<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        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>
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               <parameter dictRef="cc:programVersion">
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a53" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a45 a49" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a55" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
               </bondArray>
               <formula concise="Ce17O36Pd2">
                  <atomArray count="17 36 2" elementType="Ce O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3170.7904</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/17Ce.36O.2Pd">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;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;54;55/rA:55O1O3OOO1O3O1O4OOOOO1O3O3O1O4O3O4O4O4O3O3O1OO3O3O1O4O3O3O4O4O3O3O1CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCePdPd/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s4s32s34;s2s3s6s8s10s21;s1s2s6s17s18s38;s26s28s34s37;s8s9s10s12s38;s6s7s8s12s13s18s23s38s39s41;s9s11s20s41;s2s14s15s16s17s19s21s33s38s39;s14s17s29s30s39s44;s3s5s11s15s20s21s22s38s43;s8s19s20s21s23s27s38s41s42s44s46;s17s18s19s23s24s30s35s39s42s44s45s47;s14s25s26s29s31s33s40s44s45;s25s29s45s49;s4s19s27s31s32s33s35s37s44s47s48s49;s29s30s31s35s45s48s49s50s51;s20s22s27s32s37s43s46s47;s26s32s33s34s37s40s49s51;s15s22s36s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">440.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</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:libxc">
                  <scalar dataType="xsd:string">F</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:ldaul">
                  <array dataType="xsd:integer" size="3">-1 3 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="3">0.000 4.500 0.000</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="3">0.000 0.000 0.000</array>
               </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 O 08Apr2002|PAW_PBE Ce 23Dec2003|PAW_PBE Pd 04Jan2005</array>
                  <array dictRef="cc:atomType" size="3">O Ce Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">16.000 140.115 106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">6.000 12.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">36 17 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                           x3="-2.00108"
                           xFract="0.31939953"
                           y3="7.76662"
                           yFract="0.76907614"
                           z3="13.92148"
                           zFract="0.60701651"/>
                     <atom elementType="O"
                           id="a27"
                           x3="3.89293"
                           xFract="0.99943575"
                           y3="6.71444"
                           yFract="0.66488583"
                           z3="12.3324"
                           zFract="0.53772806"/>
                     <atom elementType="O"
                           id="a28"
                           x3="-3.90714"
                           xFract="0.1577867"
                           y3="8.89193"
                           yFract="0.88050802"
                           z3="15.3396"
                           zFract="0.66885062"/>
                     <atom elementType="O"
                           id="a29"
                           x3="-1.95395"
                           xFract="0.33149489"
                           y3="7.84785"
                           yFract="0.7771198"
                           z3="9.09276"
                           zFract="0.39647045"/>
                     <atom elementType="O"
                           id="a30"
                           x3="0.00217"
                           xFract="0.50019781"
                           y3="6.7313"
                           yFract="0.66655536"
                           z3="7.50876"
                           zFract="0.3274035"/>
                     <atom elementType="O"
                           id="a31"
                           x3="-0.10225"
                           xFract="0.65659826"
                           y3="9.01806"
                           yFract="0.89299783"
                           z3="10.5864"
                           zFract="0.46159745"/>
                     <atom elementType="O"
                           id="a32"
                           x3="1.99619"
                           xFract="0.819984"
                           y3="7.58341"
                           yFract="0.75093409"
                           z3="13.86423"
                           zFract="0.60452025"/>
                     <atom elementType="O"
                           id="a33"
                           x3="0.07075"
                           xFract="0.50398873"
                           y3="6.66356"
                           yFract="0.65984753"
                           z3="12.24206"
                           zFract="0.53378898"/>
                     <atom elementType="O"
                           id="a34"
                           x3="-0.11816"
                           xFract="0.65677895"
                           y3="9.04805"
                           yFract="0.89596753"
                           z3="15.5870"
                           zFract="0.67963797"/>
                     <atom elementType="O"
                           id="a35"
                           x3="1.95422"
                           xFract="0.83555542"
                           y3="7.86577"
                           yFract="0.7788943"
                           z3="9.08992"
                           zFract="0.39634662"/>
                     <atom elementType="O"
                           id="a36"
