<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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 Mar 19 2018 16:46:10) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.89</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.89</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.99719645"
                        y3="0.03391004"
                        yFract="0.00429785"
                        z3="7.82755"
                        zFract="0.3913775"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="3.94365002"
                        xFract="0.4998289"
                        y3="0.01980998"
                        yFract="0.00251077"
                        z3="7.84387"
                        zFract="0.3921935"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="7.86715001"
                        xFract="0.99710393"
                        y3="3.95026003"
                        yFract="0.50066667"
                        z3="7.82757"
                        zFract="0.3913785"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="3.89858999"
                        xFract="0.49411787"
                        y3="4.01972998"
                        yFract="0.50947148"
                        z3="8.07476"
                        zFract="0.403738"/>
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                        id="a5"
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                        xFract="0.24992902"
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                        z3="7.83905"
                        zFract="0.3919525"/>
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                        x3="5.87449997"
                        xFract="0.74455006"
                        y3="2.02114004"
                        yFract="0.25616477"
                        z3="7.84127"
                        zFract="0.3920635"/>
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                        xFract="0.24568441"
                        y3="5.93683003"
                        yFract="0.75244994"
                        z3="7.85665"
                        zFract="0.3928325"/>
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                        xFract="0.74848669"
                        y3="5.92801997"
                        yFract="0.75133333"
                        z3="7.84255"
                        zFract="0.3921275"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="7.87605001"
                        xFract="0.99823194"
                        y3="1.99486996"
                        yFract="0.25283523"
                        z3="5.89063"
                        zFract="0.2945315"/>
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                        id="a10"
                        x3="3.92905999"
                        xFract="0.49797972"
                        y3="2.01419999"
                        yFract="0.25528517"
                        z3="5.91895"
                        zFract="0.2959475"/>
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                        x3="7.87607999"
                        xFract="0.99823574"
                        y3="5.92843002"
                        yFract="0.7513853"
                        z3="5.88577"
                        zFract="0.2942885"/>
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                        xFract="0.49783523"
                        y3="5.91943999"
                        yFract="0.75024588"
                        z3="5.91271"
                        zFract="0.2956355"/>
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                        id="a13"
                        x3="1.96885001"
                        xFract="0.24953739"
                        y3="0.01140002"
                        yFract="0.00144487"
                        z3="5.89376"
                        zFract="0.294688"/>
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                        id="a14"
                        x3="5.89702001"
                        xFract="0.74740431"
                        y3="0.01874001"
                        yFract="0.00237516"
                        z3="5.89343"
                        zFract="0.2946715"/>
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                        x3="1.97375001"
                        xFract="0.25015843"
                        y3="3.96286998"
                        yFract="0.50226489"
                        z3="5.9043"
                        zFract="0.295215"/>
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                        x3="5.87744997"
                        xFract="0.74492395"
                        y3="3.96690004"
                        yFract="0.50277567"
                        z3="5.91272"
                        zFract="0.295636"/>
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                        id="a17"
                        x3="7.88143004"
                        xFract="0.99891382"
                        y3="0.01178001"
                        yFract="0.00149303"
                        z3="3.94289"
                        zFract="0.1971445"/>
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                        id="a18"
                        x3="3.94022"
                        xFract="0.49939417"
                        y3="0.00846999"
                        yFract="0.00107351"
                        z3="3.93075"
                        zFract="0.1965375"/>
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                        id="a19"
                        x3="7.88259003"
                        xFract="0.99906084"
                        y3="3.95130001"
                        yFract="0.50079848"
                        z3="3.92817"
                        zFract="0.1964085"/>
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                        id="a20"
                        x3="3.93727001"
                        xFract="0.49902028"
