<?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">2022-09-15T20:23:17.000</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">8.111229</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"/>
                  <atom elementType="Rh"
                        id="a2"
                        x3="4.0556145"
                        xFract="0.3750"
                        y3="1.35187153"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a3"
                        x3="6.7593575"
                        xFract="0.6250"
                        y3="1.35187153"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.8750"
                        y3="1.35187153"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.1250"
                        y3="4.0556145"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="4.0556145"
                        xFract="0.3750"
                        y3="4.0556145"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="6.7593575"
                        xFract="0.6250"
                        y3="4.0556145"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a8"
                        x3="9.4631005"
                        xFract="0.8750"
                        y3="4.0556145"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a9"
                        x3="1.3518715"
                        xFract="0.1250"
                        y3="6.75935747"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a10"
                        x3="4.0556145"
                        xFract="0.3750"
                        y3="6.75935747"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.6250"
                        y3="6.75935747"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a12"
                        x3="9.4631005"
                        xFract="0.8750"
                        y3="6.75935747"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        id="a15"
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                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        y3="0.0000"
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                        z3="1.911835"
                        zFract="0.09559175"/>
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                        xFract="0.0000"
                        y3="2.70374297"
                        yFract="0.33333333"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        id="a18"
                        x3="2.703743"
                        xFract="0.2500"
                        y3="2.70374297"
                        yFract="0.33333333"
                        z3="1.911835"
                        zFract="0.09559175"/>
                  <atom elementType="Rh"
                        id="a19"
                        x3="5.407486"
                        xFract="0.5000"
                        y3="2.70374297"
                        yFract="0.33333333"
                        z3="1.911835"
                        zFract="0.09559175"/>
                  <atom elementType="Rh"
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                        x3="8.111229"
                        xFract="0.7500"
                        y3="2.70374297"
                        yFract="0.33333333"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.40748603"
                        yFract="0.66666667"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        id="a22"
                        x3="2.703743"
                        xFract="0.2500"
                        y3="5.40748603"
                        yFract="0.66666667"
                        z3="1.911835"
                        zFract="0.09559175"/>
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                        id="a23"
                        x3="5.407486"
                        xFract="0.5000"
                        y3="5.40748603"
                        yFract="0.66666667"
                        z3="1.911835"
                        zFract="0.09559175"/>
                  <atom elementType="Rh"
                        id="a24"
                        x3="8.111229"
                        xFract="0.7500"
                        y3="5.40748603"
                        yFract="0.66666667"
                        z3="1.911835"
                        zFract="0.09559175"/>
                  <atom elementType="Rh"
                        id="a25"
                        x3="1.35364862"
                        xFract="0.12516432"
                        y3="1.35465636"
                        yFract="0.16701"
                        z3="3.7949412"
                        zFract="0.18974706"/>
                  <atom elementType="Rh"
                        id="a26"
                        x3="4.05459627"
                        xFract="0.37490585"
                        y3="1.34251896"
                        yFract="0.16551363"
                        z3="3.7860928"
                        zFract="0.18930464"/>
                  <atom elementType="Rh"
                        id="a27"
                        x3="6.76725189"
                        xFract="0.62572995"
                        y3="1.34121451"
                        yFract="0.16535281"
                        z3="3.784505"
                        zFract="0.18922525"/>
                  <atom elementType="Rh"
                        id="a28"
                        x3="9.46600832"
                        xFract="0.87526887"
                        y3="1.35373719"
                        yFract="0.16689668"
                        z3="3.7916056"
                        zFract="0.18958028"/>
                  <atom elementType="Rh"
                        id="a29"
                        x3="1.36222716"
                        xFract="0.12595753"
                        y3="4.07909099"
                        yFract="0.50289432"
                        z3="3.8272488"
                        zFract="0.19136244"/>
                  <atom elementType="Rh"
                        id="a30"
                        x3="4.05967617"
                        xFract="0.37537556"
                        y3="4.05420307"
                        yFract="0.49982599"
                        z3="3.8194484"
                        zFract="0.19097242"/>
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                        xFract="0.62402983"
                        y3="4.07927349"
                        yFract="0.50291682"
                        z3="3.8083812"
                        zFract="0.19041906"/>
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                        id="a32"
                        x3="9.46664057"
                        xFract="0.87532733"
                        y3="4.06322178"
                        yFract="0.50093787"
                        z3="3.8088058"
                        zFract="0.19044029"/>
                  <atom elementType="Rh"
                        id="a33"
                        x3="1.35615996"
                        xFract="0.12539653"
                        y3="6.75013257"
                        yFract="0.83219603"
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                        zFract="0.19096844"/>
                  <atom elementType="Rh"
