<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2020-08-29T08:09:37.000+02:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.7658</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.7658</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.722661</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ce"
                        id="a1"
                        x3="1.94245"
                        xFract="0.25012877"
                        y3="1.94245"
                        yFract="0.25012877"
                        z3="1.37381311"
                        zFract="0.05340867"/>
                  <atom elementType="Ce"
                        id="a2"
                        x3="5.82535"
                        xFract="0.75012877"
                        y3="1.94245"
                        yFract="0.25012877"
                        z3="1.37381311"
                        zFract="0.05340867"/>
                  <atom elementType="Ce"
                        id="a3"
                        x3="1.94245"
                        xFract="0.25012877"
                        y3="5.82535"
                        yFract="0.75012877"
                        z3="1.37381311"
                        zFract="0.05340867"/>
                  <atom elementType="Ce"
                        id="a4"
                        x3="5.82535"
                        xFract="0.75012877"
                        y3="5.82535"
                        yFract="0.75012877"
                        z3="1.37381311"
                        zFract="0.05340867"/>
                  <atom elementType="Ce"
                        id="a5"
                        x3="0.0010"
                        xFract="0.00012877"
                        y3="0.0010"
                        yFract="0.00012877"
                        z3="4.11986897"
                        zFract="0.16016496"/>
                  <atom elementType="Ce"
                        id="a6"
                        x3="3.8839"
                        xFract="0.50012877"
                        y3="0.0010"
                        yFract="0.00012877"
                        z3="4.11986897"
                        zFract="0.16016496"/>
                  <atom elementType="Ce"
                        id="a7"
                        x3="0.0010"
                        xFract="0.00012877"
                        y3="3.8839"
                        yFract="0.50012877"
                        z3="4.11986897"
                        zFract="0.16016496"/>
                  <atom elementType="Ce"
                        id="a8"
                        x3="3.8839"
                        xFract="0.50012877"
                        y3="3.8839"
                        yFract="0.50012877"
                        z3="4.11986897"
                        zFract="0.16016496"/>
                  <atom elementType="Ce"
                        id="a9"
                        x3="1.95684166"
                        xFract="0.25198198"
                        y3="1.95138362"
                        yFract="0.25127915"
                        z3="6.8133207"
                        zFract="0.2648762"/>
                  <atom elementType="Ce"
                        id="a10"
                        x3="5.81643479"
                        xFract="0.74898076"
                        y3="1.95843435"
                        yFract="0.25218707"
                        z3="6.87815209"
                        zFract="0.2673966"/>
                  <atom elementType="Ce"
                        id="a11"
                        x3="1.98250452"
                        xFract="0.25528658"
                        y3="5.83412295"
                        yFract="0.75125846"
                        z3="6.87888493"
                        zFract="0.26742509"/>
                  <atom elementType="Ce"
                        id="a12"
                        x3="5.80476357"
                        xFract="0.74747786"
                        y3="5.82658329"
                        yFract="0.75028758"
                        z3="6.93345864"
                        zFract="0.26954671"/>
                  <atom elementType="Ce"
                        id="a13"
                        x3="0.07134153"
                        xFract="0.00918663"
                        y3="0.00217404"
                        yFract="0.00027995"
                        z3="9.54611755"
                        zFract="0.37111703"/>
                  <atom elementType="Ce"
                        id="a14"
                        x3="3.84559442"
                        xFract="0.49519617"
                        y3="0.17339486"
                        yFract="0.02232801"
                        z3="9.67889433"
                        zFract="0.37627889"/>
                  <atom elementType="Ce"
                        id="a15"
                        x3="0.14947076"
                        xFract="0.01924731"
                        y3="3.90961956"
                        yFract="0.50344067"
                        z3="9.59032426"
                        zFract="0.37283562"/>
                  <atom elementType="Ce"
                        id="a16"
                        x3="3.84629342"
                        xFract="0.49528618"
                        y3="3.77312304"
                        yFract="0.48586405"
                        z3="9.67029756"
                        zFract="0.37594468"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.94244899"
                        xFract="0.25012864"
                        y3="0.0010"
                        yFract="0.00012877"
                        z3="0.0010001"
                        zFract="0.00003888"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.82534899"
                        xFract="0.75012864"
                        y3="0.0010"
                        yFract="0.00012877"
                        z3="0.0010001"
                        zFract="0.00003888"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.94244899"
                        xFract="0.25012864"
                        y3="3.8839"
                        yFract="0.50012877"
                        z3="0.0010001"
                        zFract="0.00003888"/>
                  <atom elementType="O"
                        id="a20"
                        x3="5.82534899"
                        xFract="0.75012864"
                        y3="3.8839"
                        yFract="0.50012877"
                        z3="0.0010001"
                        zFract="0.00003888"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.94244899"