                        y3="3.95464"
                        yFract="0.5012218"
                        z3="3.93483"
                        zFract="0.1967415"/>
                  <atom elementType="Pd"
                        id="a21"
                        x3="1.97413"
                        xFract="0.25020659"
                        y3="1.98258003"
                        yFract="0.25127757"
                        z3="3.93726"
                        zFract="0.196863"/>
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                        id="a22"
                        x3="5.90146002"
                        xFract="0.74796705"
                        y3="1.98887001"
                        yFract="0.25207478"
                        z3="3.93952"
                        zFract="0.196976"/>
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                        id="a23"
                        x3="1.97080002"
                        xFract="0.24978454"
                        y3="5.92232"
                        yFract="0.7506109"
                        z3="3.93415"
                        zFract="0.1967075"/>
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                        id="a24"
                        x3="5.90477998"
                        xFract="0.74838783"
                        y3="5.92097002"
                        yFract="0.7504398"
                        z3="3.93536"
                        zFract="0.196768"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.9725"
                        yFract="0.2500"
                        z3="1.9725"
                        zFract="0.098625"/>
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                        id="a26"
                        x3="3.9450"
                        xFract="0.5000"
                        y3="1.9725"
                        yFract="0.2500"
                        z3="1.9725"
                        zFract="0.098625"/>
                  <atom elementType="Pd"
                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.9175"
                        yFract="0.7500"
                        z3="1.9725"
                        zFract="0.098625"/>
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                        id="a28"
                        x3="3.9450"
                        xFract="0.5000"
                        y3="5.9175"
                        yFract="0.7500"
                        z3="1.9725"
                        zFract="0.098625"/>
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                        id="a29"
                        x3="1.9725"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9725"
                        zFract="0.098625"/>
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                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9725"
                        zFract="0.098625"/>
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                        xFract="0.2500"
                        y3="3.9450"
                        yFract="0.5000"
                        z3="1.9725"
                        zFract="0.098625"/>
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                        xFract="0.7500"
                        y3="3.9450"
                        yFract="0.5000"
                        z3="1.9725"
                        zFract="0.098625"/>
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
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                        zFract="0.0000"/>
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                        y3="3.9450"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="3.9450"
                        yFract="0.5000"
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                        xFract="0.2500"
                        y3="1.9725"
                        yFract="0.2500"
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                        zFract="0.0000"/>
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                        y3="1.9725"
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                        y3="5.9175"
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                        zFract="0.0000"/>
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                        xFract="0.7500"
                        y3="5.9175"
                        yFract="0.7500"
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                        zFract="0.0000"/>
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                        zFract="0.5294565"/>
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                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a50" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a52" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
               </bondArray>
               <formula concise="C 4 H 10 Pd 40">
                  <atomArray count="4 10 40" elementType="C H Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4304.842800000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8.40Pd.2H/c1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,44,41,43;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;53;54/E:(1,2)(3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.3,2.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:54PdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdCCCC3HHHHHHHHH0H0/rB:;;;s2s4;s1s2s3s4;s4;s3s4;s1s3s6;s2s5s6;s3s8;s4s7s8;s2s5s10;s1s2s6s9s10;s4s5s7s10s12;s3s6s8s9s10s11s12;s9s14;s10s13s14;s9s11s16;s10s12s15s16;s10s13s15s18s20;s9s10s14s16s17s18s19s20;s12s15s20;s11s12s16s19s20;s21;s18s20s21s22;s23;s20s23s24;s18s21s25s26;s17s18s22s26;s20s21s23s25s26s27s28;s19s20s22s24s26s28;s25s29;s26s29s30;s25s27s31;s26s28s31s32;s25s26s29s31s33s34s35s36;s26s30s32s34s36;s27s28s31s35s36;s28s32s36;;s4s41;s41;s43;s41;s41;s42;s42;s43;s43;s44;s44;;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</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">426.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</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">--</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:lvdw">
