<?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">2022-09-13T01:46:29.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <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>
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                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.3750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        xFract="0.6250"
                        y3="1.24388602"
                        yFract="0.16666667"
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                        xFract="0.8750"
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                        yFract="0.16666667"
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                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="3.731658"
                        xFract="0.3750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.6250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="3.731658"
                        xFract="0.3750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.6250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="8.707202"
                        xFract="0.8750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
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                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
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                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
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                        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"/>
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                        id="a20"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
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                        id="a22"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
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                        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"/>
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                        id="a25"
                        x3="1.23984277"
                        xFract="0.12459369"
                        y3="1.24222372"
                        yFract="0.16644394"
                        z3="3.513516"
                        zFract="0.1756758"/>
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                        id="a26"
                        x3="3.73528597"
                        xFract="0.37536458"
                        y3="1.25116761"
                        yFract="0.16764232"
                        z3="3.51386"
                        zFract="0.175693"/>
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                        id="a27"
                        x3="6.21935935"
                        xFract="0.6249929"
                        y3="1.2561431"
                        yFract="0.16830898"
                        z3="3.5175314"
                        zFract="0.17587657"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.71061124"
                        xFract="0.8753426"
                        y3="1.24479819"
                        yFract="0.16678889"
                        z3="3.5176168"
                        zFract="0.17588084"/>
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                        id="a29"
                        x3="1.24897528"
                        xFract="0.12551143"
                        y3="3.73450891"
                        yFract="0.50038199"
                        z3="3.513463"
                        zFract="0.17567315"/>
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                        xFract="0.3764369"
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                        zFract="0.1777241"/>
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                        y3="3.73237739"
                        yFract="0.50009639"
                        z3="3.518186"
                        zFract="0.1759093"/>
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                        xFract="0.12564883"
                        y3="6.21589833"
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                        xFract="0.62374794"
                        y3="6.21298115"
                        yFract="0.83246926"
                        z3="3.5456032"
                        zFract="0.17728016"/>
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                        y3="6.21852632"
                        yFract="0.83321225"
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                        id="a39"
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                  <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 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" 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 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" 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 a47" order="S"/>
                  <bond atomRefs2="a47 a52" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
               </bondArray>
               <formula concise="CH2Ni48O2">
                  <atomArray count="1 2 48 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2861.292700000003</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">498.0000</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 2 1 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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               </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">-275.89291709</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-275.85945468</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-275.87618588</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4548</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6544326E-04</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"/>
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                        id="a10"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a14"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        id="a15"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
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                        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"
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                        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="1.2370"
                        xFract="0.12430802"
                        y3="1.23983"
                        yFract="0.16612321"
                        z3="3.50922"
                        zFract="0.175461"/>
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                        id="a26"
                        x3="3.73289"
                        xFract="0.37512381"
                        y3="1.23946"
                        yFract="0.16607363"
                        z3="3.51285"
                        zFract="0.1756425"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.22214"
                        xFract="0.62527233"
                        y3="1.2449"
                        yFract="0.16680253"
                        z3="3.51544"
                        zFract="0.175772"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.71224"
                        xFract="0.87550628"
                        y3="1.24545"
                        yFract="0.16687623"
                        z3="3.51431"
                        zFract="0.1757155"/>
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                        id="a29"
                        x3="1.24583"
                        xFract="0.12519536"
                        y3="3.73057"
                        yFract="0.49985422"
                        z3="3.50818"
                        zFract="0.175409"/>
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                        id="a30"
                        x3="3.74844"
                        xFract="0.37668645"
                        y3="3.7431"
                        yFract="0.5015331"
                        z3="3.53722"
                        zFract="0.176861"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.20259"
                        xFract="0.62330772"
                        y3="3.74621"
                        yFract="0.5019498"
                        z3="3.54356"
                        zFract="0.177178"/>
