<?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">2022-09-04T10:45:46.000</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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                        id="a1"
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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"/>
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                        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="1.27626594"
                        xFract="0.12825391"
                        y3="1.24232664"
                        yFract="0.16645773"
                        z3="3.5231906"
                        zFract="0.17615953"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.75227606"
                        xFract="0.37707194"
                        y3="1.21855807"
                        yFract="0.16327301"
                        z3="3.5567048"
                        zFract="0.17783524"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.18163855"
                        xFract="0.62120228"
                        y3="1.20790784"
                        yFract="0.161846"
                        z3="3.545045"
                        zFract="0.17725225"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.70472935"
                        xFract="0.87475152"
                        y3="1.23839407"
                        yFract="0.16593081"
                        z3="3.4978624"
                        zFract="0.17489312"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.29015169"
                        xFract="0.12964931"
                        y3="3.7374061"
                        yFract="0.50077018"
                        z3="3.5197004"
                        zFract="0.17598502"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.77524028"
                        xFract="0.37937965"
                        y3="3.71242332"
                        yFract="0.49742277"
                        z3="3.5182114"
                        zFract="0.17591057"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.26953751"
                        xFract="0.63003538"
                        y3="3.68856645"
                        yFract="0.49422622"
                        z3="3.4747284"
                        zFract="0.17373642"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.7515953"
                        xFract="0.87946115"
                        y3="3.72733458"
                        yFract="0.49942071"
                        z3="3.4898652"
                        zFract="0.17449326"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.29801504"
                        xFract="0.13043951"
                        y3="6.19950971"
                        yFract="0.83066424"
                        z3="3.5300372"
                        zFract="0.17650186"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.76411268"
                        xFract="0.37826142"
                        y3="6.19941515"
                        yFract="0.83065157"
                        z3="3.5253106"
                        zFract="0.17626553"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.24169655"
                        xFract="0.6272376"
                        y3="6.21337491"
                        yFract="0.83252202"
                        z3="3.4960036"
                        zFract="0.17480018"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.7392649"
                        xFract="0.87822205"
                        y3="6.21886134"
                        yFract="0.83325714"
                        z3="3.493121"
                        zFract="0.17465605"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00077191"
                        xFract="0.00007757"
                        y3="0.00034279"
                        yFract="0.00004593"
                        z3="5.1759994"
                        zFract="0.25879997"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48609385"
                        xFract="0.24983136"
                        y3="7.44848527"
                        yFract="0.99801285"
                        z3="5.2338528"
                        zFract="0.26169264"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.95033889"
                        xFract="0.4974671"
                        y3="7.32198415"
                        yFract="0.98106313"
                        z3="5.4061014"
                        zFract="0.27030507"/>
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                        id="a40"
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                        xFract="0.7514177"
                        y3="7.45715779"
                        yFract="0.99917487"
                        z3="5.1765736"
                        zFract="0.25882868"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="0.00916595"
                        xFract="0.0009211"
                        y3="2.48472821"
                        yFract="0.3329255"
                        z3="5.182519"
                        zFract="0.25912595"/>
                  <atom elementType="Ni"
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                        y3="2.42620365"
                        yFract="0.32508387"
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                        zFract="0.26447741"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.49878974"
                        xFract="0.75356481"
                        y3="2.46383846"
                        yFract="0.33012651"
                        z3="5.1695174"
                        zFract="0.25847587"/>
                  <atom elementType="Ni"
                        id="a45"
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                        y3="4.88489153"
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                  <bond atomRefs2="a23 a31" 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 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" 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 a43" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" 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="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a52" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a54" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
               </bondArray>
               <formula concise="C6H6Ni48">
                  <atomArray count="6 6 48" elementType="C H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2889.347400000002</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">510.0000</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="3">PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Ni C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">58.690 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">48 6 6</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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               </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">-324.20565374</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-324.17231995</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-324.18898685</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.9101</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1713268E-03</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"/>
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                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a18"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a19"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a20"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a22"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a23"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a24"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a25"
                        x3="1.25841"
                        xFract="0.12645954"
                        y3="1.22569"
                        yFract="0.16422861"
                        z3="3.52098"
                        zFract="0.176049"/>
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                        id="a26"
                        x3="3.72996"
                        xFract="0.37482937"
                        y3="1.21954"
                        yFract="0.16340458"
                        z3="3.52319"
                        zFract="0.1761595"/>
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                        id="a27"
                        x3="6.21537"
                        xFract="0.624592"
                        y3="1.24436"
                        yFract="0.16673018"
                        z3="3.50847"
                        zFract="0.1754235"/>
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                        id="a28"
                        x3="8.71239"
                        xFract="0.87552135"
                        y3="1.24807"
                        yFract="0.16722728"
                        z3="3.50667"
                        zFract="0.1753335"/>
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                        id="a29"