                        xFract="0.25012864"
                        y3="0.0010"
                        yFract="0.00012877"
                        z3="2.7466251"
                        zFract="0.10677842"/>
                  <atom elementType="O"
                        id="a22"
                        x3="5.82534899"
                        xFract="0.75012864"
                        y3="0.0010"
                        yFract="0.00012877"
                        z3="2.7466251"
                        zFract="0.10677842"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.0010"
                        xFract="0.00012877"
                        y3="1.94245"
                        yFract="0.25012877"
                        z3="2.7466251"
                        zFract="0.10677842"/>
                  <atom elementType="O"
                        id="a24"
                        x3="3.8839"
                        xFract="0.50012877"
                        y3="1.94245"
                        yFract="0.25012877"
                        z3="2.7466251"
                        zFract="0.10677842"/>
                  <atom elementType="O"
                        id="a25"
                        x3="1.94244899"
                        xFract="0.25012864"
                        y3="3.8839"
                        yFract="0.50012877"
                        z3="2.7466251"
                        zFract="0.10677842"/>
                  <atom elementType="O"
                        id="a26"
                        x3="5.82534899"
                        xFract="0.75012864"
                        y3="3.8839"
                        yFract="0.50012877"
                        z3="2.7466251"
                        zFract="0.10677842"/>
                  <atom elementType="O"
                        id="a27"
                        x3="0.0010"
                        xFract="0.00012877"
                        y3="5.82535"
                        yFract="0.75012877"
                        z3="2.7466251"
                        zFract="0.10677842"/>
                  <atom elementType="O"
                        id="a28"
                        x3="3.8839"
                        xFract="0.50012877"
                        y3="5.82535"
                        yFract="0.75012877"
                        z3="2.7466251"
                        zFract="0.10677842"/>
                  <atom elementType="O"
                        id="a29"
                        x3="1.95397546"
                        xFract="0.2516129"
                        y3="0.00067283"
                        yFract="0.00008664"
                        z3="5.43949421"
                        zFract="0.21146701"/>
                  <atom elementType="O"
                        id="a30"
                        x3="5.8237278"
                        xFract="0.74991988"
                        y3="7.76434787"
                        yFract="0.99981301"
                        z3="5.49865427"
                        zFract="0.21376693"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.95018893"
                        xFract="0.25112531"
                        y3="3.8901618"
                        yFract="0.5009351"
                        z3="5.43439392"
                        zFract="0.21126873"/>
                  <atom elementType="O"
                        id="a32"
                        x3="5.82423483"
                        xFract="0.74998517"
                        y3="3.89576319"
                        yFract="0.50165639"
                        z3="5.49740209"
                        zFract="0.21371825"/>
                  <atom elementType="O"
                        id="a33"
                        x3="7.75958425"
                        xFract="0.9991996"
                        y3="1.94472274"
                        yFract="0.25042143"
                        z3="5.52610112"
                        zFract="0.21483396"/>
                  <atom elementType="O"
                        id="a34"
                        x3="3.89554109"
                        xFract="0.50162779"
                        y3="1.94575885"
                        yFract="0.25055485"
                        z3="5.46216436"
                        zFract="0.21234834"/>
                  <atom elementType="O"
                        id="a35"
                        x3="0.00495023"
                        xFract="0.00063744"
                        y3="5.8287647"
                        yFract="0.75056848"
                        z3="5.56447882"
                        zFract="0.21632594"/>
                  <atom elementType="O"
                        id="a36"
                        x3="3.89351398"
                        xFract="0.50136676"
                        y3="5.82556993"
                        yFract="0.75015709"
                        z3="5.55989736"
                        zFract="0.21614783"/>
                  <atom elementType="O"
                        id="a37"
                        x3="1.92578265"
                        xFract="0.24798252"
                        y3="0.0266676"
                        yFract="0.00343398"
                        z3="8.12649161"
                        zFract="0.31592733"/>
                  <atom elementType="O"
                        id="a38"
                        x3="5.84751507"
                        xFract="0.75298296"
                        y3="0.0359722"
                        yFract="0.00463213"
                        z3="8.23386134"
                        zFract="0.32010146"/>
                  <atom elementType="O"
                        id="a39"
                        x3="1.95048714"
                        xFract="0.25116371"
                        y3="3.883274"
                        yFract="0.50004816"
                        z3="8.09604215"
                        zFract="0.31474357"/>
                  <atom elementType="O"
                        id="a40"
                        x3="5.86282573"
                        xFract="0.75495451"
                        y3="3.87789168"
                        yFract="0.49935508"
                        z3="8.23320516"
                        zFract="0.32007595"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.02962365"
                        xFract="0.00381463"
                        y3="1.9577456"
                        yFract="0.25209838"
                        z3="8.42690502"
                        zFract="0.32760627"/>
                  <atom elementType="O"
                        id="a42"
