<?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">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-08T12:10:12.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.6524339996545105</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.6524340001866795</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="2.76675236"
                        xFract="0.32692308"
                        y3="1.59974647"
                        yFract="0.32692308"
                        z3="1.32934071"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="4.06875343"
                        xFract="0.48076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.72215375"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="1.15073225"
                        xFract="0.13589441"
                        y3="0.66611897"
                        yFract="0.13612761"
                        z3="5.88473606"
                        zFract="0.23209644"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.39271577"
                        xFract="0.27402102"
                        y3="1.46886352"
                        yFract="0.30017593"
                        z3="8.34430462"
                        zFract="0.32710185"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="4.17516701"
                        xFract="0.32692308"
                        y3="4.04641752"
                        yFract="0.82692308"
                        z3="1.46227478"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="5.47716808"
                        xFract="0.48076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.85508781"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.55894935"
                        xFract="0.13589196"
                        y3="3.11247087"
                        yFract="0.63606239"
                        z3="6.0178024"
                        zFract="0.23210244"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.80080763"
                        xFract="0.27395933"
                        y3="3.9155789"
                        yFract="0.80018499"
                        z3="8.47762713"
                        zFract="0.32711792"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="5.58984129"
                        xFract="0.82692308"
                        y3="1.59974647"
                        yFract="0.32692308"
                        z3="1.46227478"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="6.89184235"
                        xFract="0.98076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.85508781"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="3.9683019"
                        xFract="0.63405333"
                        y3="0.6745891"
                        yFract="0.13785856"
                        z3="5.93022566"
                        zFract="0.22860585"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.32321858"
                        xFract="0.79879324"
                        y3="1.41248424"
                        yFract="0.2886543"
                        z3="8.29755905"
                        zFract="0.31978636"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="6.99825594"
                        xFract="0.82692308"
                        y3="4.04641752"
                        yFract="0.82692308"
                        z3="1.59520884"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="8.300257"
                        xFract="0.98076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.98802188"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="5.37660316"
                        xFract="0.63400961"
                        y3="3.12149199"
                        yFract="0.63790594"
                        z3="6.06300844"
                        zFract="0.22859977"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.73116707"
                        xFract="0.79871608"
                        y3="3.8591023"
                        yFract="0.78864347"
                        z3="8.43068434"
                        zFract="0.31979493"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.90691864"
                        xFract="0.47091635"
                        y3="2.16807332"
                        yFract="0.44306596"
                        z3="9.49586456"
                        zFract="0.36947767"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.31431979"
                        xFract="0.47073615"
                        y3="4.61475122"
                        yFract="0.94306736"
                        z3="9.6295387"
                        zFract="0.36950912"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="O2Pd16">
                  <atomArray count="2 16" elementType="O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1734.7188</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.6524339996545105</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.6524340001866795</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="2.76675234"
                        xFract="0.32692308"
                        y3="1.59974646"
                        yFract="0.32692308"
                        z3="1.32934066"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="4.06875344"
                        xFract="0.48076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.72215385"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="1.15073223"
                        xFract="0.13589441"
                        y3="0.66611897"
                        yFract="0.13612761"
                        z3="5.88473599"
                        zFract="0.23209644"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.39271575"
                        xFract="0.27402102"
                        y3="1.46886353"
                        yFract="0.30017593"
                        z3="8.34430464"
                        zFract="0.32710185"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="4.17516699"
                        xFract="0.32692308"
                        y3="4.04641751"
                        yFract="0.82692308"
                        z3="1.46227473"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="5.47716809"