                  <scalar>true</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 Pd 04Jan2005|PAW_PBE Pd 04Jan2005|^PAW_PBE C_h 06Feb2004|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Pd Pd C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">106.420 106.420 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 10.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">8 32 4 10</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.890000000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 7.890000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 20.000000000</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3328">-13.1408 -11.1653 -8.6851 -7.3970 -4.7101 -3.9852 -3.8564 -3.5413 -3.2522 -2.9100 -2.7027 -2.4095 -2.3347 -2.3266 -2.2878 -2.2734 -2.2670 -2.2448 -2.2335 -2.1473 -2.0723 -2.0603 -1.9284 -1.9179 -1.9150 -1.9015 -1.8157 -1.7921 -1.7549 -1.6585 -1.6145 -1.5892 -1.5647 -1.5087 -1.4655 -1.4167 -1.3855 -1.3571 -1.3561 -1.3424 -1.3315 -1.3114 -1.2874 -1.2579 -1.2460 -1.2411 -1.2294 -1.2112 -1.2062 -1.2034 -1.1946 -1.1829 -1.1285 -1.0771 -1.0181 -0.9328 -0.9259 -0.9142 -0.8950 -0.8723 -0.8675 -0.8629 -0.8517 -0.8396 -0.8334 -0.8315 -0.8286 -0.7579 -0.6727 -0.6610 -0.6391 -0.6266 -0.6182 -0.6134 -0.6055 -0.5965 -0.5894 -0.5857 -0.5831 -0.5755 -0.5576 -0.4581 -0.4141 -0.3890 -0.3700 -0.3693 -0.2908 -0.2763 -0.2518 -0.2453 -0.2175 -0.2063 -0.1808 -0.1298 -0.1253 -0.1137 -0.0988 -0.0865 -0.0838 -0.0754 -0.0740 -0.0530 -0.0410 -0.0356 -0.0290 -0.0062 0.0050 0.0103 0.0250 0.1982 0.2119 0.2413 0.2460 0.3150 0.3923 0.4616 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                  </module>

               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             units="nonsi:electronvolt">-270.32815414</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-270.17224249</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-270.27618359</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:deltaEnergy"
                             units="nonsi:electronvolt">0.4592049E-04</scalar>
                     <scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">2.4910</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.89</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.89</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="7.88286"
                        xFract="0.99909506"
                        y3="0.02323"
                        yFract="0.00294423"
                        z3="7.82887"
                        zFract="0.3914435"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="3.93682"
                        xFract="0.49896324"
                        y3="0.01883"
                        yFract="0.00238657"
                        z3="7.87624"
                        zFract="0.393812"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="7.8737"
                        xFract="0.99793409"
                        y3="3.96296"
                        yFract="0.5022763"
                        z3="7.82275"
                        zFract="0.3911375"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="3.91327"
                        xFract="0.49597845"
                        y3="4.0037"
                        yFract="0.5074398"
                        z3="8.00217"
                        zFract="0.4001085"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="1.96392"
                        xFract="0.24891255"
                        y3="2.00842"
                        yFract="0.2545526"
                        z3="7.83862"
                        zFract="0.391931"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="5.90283"
                        xFract="0.74814068"
                        y3="2.02468"
                        yFract="0.25661343"
                        z3="7.87823"
                        zFract="0.3939115"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="1.94992"
                        xFract="0.24713815"
                        y3="5.93414"
                        yFract="0.752109"
                        z3="7.82385"
                        zFract="0.3911925"/>
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                        id="a8"
                        x3="5.91043"
                        xFract="0.74910393"
                        y3="5.92399"
                        yFract="0.75082256"
                        z3="7.8403"
                        zFract="0.392015"/>
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                        id="a9"
                        x3="7.87758"
                        xFract="0.99842586"
                        y3="1.99265"
                        yFract="0.25255387"
                        z3="5.89154"
                        zFract="0.294577"/>
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                        id="a10"
                        x3="3.93517"
                        xFract="0.49875412"
                        y3="2.00367"
                        yFract="0.25395057"
                        z3="5.91282"
                        zFract="0.295641"/>
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                        id="a11"
                        x3="7.8760"
                        xFract="0.9982256"
                        y3="5.92955"
                        yFract="0.75152725"
                        z3="5.87387"
                        zFract="0.2936935"/>
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                        id="a12"
                        x3="3.93509"
                        xFract="0.49874398"
                        y3="5.92427"
                        yFract="0.75085805"
                        z3="5.90116"
                        zFract="0.295058"/>
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                        id="a13"