                           x3="-1.92142"
                           xFract="0.13862621"
                           y3="5.19457"
                           yFract="0.51438333"
                           z3="15.8827"
                           zFract="0.69253134"/>
                     <atom elementType="Ce"
                           id="a37"
                           x3="1.97139"
                           xFract="0.99291318"
                           y3="9.95482"
                           yFract="0.98575887"
                           z3="14.59651"
                           zFract="0.63644976"/>
                     <atom elementType="Ce"
                           id="a38"
                           x3="2.00217"
                           xFract="0.33727672"
                           y3="1.0735"
                           yFract="0.10630148"
                           z3="11.40819"
                           zFract="0.49742985"/>
                     <atom elementType="Ce"
                           id="a39"
                           x3="-0.0070"
                           xFract="0.16550318"
                           y3="2.24059"
                           yFract="0.22187056"
                           z3="8.29709"
                           zFract="0.36177695"/>
                     <atom elementType="Ce"
                           id="a40"
                           x3="-1.92903"
                           xFract="0.49417197"
                           y3="9.9951"
                           yFract="0.98974753"
                           z3="14.68605"
                           zFract="0.64035396"/>
                     <atom elementType="Ce"
                           id="a41"
                           x3="5.9099"
                           xFract="0.84230183"
                           y3="1.10517"
                           yFract="0.10943755"
                           z3="11.52777"
                           zFract="0.50264388"/>
                     <atom elementType="Ce"
                           id="a42"
                           x3="3.89319"
                           xFract="0.66675625"
                           y3="2.23453"
                           yFract="0.22127048"
                           z3="8.27329"
                           zFract="0.36073921"/>
                     <atom elementType="Ce"
                           id="a43"
                           x3="5.85547"
                           xFract="0.98897284"
                           y3="3.17434"
                           yFract="0.31433354"
                           z3="14.7823"
                           zFract="0.64455074"/>
                     <atom elementType="Ce"
                           id="a44"
                           x3="0.00815"
                           xFract="0.33237103"
                           y3="4.46119"
                           yFract="0.44176164"
                           z3="11.48609"
                           zFract="0.50082651"/>
                     <atom elementType="Ce"
                           id="a45"
                           x3="-1.93334"
                           xFract="0.16780482"
                           y3="5.6081"
                           yFract="0.55533242"
                           z3="8.27517"
                           zFract="0.36082118"/>
                     <atom elementType="Ce"
                           id="a46"
                           x3="2.0279"
                           xFract="0.49098692"
                           y3="3.09861"
                           yFract="0.30683451"
                           z3="14.73292"
                           zFract="0.64239763"/>
                     <atom elementType="Ce"
                           id="a47"
                           x3="3.88003"
                           xFract="0.83446969"
                           y3="4.51555"
                           yFract="0.44714455"
                           z3="11.4202"
                           zFract="0.49795352"/>
                     <atom elementType="Ce"
                           id="a48"
                           x3="1.93233"
                           xFract="0.66521005"
                           y3="5.61002"
                           yFract="0.55552255"
                           z3="8.26089"
                           zFract="0.36019853"/>
                     <atom elementType="Ce"
                           id="a49"
                           x3="-1.88461"
                           xFract="0.34384714"
                           y3="7.89407"
                           yFract="0.78169666"
                           z3="11.44658"
                           zFract="0.49910376"/>
                     <atom elementType="Ce"
                           id="a50"
                           x3="-3.88083"
                           xFract="0.16757298"
                           y3="8.97813"
                           yFract="0.88904383"
                           z3="8.2783"
                           zFract="0.36095766"/>
                     <atom elementType="Ce"
                           id="a51"
                           x3="2.00747"
                           xFract="0.83746868"
                           y3="7.7993"
                           yFract="0.77231222"
                           z3="11.44631"
                           zFract="0.49909199"/>
                     <atom elementType="Ce"
                           id="a52"
                           x3="-0.00619"
                           xFract="0.66662744"
                           y3="8.98672"
                           yFract="0.88989444"
                           z3="8.27647"
                           zFract="0.36087786"/>
                     <atom elementType="Ce"
                           id="a53"
