<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-10-01T01:30:32.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.951087999</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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                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a71 a85" order="S"/>
                  <bond atomRefs2="a73 a82" order="S"/>
                  <bond atomRefs2="a74 a82" order="S"/>
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                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a87" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4321.965800000004</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:energyCutoff">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <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>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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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">-456.30124342</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-456.24425960</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-456.27275151</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.2556</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7435222E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.554722706</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.951087999</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="1.75912"
                        xFract="0.16666662"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="8.7072"
                        yFract="0.8749998"
                        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="1.24389"
                        zFract="0.0621945"/>
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                        id="a14"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a15"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777"
                        yFract="0.2499998"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a17"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="2.48777"
                        yFract="0.2499998"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a18"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="2.48777"
                        yFract="0.2499998"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554"
                        yFract="0.4999996"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a20"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="4.97554"
                        yFract="0.4999996"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a21"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="4.97554"
                        yFract="0.4999996"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.46332"
                        yFract="0.7500004"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a23"
                        x3="3.51824"
                        xFract="0.33333325"
                        y3="7.46332"
                        yFract="0.7500004"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a24"
                        x3="7.03648"
                        xFract="0.6666665"
                        y3="7.46332"
                        yFract="0.7500004"
                        z3="1.24389"
                        zFract="0.0621945"/>
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                        id="a25"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a26"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="2.48777"
                        zFract="0.1243885"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="1.24389"
                        yFract="0.1250004"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a28"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a29"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a30"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="3.73166"
                        yFract="0.3750002"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a31"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a32"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a33"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="6.21943"
                        yFract="0.6250"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a34"
                        x3="1.75912"
                        xFract="0.16666662"
                        y3="8.7072"
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                        id="a35"
                        x3="5.27736"
                        xFract="0.49999987"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a36"
                        x3="8.7956"
                        xFract="0.83333312"
                        y3="8.7072"
                        yFract="0.8749998"
                        z3="2.48777"
                        zFract="0.1243885"/>
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                        id="a37"
                        x3="0.00269"
                        xFract="0.00025486"
                        y3="9.9457"
                        yFract="0.99945855"
                        z3="3.71987"
                        zFract="0.1859935"/>
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                        id="a38"
                        x3="3.51933"
                        xFract="0.33343652"
                        y3="9.94594"
                        yFract="0.99948267"
                        z3="3.71758"
                        zFract="0.185879"/>
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                        id="a39"
                        x3="7.03257"
                        xFract="0.66629605"
                        y3="9.9445"
                        yFract="0.99933796"
                        z3="3.71646"
                        zFract="0.185823"/>
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                        id="a40"
                        x3="10.55266"
                        xFract="0.99980457"
                        y3="2.48222"
                        yFract="0.24944207"
                        z3="3.71797"
                        zFract="0.1858985"/>
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                        id="a41"
                        x3="3.51765"
                        xFract="0.33327735"
                        y3="2.48473"
                        yFract="0.2496943"
                        z3="3.71958"
                        zFract="0.185979"/>
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                        id="a42"
                        x3="7.03824"
                        xFract="0.66683325"
                        y3="2.4816"
                        yFract="0.24937977"
                        z3="3.71803"
                        zFract="0.1859015"/>
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                        id="a43"
                        x3="10.55449"
                        xFract="0.99997795"
                        y3="4.97073"
                        yFract="0.49951623"
                        z3="3.71575"
                        zFract="0.1857875"/>
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                        id="a44"
                        x3="3.51945"
                        xFract="0.33344789"
                        y3="4.97401"
                        yFract="0.49984585"
                        z3="3.70705"
                        zFract="0.1853525"/>
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                        id="a45"
                        x3="7.03479"
                        xFract="0.66650638"
                        y3="4.97328"
                        yFract="0.49977249"
                        z3="3.71905"
                        zFract="0.1859525"/>
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                        id="a46"
                        x3="0.00246"
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                        y3="7.45907"
                        yFract="0.74957331"
                        z3="3.71795"
                        zFract="0.1858975"/>
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                        id="a47"
                        x3="3.51625"
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                        y3="7.45921"
                        yFract="0.74958738"
                        z3="3.77461"
                        zFract="0.1887305"/>
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                        id="a48"
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                  <bond atomRefs2="a56 a69" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a68" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a70" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a57 a67" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a58 a71" order="S"/>
                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a70" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a71 a85" order="S"/>
                  <bond atomRefs2="a73 a82" order="S"/>
                  <bond atomRefs2="a74 a82" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a77 a83" order="S"/>
                  <bond atomRefs2="a78 a84" order="S"/>
                  <bond atomRefs2="a79 a84" order="S"/>
                  <bond atomRefs2="a80 a84" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a85" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a82 a86" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a87" order="S"/>
               </bondArray>
               <formula concise="C4H8Ni72O3">
                  <atomArray count="4 8 72 3" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4321.965800000004</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