                        xFract="0.48076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.85508791"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.55894933"
                        xFract="0.13589196"
                        y3="3.11247088"
                        yFract="0.63606239"
                        z3="6.01780252"
                        zFract="0.23210244"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.8008076"
                        xFract="0.27395933"
                        y3="3.91557889"
                        yFract="0.80018499"
                        z3="8.47762713"
                        zFract="0.32711792"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="5.58984126"
                        xFract="0.82692308"
                        y3="1.59974646"
                        yFract="0.32692308"
                        z3="1.46227473"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="6.89184236"
                        xFract="0.98076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.85508791"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="3.96830191"
                        xFract="0.63405333"
                        y3="0.67458911"
                        yFract="0.13785856"
                        z3="5.93022564"
                        zFract="0.22860585"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.32321858"
                        xFract="0.79879324"
                        y3="1.41248423"
                        yFract="0.2886543"
                        z3="8.29755895"
                        zFract="0.31978636"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="6.99825591"
                        xFract="0.82692308"
                        y3="4.04641751"
                        yFract="0.82692308"
                        z3="1.59520879"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="8.30025701"
                        xFract="0.98076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.98802198"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="5.37660314"
                        xFract="0.63400961"
                        y3="3.121492"
                        yFract="0.63790594"
                        z3="6.06300841"
                        zFract="0.22859977"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.7311671"
                        xFract="0.79871608"
                        y3="3.8591023"
                        yFract="0.78864347"
                        z3="8.43068435"
                        zFract="0.31979493"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.90691867"
                        xFract="0.47091635"
                        y3="2.16807332"
                        yFract="0.44306596"
                        z3="9.49586446"
                        zFract="0.36947767"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.3143198"
                        xFract="0.47073615"
                        y3="4.61475124"
                        yFract="0.94306736"
                        z3="9.6295386"
                        zFract="0.36950912"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="O2Pd16">
                  <atomArray count="2 16" elementType="O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1734.7188</scalar>
               </property>
            </molecule>
            <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:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">172.3440</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Pd 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Pd O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">106.420 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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-0.007876 0.020825 -0.006965 -0.030970 0.089850 -0.055073 0.022898 -0.000583 0.001603 -0.004078 -0.004416 0.001021 -0.007483 -0.006223 -0.003672 0.008855 -0.009101 -0.002143 0.011697 -0.012373 0.008737 0.026802 -0.091203 0.058355 -0.009630 -0.005559 -0.000386 0.005625 -0.014885 0.021309 -0.014278 -0.012400 0.008770 0.026766 -0.090782 0.058538 -0.009695 -0.008404 -0.002849 0.008047 -0.018839 0.011239 -0.012526 0.020372 -0.006655 -0.030299 0.088349 -0.053443 0.023336 0.000756 0.001613 -0.012912 -0.000642 -0.008523 0.018476 0.020421 -0.006647 -0.030269 0.088142 -0.053731 0.022770 0.005962 0.000577 -0.012007 0.013646 -0.011390 0.007488 0.011111 -0.011049 -0.004156 0.006329 -0.014463 -0.003537 -0.012062 0.008878 0.026488 -0.091496 0.058679 -0.009129 -0.002670 -0.001885 0.000653 0.002939 0.004680 -0.010540 -0.012078 0.008900 0.026421 -0.091133 0.058943 -0.009249 -0.004625 -0.003132 0.002841 0.001730 -0.000788 -0.011515 0.020708 -0.006448 -0.030979 0.089379 -0.053967 0.022933 -0.000790 0.002569 -0.007445 -0.005468 -0.001302 -0.002243 0.020739 -0.006468 -0.030935 0.089265 -0.054208 0.022625 0.000248 0.002095 -0.007277 0.002138 -0.001358 -0.004611 -0.002781 -0.005105 0.009538 -0.004044 -0.010083 0.012425 -0.011838 0.008248 0.026584 -0.091079 0.057989 -0.009273 -0.003289 -0.001979 0.002247 -0.002402 0.009073 -0.010662 -0.011853 0.008274 0.026516 -0.090700 0.058227 -0.009371 -0.005538 -0.003623 0.004504 -0.005613 0.000701 -0.011092 0.020930 -0.007096 -0.030825 0.089379 -0.054390 0.023087 0.000064 0.001657 -0.009126 -0.005494 -0.001135 0.004760 0.020964 -0.007110 -0.030788 0.089236 -0.054645 0.022695 0.001334 0.001230 -0.009046 0.005540 -0.006027 -0.000830 -0.001613 -0.002631 0.005215 0.001972 -0.006761 0.005403 -0.012193 0.008486 0.026424 -0.091534 0.058239 -0.009011 -0.003271 -0.002010 0.001637 -0.000076 0.007516 -0.009606 -0.012220 0.008504 0.026380 -0.091170 0.058489 -0.009112 -0.005318 -0.003431 0.003846 -0.003116 -0.000286 -0.010242 0.020546 -0.006846 -0.031022 0.089077 -0.054250 0.023202 -0.000646 0.002073 -0.007987 -0.003268 -0.001440 0.000108 0.020588 -0.006858 -0.030985 0.088954 -0.054490 0.022856 0.000469 0.001586 -0.007838 0.003052 -0.002543 -0.002979 -0.002201 -0.002344 0.004728 0.002327 -0.010395 0.009602 -0.012050 0.008408 0.026652 -0.091663 0.058522 -0.009943 -0.003590 -0.001911 0.001837 -0.001537 0.002149 -0.004921 -0.012066 0.008418 0.026589 -0.091252 0.058686 -0.010206 -0.005144 -0.002970 0.002492 -0.000663 0.001478 -0.005976 0.020713 -0.006921 -0.030882 0.089403 -0.054451 0.022831 -0.000342 0.001501 -0.008229 -0.002211 -0.001918 0.001970 0.020727 -0.006927 -0.030825 0.089226 -0.054805 0.022584 0.001801 -0.000185 -0.006955 0.000921 -0.003629 0.000719 -0.003222 -0.001157 0.002664 0.000950 -0.004288 -0.000401</matrix>