                        x3="1.96911"
                        xFract="0.24957034"
                        y3="0.01835"
                        yFract="0.00232573"
                        z3="5.88855"
                        zFract="0.2944275"/>
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                        id="a14"
                        x3="5.90397"
                        xFract="0.74828517"
                        y3="0.01717"
                        yFract="0.00217617"
                        z3="5.8973"
                        zFract="0.294865"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="1.97312"
                        xFract="0.25007858"
                        y3="3.9584"
                        yFract="0.50169835"
                        z3="5.88637"
                        zFract="0.2943185"/>
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                        id="a16"
                        x3="5.88357"
                        xFract="0.74569962"
                        y3="3.96492"
                        yFract="0.50252471"
                        z3="5.90624"
                        zFract="0.295312"/>
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                        id="a17"
                        x3="7.8773"
                        xFract="0.99839037"
                        y3="0.01341"
                        yFract="0.00169962"
                        z3="3.93429"
                        zFract="0.1967145"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="3.94373"
                        xFract="0.49983904"
                        y3="0.01203"
                        yFract="0.00152471"
                        z3="3.93028"
                        zFract="0.196514"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="7.88072"
                        xFract="0.99882383"
                        y3="3.94774"
                        yFract="0.50034728"
                        z3="3.92695"
                        zFract="0.1963475"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="3.94243"
                        xFract="0.49967427"
                        y3="3.94652"
                        yFract="0.50019265"
                        z3="3.92742"
                        zFract="0.196371"/>
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                        id="a21"
                        x3="1.97723"
                        xFract="0.25059949"
                        y3="1.98003"
                        yFract="0.25095437"
                        z3="3.92843"
                        zFract="0.1964215"/>
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                        id="a22"
                        x3="5.90464"
                        xFract="0.74837009"
                        y3="1.98516"
                        yFract="0.25160456"
                        z3="3.93991"
                        zFract="0.1969955"/>
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                        id="a23"
                        x3="1.97404"
                        xFract="0.25019518"
                        y3="5.92634"
                        yFract="0.75112041"
                        z3="3.93353"
                        zFract="0.1966765"/>
                  <atom elementType="Pd"
                        id="a24"
                        x3="5.90418"
                        xFract="0.74831179"
                        y3="5.92704"
                        yFract="0.75120913"
                        z3="3.92811"
                        zFract="0.1964055"/>
                  <atom elementType="Pd"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.9725"
                        yFract="0.2500"
                        z3="1.9725"
                        zFract="0.098625"/>
                  <atom elementType="Pd"
                        id="a26"
                        x3="3.9450"
                        xFract="0.5000"
                        y3="1.9725"
                        yFract="0.2500"
                        z3="1.9725"
                        zFract="0.098625"/>
                  <atom elementType="Pd"
                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.9175"
                        yFract="0.7500"
                        z3="1.9725"
                        zFract="0.098625"/>
                  <atom elementType="Pd"
                        id="a28"
                        x3="3.9450"
                        xFract="0.5000"
                        y3="5.9175"
                        yFract="0.7500"
                        z3="1.9725"
                        zFract="0.098625"/>
                  <atom elementType="Pd"
                        id="a29"
                        x3="1.9725"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9725"
                        zFract="0.098625"/>
                  <atom elementType="Pd"
                        id="a30"
                        x3="5.9175"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.9725"
                        zFract="0.098625"/>
                  <atom elementType="Pd"
                        id="a31"
                        x3="1.9725"
                        xFract="0.2500"
                        y3="3.9450"
                        yFract="0.5000"
                        z3="1.9725"
                        zFract="0.098625"/>
                  <atom elementType="Pd"
                        id="a32"
                        x3="5.9175"
                        xFract="0.7500"
                        y3="3.9450"
                        yFract="0.5000"
                        z3="1.9725"
                        zFract="0.098625"/>
                  <atom elementType="Pd"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a34"
                        x3="3.9450"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.9450"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a36"
                        x3="3.9450"
                        xFract="0.5000"