                        x3="3.84892276"
                        xFract="0.49562476"
                        y3="1.96297315"
                        yFract="0.25277153"
                        z3="8.15052326"
                        zFract="0.31686159"/>
                  <atom elementType="O"
                        id="a43"
                        x3="0.04076416"
                        xFract="0.00524919"
                        y3="5.82932229"
                        yFract="0.75064028"
                        z3="8.39438541"
                        zFract="0.32634203"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.89425026"
                        xFract="0.50146157"
                        y3="5.83949036"
                        yFract="0.75194962"
                        z3="8.42804505"
                        zFract="0.32765059"/>
                  <atom elementType="O"
                        id="a45"
                        x3="1.87697701"
                        xFract="0.24169783"
                        y3="3.9396329"
                        yFract="0.50730548"
                        z3="10.73025665"
                        zFract="0.41715189"/>
                  <atom elementType="O"
                        id="a46"
                        x3="4.29377233"
                        xFract="0.55290792"
                        y3="1.97727193"
                        yFract="0.25461278"
                        z3="10.71595074"
                        zFract="0.41659573"/>
                  <atom elementType="O"
                        id="a47"
                        x3="5.95668459"
                        xFract="0.76704069"
                        y3="4.08333072"
                        yFract="0.52580941"
                        z3="11.00744636"
                        zFract="0.42792798"/>
                  <atom elementType="O"
                        id="a48"
                        x3="5.92448191"
                        xFract="0.76289396"
                        y3="7.61804494"
                        yFract="0.98097362"
                        z3="10.99091749"
                        zFract="0.4272854"/>
                  <atom elementType="O"
                        id="a49"
                        x3="1.80316766"
                        xFract="0.23219342"
                        y3="0.68411844"
                        yFract="0.08809375"
                        z3="10.88861693"
                        zFract="0.42330834"/>
                  <atom elementType="O"
                        id="a50"
                        x3="1.89742925"
                        xFract="0.24433146"
                        y3="6.98693476"
                        yFract="0.89970573"
                        z3="10.80733795"
                        zFract="0.42014852"/>
                  <atom elementType="Pt"
                        id="a51"
                        x3="5.94591886"
                        xFract="0.76565439"
                        y3="5.84998964"
                        yFract="0.75330161"
                        z3="11.52572377"
                        zFract="0.44807665"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
               </bondArray>
               <formula concise="Ce16O34Pt">
                  <atomArray count="16 34 1" elementType="Ce O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2980.9136000000053</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Ce.34O.Pt">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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/rA:51CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1O1OOO3OO3O4O4O3OO3O3O1O4O3O1O4OO3O3OO4O3O3O4OO3OOOO1OO0Pt/rB:s1;s1;s2s3;s1;s1s2s5;s1s3s5;s1s2s3s4s6s7;s5s6s7s8;s6s8s9;s7s8s9;s8s10s11;s9;s9s10s13;s9s11s13;s9s10s11s12s14s15;s1;s2;s1s3;s2s4;s1s5s6;s2s6;s1s5s7;s1s2s6s8;s1s3s7s8;s2s4s8;s3s7;s3s4s8;s5s6s9;s12;s7s8s9s11;s8s10s12;s10;s6s8s9s10;s7s11;s8s11s12;s9s13s14;s10s14;s9s11s15s16;s10s12s16;s9s13s15;s9s10s14s16;s11s15;s11s12s16;s15s16;s14s16;s16;;s13s14;;s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-06</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</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">407.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</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: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="5">3 -1 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">5.5 0.0 0.0 0.0 0.0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">1.0 0.0 0.0 0.0 0.0</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="5">PAW_PBE Ce 23Dec2003|PAW_PBE O 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Pt 04Feb2005</array>
                  <array dictRef="cc:atomType" size="5">Ce O O O Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">140.115 16.000 16.000 16.000 195.080</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">12.000 6.000 6.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">16 28 1 5 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.765800000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 7.765800000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 25.722661000</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                  </module>
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             units="nonsi:electronvolt">-533.04033544</scalar>
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                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-533.04032805</scalar>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.722661</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a49" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
               </bondArray>
               <formula concise="Ce16O34Pt">
                  <atomArray count="16 34 1" elementType="Ce O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2980.9136000000053</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Ce.34O.Pt">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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/rA:51CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1O1OOO3OO3O4O4O3OO3O3O1O4O3O1O4OO3O3OO4O3O3O4OO3OOOO1OO0Pt/rB:s1;s1;s2s3;s1;s1s2s5;s1s3s5;s1s2s3s4s6s7;s5s6s7s8;s6s8s9;s7s8s9;s8s10s11;s9;s9s10s13;s9s11s13;s9s10s11s12s14s15;s1;s2;s1s3;s2s4;s1s5s6;s2s6;s1s5s7;s1s2s6s8;s1s3s7s8;s2s4s8;s3s7;s3s4s8;s5s6s9;s12;s7s8s9s11;s8s10s12;s10;s6s8s9s10;s7s11;s8s11s12;s9s13s14;s10s14;s9s11s15s16;s10s12s16;s9s13s15;s9s10s14s16;s11s15;s11s12s16;s15s16;s14s16;s16;;s13s14;;s47s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