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                        y3="6.73688596"
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                        zFract="0.19112992"/>
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                        id="a35"
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                        xFract="0.6245189"
                        y3="6.74743672"
                        yFract="0.83186367"
                        z3="3.8087922"
                        zFract="0.19043961"/>
                  <atom elementType="Rh"
                        id="a36"
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                        xFract="0.87491827"
                        y3="6.7591272"
                        yFract="0.83330494"
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                        zFract="0.19028447"/>
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                        y3="0.01474135"
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                        zFract="0.28195431"/>
                  <atom elementType="Rh"
                        id="a38"
                        x3="2.70732546"
                        xFract="0.25033125"
                        y3="0.01855135"
                        yFract="0.00228712"
                        z3="5.627535"
                        zFract="0.28137675"/>
                  <atom elementType="Rh"
                        id="a39"
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                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" 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 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" 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 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" 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="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" 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 a48" order="S"/>
                  <bond atomRefs2="a46 a58" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C4H8Rh48">
                  <atomArray count="4 8 48" elementType="C H Rh"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4987.506799999996</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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">456.0000</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 Rh 04Feb2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Rh H C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">102.906 1.000 12.011</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">9.000 1.000 4.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">48 8 4</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">-392.42517481</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-392.36886300</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-392.39701891</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.7027</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3162793E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.814972001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.111229</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"
                        x3="1.35187"
                        xFract="0.12499986"
                        y3="1.35187"
                        yFract="0.16666648"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a2"
                        x3="4.05561"
                        xFract="0.37499958"
                        y3="1.35187"
                        yFract="0.16666648"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a3"
                        x3="6.75936"
                        xFract="0.62500023"
                        y3="1.35187"
                        yFract="0.16666648"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a4"
                        x3="9.4631"
                        xFract="0.87499995"
                        y3="1.35187"
                        yFract="0.16666648"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a5"
                        x3="1.35187"
                        xFract="0.12499986"
                        y3="4.05561"
                        yFract="0.49999945"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="4.05561"
                        xFract="0.37499958"
                        y3="4.05561"
                        yFract="0.49999945"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a7"
                        x3="6.75936"
                        xFract="0.62500023"
                        y3="4.05561"
                        yFract="0.49999945"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a8"
                        x3="9.4631"
                        xFract="0.87499995"
                        y3="4.05561"
                        yFract="0.49999945"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a9"
                        x3="1.35187"
                        xFract="0.12499986"
                        y3="6.75936"
                        yFract="0.83333364"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a10"
                        x3="4.05561"
                        xFract="0.37499958"
                        y3="6.75936"
                        yFract="0.83333364"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a11"
                        x3="6.75936"
                        xFract="0.62500023"
                        y3="6.75936"
                        yFract="0.83333364"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a12"
                        x3="9.4631"
                        xFract="0.87499995"
                        y3="6.75936"
                        yFract="0.83333364"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Rh"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.91184"
                        zFract="0.095592"/>
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                        id="a14"
                        x3="2.70374"
                        xFract="0.24999972"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.91184"
                        zFract="0.095592"/>
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                        id="a15"
                        x3="5.40749"
                        xFract="0.50000037"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.91184"
                        zFract="0.095592"/>
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                        id="a16"
                        x3="8.11123"
                        xFract="0.75000009"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.91184"
                        zFract="0.095592"/>
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                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.70374"
                        yFract="0.33333296"
                        z3="1.91184"
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                  <bond atomRefs2="a41 a44" order="S"/>
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                  <bond atomRefs2="a59 a60" order="S"/>
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               <formula concise="C4H8Rh48">
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
