<?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">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 23 2023 13:30:57) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ce"
                        id="a1"
                        x3="-0.00000004"
                        xFract="0.33333334"
                        y3="4.45462372"
                        yFract="0.66666669"
                        z3="0.80106953"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a2"
                        x3="1.92890863"
                        xFract="0.33333334"
                        y3="1.11365591"
                        yFract="0.16666667"
                        z3="0.80106953"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a3"
                        x3="5.78672557"
                        xFract="0.83333331"
                        y3="1.11365591"
                        yFract="0.16666667"
                        z3="0.80106953"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a4"
                        x3="3.8578169"
                        xFract="0.83333331"
                        y3="4.45462372"
                        yFract="0.66666669"
                        z3="0.80106953"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a5"
                        x3="3.85781656"
                        xFract="0.99999932"
                        y3="6.68192733"
                        yFract="0.9999988"
                        z3="3.93965214"
                        zFract="0.17110598"/>
                  <atom elementType="Ce"
                        id="a6"
                        x3="5.78672194"
                        xFract="0.99999953"
                        y3="3.34096801"
                        yFract="0.50000005"
                        z3="3.93965145"
                        zFract="0.17110595"/>
                  <atom elementType="Ce"
                        id="a7"
                        x3="1.92891441"
                        xFract="0.50000087"
                        y3="3.34096921"
                        yFract="0.50000023"
                        z3="3.93965329"
                        zFract="0.17110603"/>
                  <atom elementType="Ce"
                        id="a8"
                        x3="0.00000166"
                        xFract="0.50000007"
                        y3="6.68193341"
                        yFract="0.99999971"
                        z3="3.93966043"
                        zFract="0.17110634"/>
                  <atom elementType="Ce"
                        id="a9"
                        x3="3.85782489"
                        xFract="0.66666691"
                        y3="2.22730167"
                        yFract="0.33333182"
                        z3="7.10555785"
                        zFract="0.3086068"/>
                  <atom elementType="Ce"
                        id="a10"
                        x3="1.92891642"
                        xFract="0.66666766"
                        y3="5.56827917"
                        yFract="0.83333329"
                        z3="7.10555877"
                        zFract="0.30860684"/>
                  <atom elementType="Ce"
                        id="a11"
                        x3="-1.92889512"
                        xFract="0.16666842"
                        y3="5.56827957"
                        yFract="0.83333335"
                        z3="7.10555739"
                        zFract="0.30860678"/>
                  <atom elementType="Ce"
                        id="a12"
                        x3="0.0000086"
                        xFract="0.1666678"
                        y3="2.22731203"
                        yFract="0.33333337"
                        z3="7.10555739"
                        zFract="0.30860678"/>
                  <atom elementType="Ce"
                        id="a13"
                        x3="-0.00001856"
                        xFract="0.33333278"
                        y3="4.45464831"
                        yFract="0.66667037"
                        z3="10.24680487"
                        zFract="0.44503665"/>
                  <atom elementType="Ce"
                        id="a14"
                        x3="1.9288947"
                        xFract="0.3333321"
                        y3="1.11366346"
                        yFract="0.1666678"
                        z3="10.24680211"
                        zFract="0.44503653"/>
                  <atom elementType="Ce"
                        id="a15"
                        x3="5.78669602"
                        xFract="0.83332995"
                        y3="1.11366219"
                        yFract="0.16666761"
                        z3="10.24680556"
                        zFract="0.44503668"/>
                  <atom elementType="Ce"
                        id="a16"
                        x3="3.85779677"
                        xFract="0.8333314"
                        y3="4.45463308"
                        yFract="0.66666809"
                        z3="10.24680165"
                        zFract="0.44503651"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.85781717"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.58854301"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.92890886"
                        xFract="0.66666669"
                        y3="5.5682793"
                        yFract="0.83333331"
                        z3="0.01359581"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.92890859"
                        xFract="0.5000"
                        y3="3.34096767"
                        yFract="0.5000"
                        z3="1.58854301"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a20"
                        x3="3.85781733"
                        xFract="0.66666669"
                        y3="2.22731183"
                        yFract="0.33333334"
                        z3="0.01359581"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-1.92890859"
                        xFract="0.0000"
                        y3="3.34096767"
                        yFract="0.5000"
                        z3="1.58854301"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-0.00000008"
                        xFract="0.16666666"
                        y3="2.22731183"
                        yFract="0.33333334"
                        z3="0.01359581"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.58854301"
                        zFract="0.0689932"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-1.92890847"
                        xFract="0.16666667"
                        y3="5.5682793"
                        yFract="0.83333331"
                        z3="0.01359581"
                        zFract="0.00059049"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.00001069"
                        xFract="0.16666746"
                        y3="2.22730388"
                        yFract="0.33333215"
                        z3="4.73118486"
                        zFract="0.20548363"/>
                  <atom elementType="O"
                        id="a26"
                        x3="1.92904419"
                        xFract="0.33334493"
                        y3="1.113576"
                        yFract="0.16665471"
                        z3="3.13653204"
                        zFract="0.13622507"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-1.92889508"