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                        id="a32"
                        x3="8.69975"
                        xFract="0.87425114"
                        y3="3.73116"
                        yFract="0.49993327"
                        z3="3.51662"
                        zFract="0.175831"/>
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                        id="a33"
                        x3="1.24853"
                        xFract="0.12546668"
                        y3="6.21918"
                        yFract="0.83329984"
                        z3="3.51238"
                        zFract="0.175619"/>
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                        id="a34"
                        x3="3.74545"
                        xFract="0.37638598"
                        y3="6.20444"
                        yFract="0.83132484"
                        z3="3.53654"
                        zFract="0.176827"/>
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                        id="a35"
                        x3="6.21027"
                        xFract="0.6240795"
                        y3="6.2083"
                        yFract="0.83184204"
                        z3="3.5356"
                        zFract="0.17678"/>
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                        id="a36"
                        x3="8.70522"
                        xFract="0.87480083"
                        y3="6.21971"
                        yFract="0.83337085"
                        z3="3.51447"
                        zFract="0.1757235"/>
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                        id="a37"
                        x3="0.00369"
                        xFract="0.00037081"
                        y3="7.46032"
                        yFract="0.99959857"
                        z3="5.20925"
                        zFract="0.2604625"/>
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                        id="a38"
                        x3="2.48248"
                        xFract="0.2494682"
                        y3="0.00415"
                        yFract="0.00055605"
                        z3="5.20222"
                        zFract="0.260111"/>
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                        id="a39"
                        x3="4.97517"
                        xFract="0.49996242"
                        y3="0.02027"
                        yFract="0.00271595"
                        z3="5.20559"
                        zFract="0.2602795"/>
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                        id="a40"
                        x3="7.47304"
                        xFract="0.75097718"
                        y3="0.00683"
                        yFract="0.00091514"
                        z3="5.20008"
                        zFract="0.260004"/>
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                        id="a41"
                        x3="0.00304"
                        xFract="0.00030549"
                        y3="2.49009"
                        yFract="0.33364392"
                        z3="5.20848"
                        zFract="0.260424"/>
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                        id="a42"
                        x3="2.47392"
                        xFract="0.24860799"
                        y3="2.47614"
                        yFract="0.33177478"
                        z3="5.18517"
                        zFract="0.2592585"/>
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                        id="a43"
                        x3="4.97335"
                        xFract="0.49977952"
                        y3="2.45539"
                        yFract="0.32899451"
                        z3="5.21196"
                        zFract="0.260598"/>
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                        id="a44"
                        x3="7.46923"
                        xFract="0.75059431"
                        y3="2.48432"
                        yFract="0.3328708"
                        z3="5.20632"
                        zFract="0.260316"/>
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                        id="a45"
                        x3="0.00279"
                        xFract="0.00028037"
                        y3="4.9756"
                        yFract="0.66667417"
                        z3="5.20477"
                        zFract="0.2602385"/>
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                        id="a46"
                        x3="2.4535"
                        xFract="0.24655595"
                        y3="4.96315"
                        yFract="0.66500601"
                        z3="5.20528"
                        zFract="0.260264"/>
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                        id="a47"
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                        yFract="0.66654286"
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                        zFract="0.269283"/>
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                        id="a48"
                        x3="7.49567"
                        xFract="0.7532513"
                        y3="4.97499"
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                        z3="5.2098"
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                        id="a49"
                        x3="3.18623"
                        xFract="0.32018911"
                        y3="5.15642"
                        yFract="0.69090201"
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                        zFract="0.375565"/>
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                        id="a50"
                        x3="3.34911"
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                        y3="2.98272"
                        yFract="0.39965077"
                        z3="7.8084"
                        zFract="0.39042"/>
                  <atom elementType="C"
                        id="a51"
                        x3="4.18135"
                        xFract="0.42019023"
                        y3="4.67177"
                        yFract="0.62596438"
                        z3="7.43705"
                        zFract="0.3718525"/>
                  <atom elementType="O"
                        id="a52"
                        x3="5.25084"
                        xFract="0.52766491"
                        y3="5.33463"
                        yFract="0.71478013"
                        z3="7.31501"
                        zFract="0.3657505"/>
                  <atom elementType="O"
                        id="a53"
                        x3="4.24366"
                        xFract="0.42645186"
                        y3="3.38425"
                        yFract="0.45345125"
                        z3="7.88007"
                        zFract="0.3940035"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a17" order="S"/>
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                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
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                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" 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 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" 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 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <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 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a38" 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 a28" 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 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 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a30" 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 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" 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 a47" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a47 a52" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
               </bondArray>
               <formula concise="CH2Ni48O2">
                  <atomArray count="1 2 48 2" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2861.292700000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
