<?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">2025-05-08T12:14:41.000</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">172.6880</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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0.006806 -0.001406 -0.004902 0.000172 0.017988 -0.006185 -0.044085 0.082882 -0.053908 0.033859 -0.001397 -0.002773 0.005452 0.002648 -0.003549 0.004113 0.018041 -0.006246 -0.043991 0.082632 -0.054521 0.033934 -0.001788 -0.002831 0.005513 0.011441 -0.004564 -0.001347 -0.006324 0.008429 -0.001873 -0.012940 0.004715 0.004168 -0.008465 0.005372 0.012038 -0.089920 0.056247 -0.017079 0.003382 0.002174 0.004433 -0.003261 -0.000171 -0.001742 -0.008437 0.005399 0.012018 -0.089449 0.056093 -0.017517 0.003910 0.001231 0.002783 -0.001404 0.002949 -0.003239 0.017756 -0.006204 -0.043857 0.083103 -0.054404 0.035283 -0.001891 -0.002810 0.005930 0.003549 0.000576 0.005168 0.017835 -0.006260 -0.043790 0.082849 -0.054799 0.035097 -0.001426 -0.003071 0.006215 0.004132 -0.001421 0.003944 -0.006599 0.006502 0.003217 -0.005662 -0.007403 0.001098</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 -0.002 -0.002 -0.001 -0.002 -0.002 -0.002 -0.001 0.003 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.289 0.363 0.186 0.025 0.289 0.363 0.186 0.025 0.278 0.378 0.293 0.025 0.278 0.378 0.293 0.026 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.286 0.360 0.182 0.024 0.286 0.360 0.182 0.024 0.276 0.375 0.290 0.024 0.276 0.375 0.290 0.024 0.004 0.004</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.006</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.025</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">3.675</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">3.644</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-47.00335939</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-46.98903227</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-46.99858369</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.6075</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4509012E-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="1.15096"
                        xFract="0.13604679"
                        y3="0.66502"
                        yFract="0.13590303"
                        z3="5.88465"
                        zFract="0.23209377"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.39736"
                        xFract="0.27503763"
                        y3="1.46696"
                        yFract="0.29978693"
                        z3="8.33581"
                        zFract="0.32675599"/>
                  <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="2.5593"
                        xFract="0.13602042"
                        y3="3.11182"
                        yFract="0.63592938"
                        z3="6.01791"
                        zFract="0.23210679"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.80539"
                        xFract="0.27500632"
                        y3="3.91327"
                        yFract="0.79971314"
                        z3="8.46879"
                        zFract="0.32675894"/>
                  <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="3.96774"
                        xFract="0.63383545"
                        y3="0.67575"
                        yFract="0.1380958"
                        z3="5.92731"
                        zFract="0.22848922"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.32299"
                        xFract="0.79889184"
                        y3="1.41112"
                        yFract="0.2883755"
                        z3="8.28996"
                        zFract="0.31948483"/>
                  <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="5.37611"
                        xFract="0.63382459"
                        y3="3.12245"
                        yFract="0.63810172"
                        z3="6.06023"
                        zFract="0.22848871"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.73099"
                        xFract="0.79879098"
                        y3="3.85806"
                        yFract="0.78843047"
                        z3="8.42329"
                        zFract="0.31950113"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.90223"
                        xFract="0.47000879"
                        y3="2.16883"
                        yFract="0.4432206"
                        z3="9.51947"
                        zFract="0.37042826"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.30864"
                        xFract="0.4695468"
                        y3="4.61655"
                        yFract="0.94343496"
                        z3="9.6527"
                        zFract="0.3704427"/>
               </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>