                        xFract="0.16666802"
                        y3="5.56827416"
                        yFract="0.83333254"
                        z3="4.73118256"
                        zFract="0.20548353"/>
                  <atom elementType="O"
                        id="a28"
                        x3="0.00007403"
                        xFract="0.33334164"
                        y3="4.45460635"
                        yFract="0.66666409"
                        z3="3.13656681"
                        zFract="0.13622658"/>
                  <atom elementType="O"
                        id="a29"
                        x3="1.92891565"
                        xFract="0.66666718"
                        y3="5.56827409"
                        yFract="0.83333253"
                        z3="4.73118072"
                        zFract="0.20548345"/>
                  <atom elementType="O"
                        id="a30"
                        x3="3.85795262"
                        xFract="0.83334496"
                        y3="4.45454434"
                        yFract="0.66665481"
                        z3="3.13653273"
                        zFract="0.1362251"/>
                  <atom elementType="O"
                        id="a31"
                        x3="3.85782801"
                        xFract="0.66666731"
                        y3="2.2273016"
                        yFract="0.33333181"
                        z3="4.73118164"
                        zFract="0.20548349"/>
                  <atom elementType="O"
                        id="a32"
                        x3="5.7868602"
                        xFract="0.83334483"
                        y3="1.11357667"
                        yFract="0.16665481"
                        z3="3.13653089"
                        zFract="0.13622502"/>
                  <atom elementType="O"
                        id="a33"
                        x3="3.85781474"
                        xFract="0.83333312"
                        y3="4.45462493"
                        yFract="0.66666687"
                        z3="7.91339086"
                        zFract="0.3436924"/>
                  <atom elementType="O"
                        id="a34"
                        x3="-1.92889836"
                        xFract="0.00000112"
                        y3="3.34096494"
                        yFract="0.49999959"
                        z3="6.31610609"
                        zFract="0.27431953"/>
                  <atom elementType="O"
                        id="a35"
                        x3="5.78673139"
                        xFract="0.83333497"
                        y3="1.11366801"
                        yFract="0.16666848"
                        z3="7.91338695"
                        zFract="0.34369223"/>
                  <atom elementType="O"
                        id="a36"
                        x3="-3.85780988"
                        xFract="0.00000006"
                        y3="6.68192352"
                        yFract="0.99999823"
                        z3="6.31610563"
                        zFract="0.27431951"/>
                  <atom elementType="O"
                        id="a37"
                        x3="1.9288866"
                        xFract="0.33333122"
                        y3="1.11366574"
                        yFract="0.16666814"
                        z3="7.91337866"
                        zFract="0.34369187"/>
                  <atom elementType="O"
                        id="a38"
                        x3="0.00001123"
                        xFract="0.5000013"
                        y3="6.68193328"
                        yFract="0.99999969"
                        z3="6.31612152"
                        zFract="0.2743202"/>
                  <atom elementType="O"
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                        x3="-0.00000617"
                        xFract="0.33333225"
                        y3="4.45461978"
                        yFract="0.6666661"
                        z3="7.91338372"
                        zFract="0.34369209"/>
                  <atom elementType="O"
                        id="a40"
                        x3="1.92892232"
                        xFract="0.50000176"
                        y3="3.34096741"
                        yFract="0.49999996"
                        z3="6.31610586"
                        zFract="0.27431952"/>
                  <atom elementType="O"
                        id="a41"
                        x3="3.85780444"
                        xFract="0.49999875"
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                        yFract="0.83334229"
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                        xFract="0.49999946"
                        y3="3.34097609"
                        yFract="0.50000126"
                        z3="11.0316715"
                        zFract="0.47912478"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.85770811"
                        xFract="0.66665664"
                        y3="2.22736669"
                        yFract="0.33334155"
                        z3="9.44635632"
                        zFract="0.41027177"/>
                  <atom elementType="O"
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                        x3="5.78670743"
                        xFract="0.99999826"
                        y3="3.34097616"
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                        zFract="0.47912473"/>
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                        id="a46"
                        x3="-0.00010416"
                        xFract="0.16665811"
                        y3="2.22737785"
                        yFract="0.33334322"
                        z3="9.44637382"
                        zFract="0.41027253"/>
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                        zFract="0.47912478"/>
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                        x3="-1.92901282"
                        xFract="0.16665786"
                        y3="5.56834231"
                        yFract="0.83334274"
                        z3="9.44635563"
                        zFract="0.41027174"/>
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
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                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a44" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
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                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
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                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
               </bondArray>
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                  <atomArray count="16 32" elementType="Ce O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2753.836800000005</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
               </crystal>
               <atomArray>
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                        x3="-0.0000"
                        xFract="0.33333334"
                        y3="4.4546237"
                        yFract="0.66666669"
                        z3="0.80106946"
