
                        xFract="0.74510002"
                        y3="5.84091095"
                        yFract="0.593135"
                        z3="1.96907102"
                        zFract="0.09425"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="4.13674023"
                        xFract="0.47058001"
                        y3="0.57928058"
                        yFract="0.058825"
                        z3="2.46149546"
                        zFract="0.11782"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="3.79200732"
                        xFract="0.47058001"
                        y3="3.0411614"
                        yFract="0.30882499"
                        z3="2.46149546"
                        zFract="0.11782"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.44727438"
                        xFract="0.47058001"
                        y3="5.50304241"
                        yFract="0.558825"
                        z3="2.46149546"
                        zFract="0.11782"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="3.10254147"
                        xFract="0.47058001"
                        y3="7.96492323"
                        yFract="0.80882499"
                        z3="2.46149546"
                        zFract="0.11782"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.37895419"
                        xFract="0.19608"
                        y3="2.70324372"
                        yFract="0.27451"
                        z3="2.95371099"
                        zFract="0.14138"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="1.72368712"
                        xFract="0.19608"
                        y3="0.24136281"
                        yFract="0.02451"
                        z3="2.95371099"
                        zFract="0.14138"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="0.68948834"
                        xFract="0.19608"
                        y3="7.62700555"
                        yFract="0.77451"
                        z3="2.95371099"
                        zFract="0.14138"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.03422126"
                        xFract="0.19608"
                        y3="5.16512464"
                        yFract="0.52451"
                        z3="2.95371099"
                        zFract="0.14138"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.59726877"
                        xFract="0.92295191"
                        y3="4.82218266"
                        yFract="0.4896848"
                        z3="3.46502368"
                        zFract="0.16585409"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.93796604"
                        xFract="0.9225059"
                        y3="2.36057324"
                        yFract="0.23971237"
                        z3="3.45562186"
                        zFract="0.16540407"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.89217372"
                        xFract="0.92134576"
                        y3="9.75475064"
                        yFract="0.99057905"
                        z3="3.46281769"
                        zFract="0.1657485"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="7.23267612"
                        xFract="0.92085461"
                        y3="7.29164351"
                        yFract="0.74045453"
                        z3="3.45996594"
                        zFract="0.165612"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.54812113"
                        xFract="0.65046784"
                        y3="2.01450358"
                        yFract="0.20456956"
                        z3="3.93824253"
                        zFract="0.18850481"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="5.21536013"
                        xFract="0.65201485"
                        y3="4.48991086"
                        yFract="0.45594314"
                        z3="3.93883732"
                        zFract="0.18853328"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="4.84395777"
                        xFract="0.6491823"
                        y3="6.96093993"
                        yFract="0.70687212"
                        z3="3.93823187"
                        zFract="0.1885043"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="4.51006305"
                        xFract="0.65022708"
                        y3="9.41229631"
                        yFract="0.95580337"
                        z3="3.94833002"
                        zFract="0.18898765"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="2.80293315"
                        xFract="0.37770082"
                        y3="4.159426"
                        yFract="0.42238294"
                        z3="4.43591504"
                        zFract="0.21232601"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="3.12006952"
                        xFract="0.37494038"
                        y3="1.71792995"
                        yFract="0.17445299"
                        z3="4.45540185"
                        zFract="0.21325875"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="2.09608805"
                        xFract="0.37586821"
                        y3="9.08999631"
                        yFract="0.92307433"
                        z3="4.42233691"
                        zFract="0.21167609"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="2.43064073"
                        xFract="0.37446909"
                        y3="6.61126018"
                        yFract="0.67136271"
                        z3="4.43142995"
                        zFract="0.21211133"/>
                  <atom elementType="Ni"
                        id="a41"
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                        y3="1.36899467"
                        yFract="0.13901918"
                        z3="4.91001114"
                        zFract="0.23501872"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="0.40030678"
                        xFract="0.10434838"
                        y3="3.82050161"
                        yFract="0.38796572"
                        z3="4.87071726"
                        zFract="0.23313791"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="0.01872459"
                        xFract="0.10031386"
                        y3="6.28729191"
                        yFract="0.63846426"
                        z3="4.88605721"
                        zFract="0.23387216"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="-0.33782486"
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                        y3="8.75522374"
                        yFract="0.88907872"
                        z3="4.89953945"
                        zFract="0.23451749"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.89488912"
                        xFract="0.8233155"
                        y3="3.46051829"
                        yFract="0.35141"
                        z3="5.44092597"
                        zFract="0.26043107"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="7.24192576"
                        xFract="0.82382399"
                        y3="1.01473364"
                        yFract="0.10304455"
                        z3="5.46596942"
                        zFract="0.26162978"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="6.17555171"
                        xFract="0.82022709"
