<?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">2022-09-17T22:11:00.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.1250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.26189827"
                        xFract="0.12681008"
                        y3="1.22513511"
                        yFract="0.16415426"
                        z3="3.5387042"
                        zFract="0.17693521"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.71239468"
                        xFract="0.3730642"
                        y3="1.23169119"
                        yFract="0.1650327"
                        z3="3.5278628"
                        zFract="0.17639314"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.22316345"
                        xFract="0.62537518"
                        y3="1.25048763"
                        yFract="0.16755121"
                        z3="3.5038282"
                        zFract="0.17519141"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.71550807"
                        xFract="0.87583469"
                        y3="1.24763231"
                        yFract="0.16716863"
                        z3="3.5108246"
                        zFract="0.17554123"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.25090182"
                        xFract="0.12570503"
                        y3="3.73149455"
                        yFract="0.4999781"
                        z3="3.5171826"
                        zFract="0.17585913"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.7315353"
                        xFract="0.37498767"
                        y3="3.73936537"
                        yFract="0.5010327"
                        z3="3.5210112"
                        zFract="0.17605056"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.20311061"
                        xFract="0.62336004"
                        y3="3.74703258"
                        yFract="0.50206002"
                        z3="3.532727"
                        zFract="0.17663635"/>
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                        id="a32"
                        x3="8.7024008"
                        xFract="0.87451752"
                        y3="3.73004421"
                        yFract="0.49978377"
                        z3="3.5104826"
                        zFract="0.17552413"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.2576593"
                        xFract="0.1263841"
                        y3="6.22141753"
                        yFract="0.83359964"
                        z3="3.5248532"
                        zFract="0.17624266"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.73069891"
                        xFract="0.37490362"
                        y3="6.21937542"
                        yFract="0.83332602"
                        z3="3.527019"
                        zFract="0.17635095"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.20881925"
                        xFract="0.62393371"
                        y3="6.20874101"
                        yFract="0.83190113"
                        z3="3.5249654"
                        zFract="0.17624827"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.71164068"
                        xFract="0.87544605"
                        y3="6.21871059"
                        yFract="0.83323694"
                        z3="3.5085978"
                        zFract="0.17542989"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="9.92831842"
                        xFract="0.99771185"
                        y3="0.00013762"
                        yFract="0.00001844"
                        z3="5.197946"
                        zFract="0.2598973"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48452148"
                        xFract="0.24967335"
                        y3="7.46060152"
                        yFract="0.99963629"
                        z3="5.3548838"
                        zFract="0.26774419"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="5.00915081"
                        xFract="0.5033772"
                        y3="0.03597542"
                        yFract="0.0048203"
                        z3="5.175845"
                        zFract="0.25879225"/>
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                        id="a40"
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                        xFract="0.75072515"
                        y3="0.00199054"
                        yFract="0.00026671"
                        z3="5.1960076"
                        zFract="0.25980038"/>
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                        id="a41"
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                        y3="2.48616968"
                        yFract="0.33311864"
                        z3="5.1976606"
                        zFract="0.25988303"/>
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                        yFract="0.33143639"
                        z3="5.1918736"
                        zFract="0.25959368"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.46407766"
                        xFract="0.75007654"
                        y3="2.48824224"
