<?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">2024-05-10T08:42:58.000</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="4.00480719"
                        xFract="0.32862088"
                        y3="1.24945744"
                        yFract="0.12556848"
                        z3="9.90387402"
                        zFract="0.49387204"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.01505267"
                        xFract="0.16534838"
                        y3="9.94894591"
                        yFract="0.9998532"
                        z3="9.27122429"
                        zFract="0.46232398"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00029394"
                        xFract="0.00002412"
                        y3="1.23935011"
                        yFract="0.12455271"
                        z3="8.65063836"
                        zFract="0.4313775"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.07282987"
                        xFract="0.33420259"
                        y3="0.00003164"
                        yFract="0.00000318"
                        z3="7.86311187"
                        zFract="0.39210627"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.01790253"
                        xFract="0.16558223"
                        y3="1.24526662"
                        yFract="0.12514731"
                        z3="7.15939968"
                        zFract="0.35701457"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="12.18613451"
                        xFract="0.99995282"
                        y3="9.94810908"
                        yFract="0.9997691"
                        z3="6.46989059"
                        zFract="0.32263113"/>
                  <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="4.0400124"
                        xFract="0.3315097"
                        y3="3.73537548"
                        yFract="0.37539928"
                        z3="9.96833767"
                        zFract="0.49708662"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="2.02073399"
                        xFract="0.16581457"
                        y3="2.49050041"
                        yFract="0.25029132"
                        z3="9.27063672"
                        zFract="0.46229468"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="0.00419869"
                        xFract="0.00034453"
                        y3="3.73295127"
                        yFract="0.37515565"
                        z3="8.65228094"
                        zFract="0.43145941"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.07280623"
                        xFract="0.33420065"
                        y3="2.49853875"
                        yFract="0.25109916"
                        z3="7.86408848"
                        zFract="0.39215497"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="2.01814749"
                        xFract="0.16560233"
                        y3="3.73033709"
                        yFract="0.37489293"
                        z3="7.15664853"
                        zFract="0.35687738"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="12.18466943"
                        xFract="0.9998326"
                        y3="2.48629596"
                        yFract="0.24986878"
                        z3="6.46673437"
                        zFract="0.32247374"/>
                  <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="4.07230024"
                        xFract="0.33415913"
                        y3="6.22536842"
                        yFract="0.6256396"
                        z3="9.98571084"
                        zFract="0.49795296"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="2.02622508"
                        xFract="0.16626515"
                        y3="4.976169"
                        yFract="0.50009705"
                        z3="9.26049124"
                        zFract="0.46178876"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="0.00350002"
                        xFract="0.0002872"
                        y3="6.21785746"
                        yFract="0.62488476"
                        z3="8.65383389"
                        zFract="0.43153685"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="4.06868846"
                        xFract="0.33386276"
                        y3="4.97968766"
                        yFract="0.50045067"
                        z3="7.86017282"
                        zFract="0.39195971"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="2.01468512"
                        xFract="0.16531822"
                        y3="6.21726879"
                        yFract="0.6248256"
                        z3="7.15413102"
                        zFract="0.35675184"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="12.18427056"
                        xFract="0.99979987"
                        y3="4.97382856"
                        yFract="0.49986184"
                        z3="6.46975122"
                        zFract="0.32262418"/>
                  <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"/>
                  <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"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="4.00906889"
                        xFract="0.32897058"
                        y3="8.72382229"
                        yFract="0.87673023"
                        z3="9.90534234"
                        zFract="0.49394526"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="2.03512759"
                        xFract="0.16699566"
                        y3="7.45042418"
                        yFract="0.74875575"
                        z3="9.27038004"
                        zFract="0.46228188"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="0.00471821"
                        xFract="0.00038716"
                        y3="8.70142223"
                        yFract="0.87447906"
                        z3="8.65170481"
                        zFract="0.43143068"/>
                  <atom elementType="Ni"
                        id="a49"
                        x3="4.07067234"
                        xFract="0.33402555"
                        y3="7.44329819"
                        yFract="0.7480396"
                        z3="7.87969473"
                        zFract="0.3929332"/>
                  <atom elementType="Ni"
                        id="a50"
                        x3="2.01872075"
                        xFract="0.16564937"
                        y3="8.70351072"
                        yFract="0.87468895"
                        z3="7.1608688"
                        zFract="0.35708783"/>
                  <atom elementType="Ni"
                        id="a51"
                        x3="12.18416417"
                        xFract="0.99979114"
                        y3="7.46204187"
                        yFract="0.74992331"
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                        zFract="0.32245071"/>
                  <atom elementType="Ni"
                        id="a52"
                        x3="4.06223645"
                        xFract="0.33333333"
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                        id="a53"
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                        z3="5.02676111"
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                  <atom elementType="Ni"
