<?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">2020-09-10T12:11:27.000+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="1.96160046"
                        xFract="0.25259477"
                        y3="1.93151436"
                        yFract="0.24872059"
                        z3="6.93646228"
                        zFract="0.26966348"/>
                  <atom elementType="Ce"
                        id="a10"
                        x3="5.79197539"
                        xFract="0.74583113"
                        y3="1.93314984"
                        yFract="0.24893119"
                        z3="6.86857195"
                        zFract="0.26702416"/>
                  <atom elementType="Ce"
                        id="a11"
                        x3="1.94861449"
                        xFract="0.25092257"
                        y3="5.81260617"
                        yFract="0.74848775"
                        z3="6.89038271"
                        zFract="0.26787208"/>
                  <atom elementType="Ce"
                        id="a12"
                        x3="5.80617453"
                        xFract="0.74765955"
                        y3="5.81725369"
                        yFract="0.74908621"
                        z3="6.80870194"
                        zFract="0.26469664"/>
                  <atom elementType="Ce"
                        id="a13"
                        x3="7.67133114"
                        xFract="0.98783527"
                        y3="0.00725854"
                        yFract="0.00093468"
                        z3="9.57461029"
                        zFract="0.37222472"/>
                  <atom elementType="Ce"
                        id="a14"
                        x3="3.9797848"
                        xFract="0.51247583"
                        y3="7.61016389"
                        yFract="0.97995878"
                        z3="9.67891516"
                        zFract="0.3762797"/>
                  <atom elementType="Ce"
                        id="a15"
                        x3="7.65416251"
                        xFract="0.98562447"
                        y3="3.84072674"
                        yFract="0.49456936"
                        z3="9.58240091"
                        zFract="0.37252759"/>
                  <atom elementType="Ce"
                        id="a16"
                        x3="3.96675208"
                        xFract="0.51079761"
                        y3="3.99506417"
                        yFract="0.51444335"
                        z3="9.67089201"
                        zFract="0.37596779"/>
                  <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="1.94327108"
                        xFract="0.2502345"
                        y3="0.00352148"
                        yFract="0.00045346"
                        z3="5.49776324"
                        zFract="0.21373229"/>
                  <atom elementType="O"
                        id="a30"
                        x3="5.81765083"
                        xFract="0.74913735"
                        y3="0.00044024"
                        yFract="0.00005669"
                        z3="5.42276085"
                        zFract="0.21081648"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.94236675"
                        xFract="0.25011805"
                        y3="3.8709861"
                        yFract="0.49846585"
                        z3="5.49682925"
                        zFract="0.21369598"/>
                  <atom elementType="O"
                        id="a32"
                        x3="5.81748099"
                        xFract="0.74911548"
                        y3="3.87826622"
                        yFract="0.49940331"
                        z3="5.42199663"
                        zFract="0.21078677"/>
                  <atom elementType="O"
                        id="a33"
                        x3="0.0001571"
                        xFract="0.00002023"
                        y3="1.94103639"
                        yFract="0.24994674"
                        z3="5.56239246"
                        zFract="0.21624483"/>
                  <atom elementType="O"
                        id="a34"
                        x3="3.8740327"
                        xFract="0.49885816"
                        y3="1.93956167"
                        yFract="0.24975684"
                        z3="5.56572946"
                        zFract="0.21637456"/>
                  <atom elementType="O"
                        id="a35"
                        x3="0.00668061"
                        xFract="0.00086026"
                        y3="5.82165123"
                        yFract="0.74965248"
                        z3="5.5490995"
                        zFract="0.21572805"/>
                  <atom elementType="O"
                        id="a36"
                        x3="3.8704647"
                        xFract="0.49839871"
                        y3="5.82221184"
                        yFract="0.74972467"
                        z3="5.46650455"
                        zFract="0.21251707"/>
                  <atom elementType="O"
                        id="a37"
                        x3="1.90432482"
                        xFract="0.2452194"
                        y3="7.73471529"
                        yFract="0.99599723"
                        z3="8.23282163"
                        zFract="0.32006104"/>
                  <atom elementType="O"
                        id="a38"
                        x3="5.83601485"
                        xFract="0.75150208"
                        y3="7.73489429"
                        yFract="0.99602028"
                        z3="8.08351599"
                        zFract="0.3142566"/>
                  <atom elementType="O"
                        id="a39"
                        x3="1.91494144"
                        xFract="0.2465865"
                        y3="3.87919789"
                        yFract="0.49952328"
                        z3="8.23262125"
                        zFract="0.32005325"/>
                  <atom elementType="O"
                        id="a40"