                        yFract="0.33339634"
                        z3="5.2034644"
                        zFract="0.26017322"/>
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                        id="a45"
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                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a59" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
               </bondArray>
               <formula concise="C4H8Ni48O2">
                  <atomArray count="4 8 48 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2897.3248000000026</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</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="4">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.690 1.000 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 1.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 8 4 2</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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                          units="nonsi2:ev.angstrom-1">0.017708 0.020475 0.337924 -0.000421 0.013559 0.336229 -0.029135 0.008544 0.358211 0.016968 0.012294 0.365910 0.017542 -0.012374 0.341628 -0.025740 -0.008845 0.336554 -0.002343 -0.009335 0.356557 0.015548 -0.002686 0.353300 0.000653 -0.003680 0.336520 -0.006609 -0.004819 0.340844 -0.007785 0.002842 0.346057 0.010414 -0.007633 0.344312 0.022649 0.003532 -0.351621 0.006319 -0.019590 -0.327114 0.006787 -0.008730 -0.332901 -0.012912 -0.034088 -0.357533 0.022495 -0.015662 -0.397768 -0.001347 -0.008733 -0.321848 -0.022130 0.015383 -0.349900 -0.019802 0.035737 -0.335625 0.036194 -0.002217 -0.347287 0.009145 0.002056 -0.315853 -0.026424 0.007539 -0.336788 -0.030096 0.007654 -0.351590 -0.000132 0.002169 0.002240 0.001647 0.000484 0.002679 -0.001605 0.000102 0.001443 0.001927 -0.002544 -0.000503 -0.002650 -0.003039 -0.003829 0.000100 -0.004804 0.000451 -0.001078 0.003938 0.001641 0.002780 0.000081 0.001903 -0.002600 0.000188 -0.002184 0.002594 0.000645 0.001329 -0.000823 0.000325 0.003129 0.000894 0.001561 0.000503 -0.000946 0.000069 -0.000108 0.001315 0.001141 0.000095 -0.000813 0.000050 0.002335 -0.000600 -0.000493 0.003186 0.001994 -0.000382 0.000270 0.000366 0.000535 -0.002575 -0.001150 -0.000655 -0.000212 0.000373 0.001921 0.002702 -0.001750 -0.000349 0.001947 0.001654 0.005028 0.006294 0.002431 -0.001162 -0.003793 0.000328 0.001480 0.000910 0.002015 -0.010013 -0.004186 -0.003583 -0.000445 0.002472 0.000285 0.003935 -0.000092 -0.003528 -0.000635 -0.002753 -0.007958 -0.000476 -0.011399 0.000889 -0.008183 -0.007415 0.004432 -0.002884 -0.007491 0.004942 -0.001009 -0.008566 -0.023238 0.018019 -0.010593 0.033987 0.008986 0.000004 -0.017010 -0.034424 -0.006694 -0.002284 -0.001997 0.010464 -0.000989 0.031048 0.000386 0.010106 0.000566 -0.002210 0.018016 0.020264 0.337178 0.000016 0.012880 0.334199 -0.029955 0.007385 0.355758 0.016906 0.012244 0.365619 0.016856 -0.012987 0.341440 -0.025786 -0.009481 0.338494 -0.001974 -0.009551 0.359471 0.016141 -0.002846 0.352749 0.000578 -0.002967 0.336443 -0.006076 -0.003537 0.340845 -0.007852 0.003936 0.344612 0.010126 -0.007644 0.344460 0.022722 0.003470 -0.352640 0.007004 -0.019352 -0.327772 0.006410 -0.008633 -0.334551 -0.013076 -0.033967 -0.358910 0.022873 -0.016170 -0.398987 -0.001039 -0.009686 -0.323107 -0.022661 0.014128 -0.350738 -0.019800 0.035562 -0.336525 0.035769 -0.002042 -0.348807 0.009445 0.002409 -0.317031 -0.026281 0.008642 -0.337061 -0.029847 0.007944 -0.352385 0.000372 0.001324 -0.000232 0.000747 -0.000196 0.000254 -0.001881 0.000230 -0.001282 0.002241 -0.002250 -0.003002 -0.002293 -0.002797 -0.003628 0.001222 -0.000840 -0.001357 -0.001090 0.003513 -0.000463 0.001957 0.000019 -0.000544 -0.001156 0.000760 -0.003252 0.001598 0.000152 0.000036 -0.001255 -0.000117 0.000171 0.000883 0.001331 -0.002170 -0.000221 0.000413 -0.000513 0.001517 -0.001541 0.005858 -0.001085 0.000653 -0.000226 -0.000360 0.000136 0.002024 0.002092 -0.000763 -0.001355 0.000491 0.001072 -0.001512 -0.001479 0.000825 0.000180 -0.000276 0.000009 0.001372 -0.000448 -0.000193 0.000116 0.001654 0.003628 0.004511 0.000039 0.000201 0.001893 -0.000405 0.000677 -0.000685 -0.001670 0.003816 -0.000686 -0.002872 0.001788 0.000984 -0.002732 0.002055 -0.001254 -0.002664 -0.000338 0.001136 -0.001072 0.002972 0.001346 -0.000924 -0.007191 -0.003273 0.000452 -0.003481 0.002663 0.004696 -0.002770 -0.003099 0.000407 0.000702 0.000863 -0.000037 0.001359 -0.002313 -0.005337 0.003425 -0.001823 0.004588 0.000772 0.000573 0.001125 0.003688 -0.001747 0.004660 -0.003044 -0.002320</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-325.90579537</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-325.87179109</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-325.88879323</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.8128</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3526706E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.2619"
                        xFract="0.12681025"
                        y3="1.22517"
                        yFract="0.16415893"
                        z3="3.53874"
                        zFract="0.176937"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.71242"
                        xFract="0.37306674"
                        y3="1.2317"