               </module>
            </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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">-0.001 0.000 -0.000 -0.001 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.001 0.000 -0.000 -0.001 -0.001 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.002 -0.003 -0.003 -0.000 -0.002 -0.003 -0.003 -0.000 -0.002 -0.003 -0.002 -0.001 -0.002 -0.003 -0.002 -0.001 -0.002 -0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.322 0.376 0.186 0.019 0.322 0.376 0.186 0.019 0.311 0.391 0.296 0.017 0.311 0.391 0.296 0.017 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.319 0.373 0.182 0.018 0.319 0.373 0.182 0.018 0.309 0.388 0.293 0.015 0.309 0.388 0.293 0.015 -0.001 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.006</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.036</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">3.836</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">3.793</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-44.55316622</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-44.54469798</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-44.55034347</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.4928</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1895863E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.6524339996545105</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.6524340001866795</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="2.76675"
                        xFract="0.3269223"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.32934"
                        zFract="0.04614058"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="4.06875"
                        xFract="0.48076845"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.72215"
                        zFract="0.13842167"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="1.15116"
                        xFract="0.13599861"
                        y3="0.66584"
                        yFract="0.1360706"
                        z3="5.88386"
                        zFract="0.23206096"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.39381"
                        xFract="0.27426921"
                        y3="1.46833"
                        yFract="0.3000669"
                        z3="8.34073"
                        zFract="0.32695763"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="4.17517"
                        xFract="0.32692336"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.46227"
                        zFract="0.04614041"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="5.47717"
                        xFract="0.48076951"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.85509"
                        zFract="0.1384219"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.55958"
                        xFract="0.13599049"
                        y3="3.1126"
                        yFract="0.63608878"
                        z3="6.01707"
                        zFract="0.23207187"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.80193"
                        xFract="0.2742151"
                        y3="3.91502"
                        yFract="0.80007077"
                        z3="8.47364"
                        zFract="0.32695721"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="5.58984"
                        xFract="0.82692249"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.46227"
                        zFract="0.04614042"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="6.89184"
                        xFract="0.98076864"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.85509"
                        zFract="0.13842191"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="3.96771"
                        xFract="0.63389641"
                        y3="0.6751"
                        yFract="0.13796297"
                        z3="5.93039"
                        zFract="0.22861297"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.32422"
                        xFract="0.79905667"
                        y3="1.41164"
                        yFract="0.28848177"
                        z3="8.29236"
                        zFract="0.31957779"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="6.99826"
                        xFract="0.82692355"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.59521"
                        zFract="0.04614065"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="8.30026"
                        xFract="0.9807697"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.98802"
                        zFract="0.13842174"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="5.37597"
                        xFract="0.63385587"
                        y3="3.1219"
                        yFract="0.63798932"
                        z3="6.06325"
                        zFract="0.22861016"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.73209"
                        xFract="0.7989542"
                        y3="3.85837"
                        yFract="0.78849382"
                        z3="8.42577"
                        zFract="0.31959776"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.90439"
                        xFract="0.47049942"
                        y3="2.16777"
                        yFract="0.44300397"
                        z3="9.50394"
                        zFract="0.36980522"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.31227"
                        xFract="0.4704028"
                        y3="4.61446"
                        yFract="0.94300785"
                        z3="9.63722"
                        zFract="0.36982001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="O2Pd16">
                  <atomArray count="2 16" elementType="O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1734.7188</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