                        zFract="0.03479185"/>
                  <atom elementType="Ce"
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                        yFract="0.16666667"
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                        zFract="0.03479185"/>
                  <atom elementType="Ce"
                        id="a4"
                        x3="3.85781694"
                        xFract="0.83333331"
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                        yFract="0.66666669"
                        z3="0.80106946"
                        zFract="0.03479185"/>
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                        xFract="0.99999932"
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                        yFract="0.9999988"
                        z3="3.93965214"
                        zFract="0.17110598"/>
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                        yFract="0.50000005"
                        z3="3.9396514"
                        zFract="0.17110595"/>
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                        yFract="0.50000023"
                        z3="3.93965338"
                        zFract="0.17110603"/>
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                        yFract="0.99999971"
                        z3="3.93966045"
                        zFract="0.17110634"/>
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                        y3="2.22730166"
                        yFract="0.33333182"
                        z3="7.10555773"
                        zFract="0.30860679"/>
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                        xFract="0.66666766"
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                        yFract="0.83333329"
                        z3="7.10555886"
                        zFract="0.30860684"/>
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                        x3="-1.92889509"
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                        yFract="0.83333335"
                        z3="7.1055573"
                        zFract="0.30860678"/>
                  <atom elementType="Ce"
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                        yFract="0.33333337"
                        z3="7.10555732"
                        zFract="0.30860678"/>
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                        yFract="0.66667037"
                        z3="10.24680478"
                        zFract="0.44503665"/>
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                        xFract="0.3333321"
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                        yFract="0.1666678"
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                        zFract="0.44503653"/>
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                        y3="1.11366217"
                        yFract="0.16666761"
                        z3="10.24680558"
                        zFract="0.44503668"/>
                  <atom elementType="Ce"
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                        x3="3.85779673"
                        xFract="0.8333314"
                        y3="4.45463308"
                        yFract="0.66666809"
                        z3="10.24680155"
                        zFract="0.44503651"/>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.58854303"
                        zFract="0.0689932"/>
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                        yFract="0.83333331"
                        z3="0.01359591"
                        zFract="0.00059049"/>
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                        y3="3.34096767"
                        yFract="0.5000"
                        z3="1.58854303"
                        zFract="0.0689932"/>
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                        yFract="0.33333334"
                        z3="0.01359591"
                        zFract="0.00059049"/>
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                        z3="1.58854303"
                        zFract="0.0689932"/>
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                        zFract="0.00059049"/>
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                        zFract="0.20548353"/>
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                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
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                  <bond atomRefs2="a5 a30" order="S"/>
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                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
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                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
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                  <atomArray count="16 32" elementType="Ce O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2753.836800000005</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">384.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
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               <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>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Ce_h 03Mar2005|PAW_PBE O 08Apr2002</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="2">12.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 32</array>
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                           xFract="0.8333303"
                           y3="1.11366"
                           yFract="0.16666728"
                           z3="10.24681"
                           zFract="0.44503687"/>
                     <atom elementType="Ce"
                           id="a16"
                           x3="3.8578"
                           xFract="0.83333159"
                           y3="4.45463"
                           yFract="0.66666763"
                           z3="10.2468"
                           zFract="0.44503644"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.85782"
                           xFract="0.50000037"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a18"
                           x3="1.92891"
                           xFract="0.66666689"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a19"
                           x3="1.92891"
                           xFract="0.50000036"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a20"
                           x3="3.85782"
                           xFract="0.6666669"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a21"
                           x3="-1.92891"
                           xFract="-0.00000001"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a22"
                           x3="-0.0000"
                           xFract="0.16666653"
                           y3="2.22731"
                           yFract="0.33333307"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.58854"
                           zFract="0.06899307"/>
                     <atom elementType="O"
                           id="a24"
                           x3="-1.92891"
                           xFract="0.16666652"