                        yFract="0.16503388"
                        z3="3.5279"
                        zFract="0.176395"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.22314"
                        xFract="0.62537282"
                        y3="1.25049"
                        yFract="0.16755153"
                        z3="3.50385"
                        zFract="0.1751925"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.71554"
                        xFract="0.8758379"
                        y3="1.2476"
                        yFract="0.1671643"
                        z3="3.51082"
                        zFract="0.175541"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.25086"
                        xFract="0.12570083"
                        y3="3.73145"
                        yFract="0.49997213"
                        z3="3.51713"
                        zFract="0.1758565"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.73154"
                        xFract="0.37498814"
                        y3="3.7393"
                        yFract="0.50102394"
                        z3="3.52102"
                        zFract="0.176051"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.20309"
                        xFract="0.62335797"
                        y3="3.74709"
                        yFract="0.50206771"
                        z3="3.53275"
                        zFract="0.1766375"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.70244"
                        xFract="0.87452146"
                        y3="3.73005"
                        yFract="0.49978455"
                        z3="3.51051"
                        zFract="0.1755255"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.25762"
                        xFract="0.12638015"
                        y3="6.22142"
                        yFract="0.83359997"
                        z3="3.52482"
                        zFract="0.176241"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.73074"
                        xFract="0.37490775"
                        y3="6.21938"
                        yFract="0.83332663"
                        z3="3.52704"
                        zFract="0.176352"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.20881"
                        xFract="0.62393278"
                        y3="6.20875"
                        yFract="0.83190233"
                        z3="3.52501"
                        zFract="0.1762505"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.71165"
                        xFract="0.87544699"
                        y3="6.21873"
                        yFract="0.83323954"
                        z3="3.50861"
                        zFract="0.1754305"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="9.9283"
                        xFract="0.99771"
                        y3="0.00014"
                        yFract="0.00001876"
                        z3="5.19794"
                        zFract="0.259897"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48454"
                        xFract="0.24967521"
                        y3="7.46062"
                        yFract="0.99963877"
                        z3="5.35489"
                        zFract="0.2677445"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="5.00914"
                        xFract="0.50337611"
                        y3="0.03598"
                        yFract="0.00482091"
                        z3="5.17588"
                        zFract="0.258794"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="7.47052"
                        xFract="0.75072394"
                        y3="0.00198"
                        yFract="0.0002653"
                        z3="5.19605"
                        zFract="0.2598025"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="0.00008"
                        xFract="0.00000804"
                        y3="2.48616"
                        yFract="0.33311734"
                        z3="5.19766"
                        zFract="0.259883"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="2.48638"
                        xFract="0.24986012"
                        y3="2.5067"
                        yFract="0.33586947"
                        z3="5.20411"
                        zFract="0.2602055"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.97235"
                        xFract="0.49967903"
                        y3="2.47361"
                        yFract="0.33143579"
                        z3="5.19187"
                        zFract="0.2595935"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.46408"
                        xFract="0.75007678"
                        y3="2.48827"
                        yFract="0.33340006"
                        z3="5.2035"
                        zFract="0.260175"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="9.94773"
                        xFract="0.99966255"
                        y3="4.9670"
                        yFract="0.66552187"
                        z3="5.20008"
                        zFract="0.260004"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="2.49302"
                        xFract="0.25052738"