                        y3="8.39991858"
                        yFract="0.85299806"
                        z3="5.48080023"
                        zFract="0.26233966"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="6.54072191"
                        xFract="0.82247511"
                        y3="5.93598062"
                        yFract="0.60278917"
                        z3="5.44371839"
                        zFract="0.26056473"/>
                  <atom elementType="Ni"
                        id="a49"
                        x3="4.83289195"
                        xFract="0.54961489"
                        y3="0.66673329"
                        yFract="0.06770568"
                        z3="5.8494402"
                        zFract="0.27998469"/>
                  <atom elementType="Ni"
                        id="a50"
                        x3="4.52812555"
                        xFract="0.55411928"
                        y3="3.13151912"
                        yFract="0.31800067"
                        z3="5.82909181"
                        zFract="0.27901071"/>
                  <atom elementType="Ni"
                        id="a51"
                        x3="4.16888119"
                        xFract="0.5526482"
                        y3="5.60286952"
                        yFract="0.56896228"
                        z3="5.82554205"
                        zFract="0.2788408"/>
                  <atom elementType="Ni"
                        id="a52"
                        x3="3.77086253"
                        xFract="0.54650775"
                        y3="8.05224053"
                        yFract="0.81769192"
                        z3="5.85394201"
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                  <atom elementType="Ni"
                        id="a53"
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                        y3="2.80836909"
                        yFract="0.28518531"
                        z3="6.43296024"
                        zFract="0.307915"/>
                  <atom elementType="Ni"
                        id="a54"
                        x3="2.42893875"
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                        y3="0.35063664"
                        yFract="0.03560658"
                        z3="6.32488237"
                        zFract="0.30274183"/>
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                        id="a55"
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                        y3="7.75977637"
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                  <atom elementType="Ni"
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                        id="a59"
                        x3="-0.63455447"
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                        yFract="0.50025205"
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                        id="a60"
                        x3="-1.00107114"
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                        yFract="0.74965256"
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                        yFract="0.38206557"
                        z3="9.32986651"
                        zFract="0.44657603"/>
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                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a54" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a42 a56" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a43 a55" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a43 a60" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a52" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a63" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
               </bondArray>
               <formula concise="CHNi60O2">
                  <atomArray count="1 1 60 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3565.6135000000045</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CO2.60Ni.H/c2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:61,63,64;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;62/E:(2,3);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.2,2.1,3.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:64NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiCH0O3O1/rB:s1;;s1s3;s2;s1s5;s4s6;s3s7;s6;s5s9;s8;s7s9s11;s10;s9s13;s12s14;s11s15;s1s2s5s6;s2s5s17;s3s4s7s8;s1s4s6s7s17s19;s5s10s18;s5s6s9s10s17s21;s6s7s9s12s20s22;s7s8s11s12s19s23;s9s10s13s14s22;s10s13s21s25;s11s12s15s16s24;s9s12s14s15s23s25s27;s17s20;s17s18s29;s19;s19s20s29s31;s17s18s21s22s30;s17s20s22s23s29s33;s19s20s23s24s32s34;s19s24s31s35;s22s23s25s28s34;s21s22s25s26s33s37;s24s27s36;s23s24s27s28s35s37s39;s25s26s38;s25s28s37s41;s27s28s40s42;s27s39s43;s29s30s33s34;s30s33s45;s31s32s35s36;s29s32s34s35s45s47;s33s38s46;s33s34s37s38s45s49;s34s35s37s40s48s50;s35s36s39s40s47s51;s37s38s41s42s50;s38s41s49s53;s39s40s43s44s52;s37s40s42s43s51s53s55;s41s54;s41s42s53s57;s42s43s56s58;s43s44s55s59;s58s59;;s53s56s61;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <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">0.1500</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">617.0000</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 C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni C H O</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>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">60 1 1 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 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="7">1 2 3 4 5 6 7</array>
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                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a54" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a42 a56" order="S"/>
                  <bond atomRefs2="a42 a53" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a43 a55" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a43 a60" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a52" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a63" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
               </bondArray>
               <formula concise="CHNi60O2">
                  <atomArray count="1 1 60 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3565.6135000000045</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CO2.60Ni.H/c2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:61,63,64;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;62/E:(2,3);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.2,2.1,3.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:64NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiCH0O3O1/rB:s1;;s1s3;s2;s1s5;s4s6;s3s7;s6;s5s9;s8;s7s9s11;s10;s9s13;s12s14;s11s15;s1s2s5s6;s2s5s17;s3s4s7s8;s1s4s6s7s17s19;s5s10s18;s5s6s9s10s17s21;s6s7s9s12s20s22;s7s8s11s12s19s23;s9s10s13s14s22;s10s13s21s25;s11s12s15s16s24;s9s12s14s15s23s25s27;s17s20;s17s18s29;s19;s19s20s29s31;s17s18s21s22s30;s17s20s22s23s29s33;s19s20s23s24s32s34;s19s24s31s35;s22s23s25s28s34;s21s22s25s26s33s37;s24s27s36;s23s24s27s28s35s37s39;s25s26s38;s25s28s37s41;s27s28s40s42;s27s39s43;s29s30s33s34;s30s33s45;s31s32s35s36;s29s32s34s35s45s47;s33s38s46;s33s34s37s38s45s49;s34s35s37s40s48s50;s35s36s39s40s47s51;s37s38s41s42s50;s38s41s49s53;s39s40s43s44s52;s37s40s42s43s51s53s55;s41s54;s41s42s53s57;s42s43s56s58;s43s44s55s59;s58s59;;s53s56s61;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
