<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-04-05T21:27:54.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.617895155</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155786215</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447383"
                        xFract="0.16666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894753"
                        xFract="0.33333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="6.46342141"
                        xFract="0.66666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789511"
                        xFract="0.83333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="0.0000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894762"
                        xFract="0.16666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342132"
                        xFract="0.33333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.6178952"
                        xFract="0.66666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.7723689"
                        xFract="0.83333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631589"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631584"
                        xFract="0.0000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078963"
                        xFract="0.33333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526347"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526342"
                        xFract="0.5000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973721"
                        xFract="0.83333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078968"
                        xFract="0.16666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078963"
                        xFract="0.0000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526342"
                        xFract="0.33333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973725"
                        xFract="0.66666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973721"
                        xFract="0.5000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.054211"
                        xFract="0.83333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="9.33235925"
                        xFract="0.99953431"
                        y3="1.2444393"
                        yFract="0.1667408"
                        z3="4.0338188"
                        zFract="0.20169094"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18514117"
                        xFract="0.3339376"
                        y3="7.46046582"
                        yFract="0.99961809"
                        z3="4.0249192"
                        zFract="0.20124596"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.88078762"
                        xFract="0.16750634"
                        y3="2.48936499"
                        yFract="0.33354677"
                        z3="4.0306492"
                        zFract="0.20153246"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03116265"
                        xFract="0.50034593"
                        y3="1.24574964"
                        yFract="0.16691637"
                        z3="4.0273522"
                        zFract="0.20136761"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18439228"
                        xFract="0.83332918"
                        y3="0.00493422"
                        yFract="0.00066113"
                        z3="4.0315496"
                        zFract="0.20157748"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17393162"
                        xFract="0.66453626"
                        y3="2.50632567"
                        yFract="0.33581931"
                        z3="4.0746738"
                        zFract="0.20373369"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.88210965"
                        xFract="0.00149721"
                        y3="4.96961205"
                        yFract="0.66587184"
                        z3="4.036025"
                        zFract="0.20180125"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.05522726"
                        xFract="0.33658209"
                        y3="3.73187338"
                        yFract="0.50002885"
                        z3="4.0781796"
                        zFract="0.20390898"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.02670453"
                        xFract="0.16687105"
                        y3="6.21568484"
                        yFract="0.83283151"
                        z3="4.0257716"
                        zFract="0.20128858"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17647558"
                        xFract="0.5006733"
                        y3="4.95665409"
                        yFract="0.66413562"
                        z3="4.0679208"
                        zFract="0.20339604"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33989595"
                        xFract="0.83412325"
                        y3="3.7265233"
                        yFract="0.499312"
                        z3="4.0243934"
                        zFract="0.20121967"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33791857"
                        xFract="0.66690849"
                        y3="6.21905162"
                        yFract="0.83328262"
                        z3="4.0241842"
                        zFract="0.20120921"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="4.31335822"
                        xFract="0.00068305"
                        y3="7.46075995"
                        yFract="0.9996575"
                        z3="6.030289"
                        zFract="0.30151445"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15966077"
                        xFract="0.16744649"
                        y3="1.24123"
                        yFract="0.16631079"
                        z3="6.026674"
                        zFract="0.3013337"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.29857133"
                        xFract="0.33274862"
                        y3="2.47852766"
                        yFract="0.33209469"
                        z3="6.013578"
                        zFract="0.3006789"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.6177427"
                        xFract="0.50116924"
                        y3="7.44559926"
                        yFract="0.99762614"
                        z3="6.0235356"
                        zFract="0.30117678"/>
                  <atom elementType="Ni"
                        id="a41"
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                        xFract="0.66883725"
                        y3="1.21946317"
                        yFract="0.16339428"
                        z3="6.0165"
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                        yFract="0.33220771"
                        z3="6.0270064"
                        zFract="0.30135032"/>
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                        id="a43"
                        x3="2.16572863"
                        xFract="0.00164597"
                        y3="3.72658323"
                        yFract="0.49932003"
                        z3="6.032502"
                        zFract="0.3016251"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.30737266"
                        xFract="0.16600874"
                        y3="4.98263688"
                        yFract="0.66761702"
                        z3="6.03384"
                        zFract="0.301692"/>
                  <atom elementType="Ni"
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                        xFract="0.33127366"
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                        z3="5.9987584"
                        zFract="0.29993792"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.4746641"
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                        id="a47"
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                        yFract="0.83273432"
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                        zFract="0.30152537"/>
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                        yFract="0.46274177"
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                  <atom elementType="H"
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                  <atom elementType="H"
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                  <bond atomRefs2="a6 a10" order="S"/>
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                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
               </bondArray>
               <formula concise="C4H9NNi48O">
                  <atomArray count="4 9 1 48 1" elementType="C H N Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2895.3321000000024</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">516.0000</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="5">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 1.00 12.01 14.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 1.00 4.00 5.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 9 4 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-21.7215 -16.4116 -14.0897 -11.8191 -9.3649 -8.7067 -8.0595 -6.9865 -6.5642 -5.7615 -5.5556 -5.1528 -5.0168 -4.4635 -4.4613 -4.4548 -4.4412 -4.4330 -4.4034 -4.1858 -3.9615 -3.7370 -3.5016 -3.4185 -3.4078 -3.3972 -3.3882 -3.3627 -3.3027 -3.1409 -3.0469 -3.0450 -3.0292 -2.9444 -2.9288 -2.9251 -2.9097 -2.7518 -2.5547 -2.5375 -2.5234 -2.5182 -2.4029 -2.3877 -2.3805 -2.3659 -2.3643 -2.3608 -2.3535 -2.3466 -2.3339 -2.3317 -2.3043 -2.2727 -2.0755 -2.0694 -2.0475 -2.0457 -2.0049 -1.9981 -1.9900 -1.9870 -1.9850 -1.9578 -1.9511 -1.9492 -1.9099 -1.9019 -1.8988 -1.8723 -1.8676 -1.8028 -1.8018 -1.7551 -1.7505 -1.7445 -1.7418 -1.7405 -1.7355 -1.7280 -1.6608 -1.5659 -1.5537 -1.5496 -1.5469 -1.5431 -1.5417 -1.5390 -1.5008 -1.4340 -1.4101 -1.4048 -1.3966 -1.3716 -1.3597 -1.1709 -1.1591 -1.1507 -1.1389 -1.1378 -1.1308 -1.1267 -1.1233 -1.1187 -1.1059 -1.0880 -1.0863 -1.0624 -1.0554 -1.0503 -1.0189 -1.0111 -0.9900 -0.9863 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                  <bond atomRefs2="a45 a46" order="S"/>
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                  <bond atomRefs2="a60 a61" order="S"/>
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               <formula concise="C4H9NNi48O">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2895.3321000000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