                        id="a54"
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                        xFract="0.0000"
                        y3="8.7066058"
                        yFract="0.8750"
                        z3="4.3086525"
                        zFract="0.21485764"/>
                  <atom elementType="Ni"
                        id="a55"
                        x3="4.06223645"
                        xFract="0.33333333"
                        y3="7.46280497"
                        yFract="0.7500"
                        z3="3.59054368"
                        zFract="0.17904803"/>
                  <atom elementType="Ni"
                        id="a56"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="8.7066058"
                        yFract="0.8750"
                        z3="2.87243506"
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                        id="a58"
                        x3="4.06223645"
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                        id="a59"
                        x3="2.03111829"
                        xFract="0.16666667"
                        y3="7.46280497"
                        yFract="0.7500"
                        z3="0.71810882"
                        zFract="0.03580961"/>
                  <atom elementType="Ni"
                        id="a60"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.7066058"
                        yFract="0.8750"
                        z3="0.0000"
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                  <atom elementType="Ni"
                        id="a61"
                        x3="10.0949171"
                        xFract="0.82835462"
                        y3="1.24514065"
                        yFract="0.12513465"
                        z3="9.90800825"
                        zFract="0.4940782"/>
                  <atom elementType="Ni"
                        id="a62"
                        x3="8.10757457"
                        xFract="0.66528004"
                        y3="0.00023015"
                        yFract="0.00002313"
                        z3="9.27182529"
                        zFract="0.46235395"/>
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                        id="a63"
                        x3="6.09326054"
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                        id="a64"
                        x3="10.17144257"
                        xFract="0.83463404"
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                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a97" order="S"/>
                  <bond atomRefs2="a82 a94" 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 a96" order="S"/>
                  <bond atomRefs2="a84 a102" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a84 a99" order="S"/>
                  <bond atomRefs2="a84 a98" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a85 a100" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a86 a89" order="S"/>
                  <bond atomRefs2="a86 a102" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a86 a101" order="S"/>
                  <bond atomRefs2="a86 a100" order="S"/>
                  <bond atomRefs2="a86 a98" order="S"/>
                  <bond atomRefs2="a86 a104" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a102" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <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 a92" order="S"/>
                  <bond atomRefs2="a91 a109" order="S"/>
                  <bond atomRefs2="a91 a107" order="S"/>
                  <bond atomRefs2="a91 a94" order="S"/>
                  <bond atomRefs2="a91 a106" 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 a96" order="S"/>
                  <bond atomRefs2="a93 a95" order="S"/>
                  <bond atomRefs2="a93 a108" order="S"/>
                  <bond atomRefs2="a93 a111" order="S"/>
                  <bond atomRefs2="a93 a125" order="S"/>
                  <bond atomRefs2="a93 a107" order="S"/>
                  <bond atomRefs2="a94 a97" order="S"/>
                  <bond atomRefs2="a94 a109" order="S"/>
                  <bond atomRefs2="a94 a95" order="S"/>
                  <bond atomRefs2="a95 a96" order="S"/>
                  <bond atomRefs2="a95 a97" order="S"/>
                  <bond atomRefs2="a95 a110" order="S"/>
                  <bond atomRefs2="a95 a111" order="S"/>
                  <bond atomRefs2="a95 a109" order="S"/>
                  <bond atomRefs2="a95 a107" order="S"/>
                  <bond atomRefs2="a95 a113" 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 a109" order="S"/>
                  <bond atomRefs2="a97 a112" order="S"/>
                  <bond atomRefs2="a97 a113" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a97 a115" order="S"/>
                  <bond atomRefs2="a98 a101" order="S"/>
                  <bond atomRefs2="a98 a113" order="S"/>
                  <bond atomRefs2="a98 a100" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
                  <bond atomRefs2="a99 a101" order="S"/>
                  <bond atomRefs2="a99 a117" order="S"/>
                  <bond atomRefs2="a99 a114" order="S"/>
                  <bond atomRefs2="a99 a113" order="S"/>
                  <bond atomRefs2="a99 a111" order="S"/>
                  <bond atomRefs2="a99 a102" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a103" order="S"/>
                  <bond atomRefs2="a100 a115" order="S"/>
                  <bond atomRefs2="a101 a113" 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 a119" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a102 a117" order="S"/>
                  <bond atomRefs2="a102 a104" order="S"/>
                  <bond atomRefs2="a102 a105" order="S"/>
                  <bond atomRefs2="a103 a118" order="S"/>
                  <bond atomRefs2="a103 a115" 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 a109" order="S"/>
                  <bond atomRefs2="a106 a107" 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 a111" order="S"/>
                  <bond atomRefs2="a110 a112" order="S"/>
                  <bond atomRefs2="a110 a113" order="S"/>
                  <bond atomRefs2="a111 a114" order="S"/>
                  <bond atomRefs2="a111 a113" 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 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"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a121 a125" order="S"/>
                  <bond atomRefs2="a121 a123" order="S"/>
                  <bond atomRefs2="a124 a125" 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 a120" order="S"/>
                  <bond atomRefs2="a106 a109" order="S"/>
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                  <bond atomRefs2="a107 a110" order="S"/>
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                  <bond atomRefs2="a115 a116" order="S"/>
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                  <bond atomRefs2="a116 a119" order="S"/>
                  <bond atomRefs2="a116 a118" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
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                  <bond atomRefs2="a119 a120" order="S"/>
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                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a124 a125" 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>