                           x3="3.90023"
                           xFract="0.98895167"
                           y3="6.56063"
                           yFract="0.64965506"
                           z3="14.80649"
                           zFract="0.64560549"/>
                     <atom elementType="Pd"
                           id="a54"
                           x3="0.02498"
                           xFract="0.57503062"
                           y3="7.6994"
                           yFract="0.7624198"
                           z3="14.02682"
                           zFract="0.61160964"/>
                     <atom elementType="Pd"
                           id="a55"
                           x3="0.13727"
                           xFract="0.40739429"
                           y3="5.24772"
                           yFract="0.51964642"
                           z3="15.86938"
                           zFract="0.69195055"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a39" order="S"/>
                     <bond atomRefs2="a2 a44" order="S"/>
                     <bond atomRefs2="a2 a39" order="S"/>
                     <bond atomRefs2="a2 a38" order="S"/>
                     <bond atomRefs2="a3 a46" order="S"/>
                     <bond atomRefs2="a3 a38" order="S"/>
                     <bond atomRefs2="a4 a37" order="S"/>
                     <bond atomRefs2="a4 a51" order="S"/>
                     <bond atomRefs2="a5 a46" order="S"/>
                     <bond atomRefs2="a6 a42" order="S"/>
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                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a47" order="S"/>
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                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a55" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a44" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a39" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a19 a47" order="S"/>
                     <bond atomRefs2="a19 a48" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a20 a47" order="S"/>
                     <bond atomRefs2="a20 a46" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a40" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a51" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a32 a37" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a47" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a48" order="S"/>
                     <bond atomRefs2="a42 a47" order="S"/>
                     <bond atomRefs2="a43 a53" order="S"/>
                     <bond atomRefs2="a43 a46" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a49" order="S"/>
                     <bond atomRefs2="a44 a51" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a49" order="S"/>
                     <bond atomRefs2="a45 a50" order="S"/>
                     <bond atomRefs2="a45 a52" order="S"/>
                     <bond atomRefs2="a45 a48" order="S"/>
                     <bond atomRefs2="a46 a53" order="S"/>
                     <bond atomRefs2="a46 a55" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a51" order="S"/>
                     <bond atomRefs2="a48 a52" order="S"/>
                     <bond atomRefs2="a48 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a52" order="S"/>
                     <bond atomRefs2="a49 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a54" order="S"/>
                  </bondArray>
                  <formula concise="Ce17O36Pd2">
                     <atomArray count="17 36 2" elementType="Ce O Pd"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3170.7904</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/17Ce.36O.2Pd">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;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;54;55/rA:55O1O3OOO1O3O1O4OOOOOO3O3O1O4O3O4O4O4O3O3OOO3O3O1O4O3O3O4O4O3O3O1CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCePdPd/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s4s32s34;s2s3s6s8s10s21;s1s2s6s13s17s18s38;s26s28s34s37;s8s9s10s12s38;s6s7s8s12s18s23s38s39s41;s9s11s20s41;s2s14s15s16s17s19s21s33s38s39;s13s14s17s24s29s30s39s44;s3s5s11s15s20s21s22s38s43;s8s19s20s21s23s27s38s41s42s44;s17s18s19s23s30s35s39s42s44s45s47;s14s25s26s29s31s33s40s44s45;s24s25s29s45s49;s4s19s27s31s32s33s35s37s44s47s48s49;s29s30s31s35s45s48s49s50s51;s20s22s27s32s37s43s46s47;s26s32s33s34s37s40s49s51;s15s22s36s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="55">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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="55">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoefff">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-428.94877235</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-428.94877235</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-428.94877235</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5162</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1050599E+01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.660900319572072</scalar>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;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;54;55/rA:55O1O3OOO1O3O1O4OOOOOO3O3O1O4O3O4O4O4O3O3OOO3O3O1O4O3O3O4O4O3O3O1CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCePdPd/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s4s32s34;s2s3s6s8s10s21;s1s2s6s13s17s18s38;s26s28s34s37;s8s9s10s12s38;s6s7s8s12s18s23s38s39s41;s9s11s20s41;s2s14s15s16s17s19s21s33s38s39;s13s14s17s24s29s30s39s44;s3s5s11s15s20s21s22s38s43;s8s19s20s21s23s27s38s41s42s44;s17s18s19s23s30s35s39s42s44s45s47;s14s25s26s29s31s33s40s44s45;s24s25s29s45s49;s4s19s27s31s32s33s35s37s44s47s48s49;s29s30s31s35s45s48s49s50s51;s20s22s27s32s37s43s46s47;s26s32s33s34s37s40s49s51;s15s22s36s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