                        y3="4.9685"
                        yFract="0.66572285"
                        z3="5.28505"
                        zFract="0.2642525"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="4.99456"
                        xFract="0.50191095"
                        y3="4.96271"
                        yFract="0.66494706"
                        z3="5.31604"
                        zFract="0.265802"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="7.48185"
                        xFract="0.75186251"
                        y3="4.98053"
                        yFract="0.66733473"
                        z3="5.19933"
                        zFract="0.2599665"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.50298"
                        xFract="0.05054523"
                        y3="5.93458"
                        yFract="0.79516665"
                        z3="8.38595"
                        zFract="0.4192975"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.31504"
                        xFract="0.03165885"
                        y3="4.3050"
                        yFract="0.57682135"
                        z3="9.1106"
                        zFract="0.45553"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.23374"
                        xFract="0.02348889"
                        y3="4.50116"
                        yFract="0.60310457"
                        z3="7.34744"
                        zFract="0.367372"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.48678"
                        xFract="0.24990031"
                        y3="3.59682"
                        yFract="0.48193323"
                        z3="7.96032"
                        zFract="0.398016"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.71723"
                        xFract="0.27305858"
                        y3="4.90257"
                        yFract="0.65688898"
                        z3="9.14258"
                        zFract="0.457129"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.18401"
                        xFract="0.62144059"
                        y3="5.74544"
                        yFract="0.76982403"
                        z3="8.0858"
                        zFract="0.40429"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.71944"
                        xFract="0.47426372"
                        y3="6.01114"
                        yFract="0.80542483"
                        z3="9.1197"
                        zFract="0.455985"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.08807"
                        xFract="0.51130791"
                        y3="7.1388"
                        yFract="0.95651852"
                        z3="7.76088"
                        zFract="0.388044"/>
                  <atom elementType="C"
                        id="a57"
                        x3="0.74059"
                        xFract="0.07442302"
                        y3="4.86888"
                        yFract="0.6523749"
                        z3="8.26764"
                        zFract="0.413382"/>
                  <atom elementType="C"
                        id="a58"
                        x3="2.24348"
                        xFract="0.22545072"
                        y3="4.64848"
                        yFract="0.62284379"
                        z3="8.17413"
                        zFract="0.4087065"/>
                  <atom elementType="C"
                        id="a59"
                        x3="2.93482"
                        xFract="0.29492453"
                        y3="5.52691"
                        yFract="0.74054348"
                        z3="7.12779"
                        zFract="0.3563895"/>
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                        id="a60"
                        x3="5.14422"
                        xFract="0.51695051"
                        y3="6.09301"
                        yFract="0.81639448"
                        z3="8.10618"
                        zFract="0.405309"/>
                  <atom elementType="O"
                        id="a61"
                        x3="2.67509"
                        xFract="0.26882387"
                        y3="6.8148"
                        yFract="0.91310619"
                        z3="7.14926"
                        zFract="0.357463"/>
                  <atom elementType="O"
                        id="a62"
                        x3="4.40894"
                        xFract="0.4430611"
                        y3="5.21103"
                        yFract="0.69821913"
                        z3="7.22019"
                        zFract="0.3610095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
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                  <bond atomRefs2="a18 a30" order="S"/>
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                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a59" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
               </bondArray>
               <formula concise="C4H8Ni48O2">
                  <atomArray count="4 8 48 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2897.3248000000026</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