                        x3="5.8221164"
                        xFract="0.74971238"
                        y3="3.89408376"
                        yFract="0.50144013"
                        z3="8.08355046"
                        zFract="0.31425794"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.72462557"
                        xFract="0.99469798"
                        y3="1.93306014"
                        yFract="0.24891964"
                        z3="8.38792593"
                        zFract="0.32609091"/>
                  <atom elementType="O"
                        id="a42"
                        x3="3.90360735"
                        xFract="0.50266648"
                        y3="1.91564875"
                        yFract="0.24667758"
                        z3="8.44979845"
                        zFract="0.32849628"/>
                  <atom elementType="O"
                        id="a43"
                        x3="7.73662482"
                        xFract="0.99624312"
                        y3="5.80042769"
                        yFract="0.74691953"
                        z3="8.47517926"
                        zFract="0.32948299"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.90615811"
                        xFract="0.50299494"
                        y3="5.81376048"
                        yFract="0.74863639"
                        z3="8.16474712"
                        zFract="0.31741456"/>
                  <atom elementType="O"
                        id="a45"
                        x3="1.87740778"
                        xFract="0.2417533"
                        y3="0.1404695"
                        yFract="0.01808822"
                        z3="11.00747234"
                        zFract="0.42792899"/>
                  <atom elementType="O"
                        id="a46"
                        x3="5.95982539"
                        xFract="0.76744513"
                        y3="0.09398047"
                        yFract="0.01210184"
                        z3="10.7238373"
                        zFract="0.41690233"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.75706197"
                        xFract="0.48379587"
                        y3="5.80096112"
                        yFract="0.74698822"
                        z3="10.76670155"
                        zFract="0.41856873"/>
                  <atom elementType="O"
                        id="a48"
                        x3="5.93279272"
                        xFract="0.76396414"
                        y3="3.70246467"
                        yFract="0.47676539"
                        z3="10.72128382"
                        zFract="0.41680306"/>
                  <atom elementType="O"
                        id="a49"
                        x3="1.86772538"
                        xFract="0.2405065"
                        y3="3.71244931"
                        yFract="0.47805111"
                        z3="10.99943941"
                        zFract="0.4276167"/>
                  <atom elementType="Pt"
                        id="a50"
                        x3="1.87618552"
                        xFract="0.24159591"
                        y3="1.92697602"
                        yFract="0.24813619"
                        z3="11.47363101"
                        zFract="0.44605148"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" 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 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a31" 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 a36" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
               </bondArray>
               <formula concise="Ce16O33Pt">
                  <atomArray count="16 33 1" elementType="Ce O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2964.914200000005</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Ce.33O.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/rA:50CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1O1OOO3OO3O4O4O3OO3O3OO4O3O3O4OO3OOO3O4O3O3OO4O1O1OOOPt/rB:s1;s1;s2s3;s1;s1s2s5;s1s3s5;s1s2s3s4s6s7;s5s6s7s8;s6s8s9;s7s8s9;s8s10s11;s10;s11s12;s10s12s13;s9s10s11s12s14s15;s1;s2;s1s3;s2s4;s1s5s6;s2s6;s1s5s7;s1s2s6s8;s1s3s7s8;s2s4s8;s3s7;s3s4s8;s5s6s9;s6s10;s7s8s9s11;s8s10s12;s5s7s9;s6s8s9s10;s7s11;s8s11s12;s11s14;s12s14;s9s11s16;s10s12s15s16;s10s13s15;s9s10s16;s12s15;s11s12s14s16;;s13;s14s16;s15s16;s16;s16s45s49;/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">400.0000</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 4 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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                     <list cmlx:templateRef="totals">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.020</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoefff">-0.016</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.010</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             units="nonsi:electronvolt">-389.54865492</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-389.54862425</scalar>
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                  </module>
               </property>
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                  <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>
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                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
               </bondArray>
               <formula concise="Ce16O33Pt">
                  <atomArray count="16 33 1" elementType="Ce O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2964.914200000005</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/16Ce.33O.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/rA:50CeCeCeCeCeCeCeCeCeCeCeCeCeCeCeCeO1O1OOO3OO3O4O4O3OO3O3OO4O3O3O4OO3OOO3O4O3O3OO4O1O1OOOPt/rB:s1;s1;s2s3;s1;s1s2s5;s1s3s5;s1s2s3s4s6s7;s5s6s7s8;s6s8s9;s7s8s9;s8s10s11;s10;s11s12;s10s12s13;s9s10s11s12s14s15;s1;s2;s1s3;s2s4;s1s5s6;s2s6;s1s5s7;s1s2s6s8;s1s3s7s8;s2s4s8;s3s7;s3s4s8;s5s6s9;s6s10;s7s8s9s11;s8s10s12;s5s7s9;s6s8s9s10;s7s11;s8s11s12;s11s14;s12s14;s9s11s16;s10s12s15s16;s10s13s15;s9s10s16;s12s15;s11s12s14s16;;s13;s14s16;s15s16;s16;s16s45s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