                        y3="3.9450"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a37"
                        x3="1.9725"
                        xFract="0.2500"
                        y3="1.9725"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a38"
                        x3="5.9175"
                        xFract="0.7500"
                        y3="1.9725"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a39"
                        x3="1.9725"
                        xFract="0.2500"
                        y3="5.9175"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a40"
                        x3="5.9175"
                        xFract="0.7500"
                        y3="5.9175"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="C"
                        id="a41"
                        x3="2.63363"
                        xFract="0.33379341"
                        y3="5.03363"
                        yFract="0.63797592"
                        z3="10.58671"
                        zFract="0.5293355"/>
                  <atom elementType="C"
                        id="a42"
                        x3="3.53065"
                        xFract="0.44748416"
                        y3="3.94704"
                        yFract="0.50025856"
                        z3="10.02299"
                        zFract="0.5011495"/>
                  <atom elementType="C"
                        id="a43"
                        x3="3.27976"
                        xFract="0.41568568"
                        y3="6.40552"
                        yFract="0.81185298"
                        z3="10.83057"
                        zFract="0.5415285"/>
                  <atom elementType="C"
                        id="a44"
                        x3="2.25019"
                        xFract="0.28519518"
                        y3="7.47443"
                        yFract="0.94732953"
                        z3="11.22493"
                        zFract="0.5612465"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.20915"
                        xFract="0.27999366"
                        y3="4.66035"
                        yFract="0.5906654"
                        z3="11.55301"
                        zFract="0.5776505"/>
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                        id="a46"
                        x3="1.71566"
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                        y3="5.16018"
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                        x3="4.55903"
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                        y3="3.96196"
                        yFract="0.50214956"
                        z3="10.44146"
                        zFract="0.522073"/>
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                        id="a48"
                        x3="3.08557"
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                        y3="2.93276"
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                        z3="10.13267"
                        zFract="0.5066335"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.06574"
                        xFract="0.51530292"
                        y3="6.31047"
                        yFract="0.79980608"
                        z3="11.61219"
                        zFract="0.5806095"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.81556"
                        xFract="0.48359442"
                        y3="6.7251"
                        yFract="0.85235741"
                        z3="9.89609"
                        zFract="0.4948045"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.6806"
                        xFract="0.2130038"
                        y3="7.16688"
                        yFract="0.90834981"
                        z3="12.12773"
                        zFract="0.6063865"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.52073"
                        xFract="0.19274144"
                        y3="7.62736"
                        yFract="0.96671229"
                        z3="10.39603"
                        zFract="0.5198015"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.73245"
                        xFract="0.34631812"
                        y3="0.56069"
                        yFract="0.07106337"
                        z3="11.43567"
                        zFract="0.5717835"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.86669"
                        xFract="0.61681749"
                        y3="1.07547"
                        yFract="0.13630798"
                        z3="8.84369"
                        zFract="0.4421845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a54" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a50" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a52" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
               </bondArray>
               <formula concise="C 4 H 10 Pd 40">
                  <atomArray count="4 10 40" elementType="C H Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4304.842800000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8.40Pd.2H/c1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,44,41,43;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;53;54/E:(1,2)(3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.3,2.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:54PdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdCCCC3HHHHHHHHH0H2/rB:;;;s2s4;s1s2s3s4;s4;s3s4;s1s3s6;s2s4s5s6;s3s8;s4s7s8;s2s5s10;s1s2s6s9s10;s4s5s7s10s12;s3s4s6s8s9s10s11s12;s9s14;s10s13s14;s9s11s16;s10s12s15s16;s10s13s15s18s20;s9s10s14s16s17s18s19s20;s12s15s20;s11s12s16s19s20;s21;s18s20s21s22;s23;s20s23s24;s18s21s25s26;s17s18s22s26;s20s21s23s25s26s27s28;s19s20s22s24s26s28;s25s29;s26s29s30;s25s27s31;s26s28s31s32;s25s26s29s31s33s34s35s36;s26s30s32s34s36;s27s28s31s35s36;s28s32s36;;s4s41;s41;s43;s41;s41;s42;s42;s43;s43;s44;s44;;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