                        x3="1.24986"
                        xFract="0.12560034"
                        y3="3.73042"
                        yFract="0.49983412"
                        z3="3.5096"
                        zFract="0.17548"/>
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                        id="a30"
                        x3="3.73288"
                        xFract="0.3751228"
                        y3="3.75202"
                        yFract="0.50272828"
                        z3="3.52368"
                        zFract="0.176184"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.20832"
                        xFract="0.62388354"
                        y3="3.74701"
                        yFract="0.50205699"
                        z3="3.51756"
                        zFract="0.175878"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.70148"
                        xFract="0.87442499"
                        y3="3.72709"
                        yFract="0.49938794"
                        z3="3.50677"
                        zFract="0.1753385"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.27111"
                        xFract="0.12773578"
                        y3="6.21947"
                        yFract="0.83333869"
                        z3="3.52654"
                        zFract="0.176327"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.73452"
                        xFract="0.37528761"
                        y3="6.21557"
                        yFract="0.83281614"
                        z3="3.53166"
                        zFract="0.176583"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.19782"
                        xFract="0.62282838"
                        y3="6.21785"
                        yFract="0.83312163"
                        z3="3.52548"
                        zFract="0.176274"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.70899"
                        xFract="0.87517968"
                        y3="6.21947"
                        yFract="0.83333869"
                        z3="3.49557"
                        zFract="0.1747785"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="-0.0146"
                        xFract="-0.00146718"
                        y3="-0.00638"
                        yFract="-0.00085485"
                        z3="5.18733"
                        zFract="0.2593665"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48427"
                        xFract="0.24964808"
                        y3="7.4583"
                        yFract="0.99932791"
                        z3="5.34924"
                        zFract="0.267462"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="5.01014"
                        xFract="0.5034766"
                        y3="0.02444"
                        yFract="0.00327468"
                        z3="5.29161"
                        zFract="0.2645805"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="7.4845"
                        xFract="0.75212881"
                        y3="0.00553"
                        yFract="0.00074096"
                        z3="5.17866"
                        zFract="0.258933"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="0.00123"
                        xFract="0.0001236"
                        y3="2.48302"
                        yFract="0.33269662"
                        z3="5.19386"
                        zFract="0.259693"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="2.48585"
                        xFract="0.24980686"
                        y3="2.47921"
                        yFract="0.33218612"
                        z3="5.17432"
                        zFract="0.258716"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.97717"
                        xFract="0.5001634"
                        y3="2.48866"
                        yFract="0.33345232"
                        z3="5.1724"
                        zFract="0.25862"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.46026"
                        xFract="0.7496929"
                        y3="2.49033"
                        yFract="0.33367608"
                        z3="5.19431"
                        zFract="0.2597155"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="-0.01716"
                        xFract="-0.00172443"
                        y3="4.97047"
                        yFract="0.66598681"
                        z3="5.17867"
                        zFract="0.2589335"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="2.45505"
                        xFract="0.24671172"
                        y3="4.94396"
                        yFract="0.66243477"
                        z3="5.29432"
                        zFract="0.264716"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="4.99678"
                        xFract="0.50213404"
                        y3="4.96232"
                        yFract="0.6648948"
                        z3="5.35095"
                        zFract="0.2675475"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="7.48462"
                        xFract="0.75214087"
                        y3="4.98025"
                        yFract="0.66729722"
                        z3="5.18541"
                        zFract="0.2592705"/>
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                        xFract="0.51996023"
                        y3="5.83096"
                        yFract="0.78128274"
                        z3="7.25206"
                        zFract="0.362603"/>
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                        id="a50"
                        x3="4.77212"
                        xFract="0.47955761"
                        y3="7.22491"
                        yFract="0.96805629"
                        z3="7.25276"
                        zFract="0.362638"/>
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                        xFract="0.33728473"
                        y3="0.08735"
                        yFract="0.01170391"
                        z3="7.24144"
                        zFract="0.362072"/>
                  <atom elementType="C"
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                        xFract="0.23816391"
                        y3="6.50362"
                        yFract="0.87141158"
                        z3="7.23753"
                        zFract="0.3618765"/>
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                        y3="5.11124"
                        yFract="0.6848484"
                        z3="7.25308"
                        zFract="0.362654"/>
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                        yFract="0.64143338"
                        z3="7.2565"
                        zFract="0.362825"/>
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                        yFract="0.75033671"
                        z3="7.56834"
                        zFract="0.378417"/>
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                        yFract="0.06578309"
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                        zFract="0.384169"/>
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                        zFract="0.379279"/>
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                        z3="7.56124"
                        zFract="0.378062"/>
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                        yFract="0.58716528"
                        z3="7.68187"
                        zFract="0.3840935"/>
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                        xFract="0.45015882"
                        y3="3.78811"
                        yFract="0.50756393"
                        z3="7.59181"
                        zFract="0.3795905"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
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                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a8 a12" order="S"/>
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                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
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                  <bond atomRefs2="a17 a21" order="S"/>
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                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" 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 a32" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a27" 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 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a37" 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 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" 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 a46" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a54" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
               </bondArray>
               <formula concise="C6H6Ni48">
                  <atomArray count="6 6 48" elementType="C H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2889.347400000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