                           y3="5.56828"
                           yFract="0.83333341"
                           z3="0.0136"
                           zFract="0.00059067"/>
                     <atom elementType="O"
                           id="a25"
                           x3="0.00001"
                           xFract="0.16666708"
                           y3="2.2273"
                           yFract="0.33333157"
                           z3="4.73118"
                           zFract="0.20548342"/>
                     <atom elementType="O"
                           id="a26"
                           x3="1.92904"
                           xFract="0.33334469"
                           y3="1.11358"
                           yFract="0.16665531"
                           z3="3.13653"
                           zFract="0.13622498"/>
                     <atom elementType="O"
                           id="a27"
                           x3="-1.9289"
                           xFract="0.16666707"
                           y3="5.56827"
                           yFract="0.83333192"
                           z3="4.73118"
                           zFract="0.20548342"/>
                     <atom elementType="O"
                           id="a28"
                           x3="0.00007"
                           xFract="0.33334139"
                           y3="4.45461"
                           yFract="0.66666464"
                           z3="3.13657"
                           zFract="0.13622672"/>
                     <atom elementType="O"
                           id="a29"
                           x3="1.92892"
                           xFract="0.66666744"
                           y3="5.56827"
                           yFract="0.83333192"
                           z3="4.73118"
                           zFract="0.20548342"/>
                     <atom elementType="O"
                           id="a30"
                           x3="3.85795"
                           xFract="0.8333443"
                           y3="4.45454"
                           yFract="0.66665416"
                           z3="3.13653"
                           zFract="0.13622498"/>
                     <atom elementType="O"
                           id="a31"
                           x3="3.85783"
                           xFract="0.66666745"
                           y3="2.2273"
                           yFract="0.33333157"
                           z3="4.73118"
                           zFract="0.20548342"/>
                     <atom elementType="O"
                           id="a32"
                           x3="5.78686"
                           xFract="0.83334505"
                           y3="1.11358"
                           yFract="0.16665531"
                           z3="3.13653"
                           zFract="0.13622498"/>
                     <atom elementType="O"
                           id="a33"
                           x3="3.85781"
                           xFract="0.83333214"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="7.91339"
                           zFract="0.34369236"/>
                     <atom elementType="O"
                           id="a34"
                           x3="-1.9289"
                           xFract="0.00000054"
                           y3="3.34096"
                           yFract="0.49999885"
                           z3="6.31611"
                           zFract="0.2743197"/>
                     <atom elementType="O"
                           id="a35"
                           x3="5.78673"
                           xFract="0.83333494"
                           y3="1.11367"
                           yFract="0.16666878"
                           z3="7.91339"
                           zFract="0.34369236"/>
                     <atom elementType="O"
                           id="a36"
                           x3="-3.85781"
                           xFract="-0.00000022"
                           y3="6.68192"
                           yFract="0.9999977"
                           z3="6.31611"
                           zFract="0.2743197"/>
                     <atom elementType="O"
                           id="a37"
                           x3="1.92889"
                           xFract="0.33333198"
                           y3="1.11367"
                           yFract="0.16666878"
                           z3="7.91338"
                           zFract="0.34369193"/>
                     <atom elementType="O"
                           id="a38"
                           x3="0.00001"
                           xFract="0.5000009"
                           y3="6.68193"
                           yFract="0.9999992"
                           z3="6.31612"
                           zFract="0.27432013"/>
                     <atom elementType="O"
                           id="a39"
                           x3="-0.00001"
                           xFract="0.33333177"
                           y3="4.45462"
                           yFract="0.66666613"
                           z3="7.91338"
                           zFract="0.34369193"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.92892"
                           xFract="0.50000165"
                           y3="3.34097"
                           yFract="0.50000035"
                           z3="6.31611"
                           zFract="0.2743197"/>
                     <atom elementType="O"
                           id="a41"
                           x3="3.8578"
                           xFract="0.49999852"
                           y3="0.00001"
                           yFract="0.0000015"
                           z3="11.03167"
                           zFract="0.47912471"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.92881"
                           xFract="0.66665842"
                           y3="5.56834"
                           yFract="0.83334239"
                           z3="9.44636"
                           zFract="0.41027193"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.9289"
                           xFract="0.49999981"
                           y3="3.34098"
                           yFract="0.50000184"
                           z3="11.03167"
                           zFract="0.47912471"/>
                     <atom elementType="O"
                           id="a44"
                           x3="3.85771"
                           xFract="0.66665713"
                           y3="2.22737"
                           yFract="0.33334205"
                           z3="9.44636"
                           zFract="0.41027193"/>
                     <atom elementType="O"
                           id="a45"
                           x3="5.78671"
                           xFract="0.99999888"
                           y3="3.34098"
                           yFract="0.50000184"
                           z3="11.03167"
                           zFract="0.47912471"/>
                     <atom elementType="O"
                           id="a46"
                           x3="-0.0001"
                           xFract="0.16665881"
                           y3="2.22738"
                           yFract="0.33334354"
                           z3="9.44637"
                           zFract="0.41027236"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.71562"
                           xFract="0.99999814"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="11.03167"
                           zFract="0.47912471"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-1.92901"
                           xFract="0.16665805"
                           y3="5.56834"
                           yFract="0.83334239"
                           z3="9.44636"
                           zFract="0.41027193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a8" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a22" order="S"/>
                     <bond atomRefs2="a1 a21" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a26" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a22" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a32" order="S"/>
                     <bond atomRefs2="a3 a20" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a30" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a29" order="S"/>
                     <bond atomRefs2="a5 a30" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a30" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a32" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a29" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a40" order="S"/>
                     <bond atomRefs2="a7 a31" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a25" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a28" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a35" order="S"/>
                     <bond atomRefs2="a9 a16" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a37" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a33" order="S"/>
                     <bond atomRefs2="a10 a38" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a38" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a39" order="S"/>
                     <bond atomRefs2="a11 a27" order="S"/>
                     <bond atomRefs2="a11 a36" order="S"/>
                     <bond atomRefs2="a11 a34" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a34" order="S"/>
                     <bond atomRefs2="a12 a37" order="S"/>
                     <bond atomRefs2="a12 a46" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a39" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a39" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a46" order="S"/>
                     <bond atomRefs2="a13 a43" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a37" order="S"/>
                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a44" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a35" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a45" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                  </bondArray>
                  <formula concise="Ce16O32">
                     <atomArray count="16 32" elementType="Ce O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2753.836800000005</scalar>
                  </property>
               </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="48">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="48">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>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="48">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>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="48">-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>
                     <array dataType="xsd:double" dictRef="v:coefff" size="48">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>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="48">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>
                     <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">-396.62374795</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-396.62374795</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-396.62374795</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0216</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.715634346</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.715634346045264</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.0246315</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ce"
                        id="a1"
                        x3="-0.0000"
                        xFract="0.33333307"
                        y3="4.45462"
                        yFract="0.66666613"
                        z3="0.80107"
                        zFract="0.03479187"/>
                  <atom elementType="Ce"
                        id="a2"
                        x3="1.92891"
                        xFract="0.33333382"
                        y3="1.11366"
                        yFract="0.16666728"
                        z3="0.80107"
                        zFract="0.03479187"/>
                  <atom elementType="Ce"
                        id="a3"
                        x3="5.78673"
                        xFract="0.83333419"
                        y3="1.11366"
                        yFract="0.16666728"
                        z3="0.80107"
                        zFract="0.03479187"/>
                  <atom elementType="Ce"
                        id="a4"
                        x3="3.85782"
                        xFract="0.83333343"
                        y3="4.45462"
                        yFract="0.66666613"
                        z3="0.80107"
                        zFract="0.03479187"/>
                  <atom elementType="Ce"
                        id="a5"
                        x3="3.85782"
                        xFract="0.99999997"
                        y3="6.68193"
                        yFract="0.9999992"
                        z3="3.93965"
                        zFract="0.17110589"/>
                  <atom elementType="Ce"
                        id="a6"
                        x3="5.78672"
                        xFract="0.99999943"
                        y3="3.34097"
                        yFract="0.50000035"
                        z3="3.93965"
                        zFract="0.17110589"/>
                  <atom elementType="Ce"
                        id="a7"
                        x3="1.92891"
                        xFract="0.50000036"
                        y3="3.34097"
                        yFract="0.50000035"
                        z3="3.93965"
                        zFract="0.17110589"/>
                  <atom elementType="Ce"
                        id="a8"
                        x3="0.0000"
                        xFract="0.4999996"
                        y3="6.68193"
                        yFract="0.9999992"
                        z3="3.93966"
                        zFract="0.17110632"/>
                  <atom elementType="Ce"
                        id="a9"
                        x3="3.85782"
                        xFract="0.66666615"
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                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a5 a8" order="S"/>
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                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
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                  <bond atomRefs2="a14 a15" order="S"/>
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                  <bond atomRefs2="a16 a43" order="S"/>
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
