<?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">2025-05-28T23:24:10.000</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="1.14606933"
                        xFract="0.13520219"
                        y3="0.66480823"
                        yFract="0.13585975"
                        z3="5.85242038"
                        zFract="0.23081623"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.39744615"
                        xFract="0.27718409"
                        y3="1.44605629"
                        yFract="0.29551506"
                        z3="8.24808349"
                        zFract="0.32327553"/>
                  <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="2.55110537"
                        xFract="0.13504465"
                        y3="3.10715524"
                        yFract="0.63497609"
                        z3="5.98502429"
                        zFract="0.2308141"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.85760307"
                        xFract="0.2895624"
                        y3="3.8612012"
                        yFract="0.7890724"
                        z3="8.36656256"
                        zFract="0.32263531"/>
                  <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="3.97165863"
                        xFract="0.63574082"
                        y3="0.66386871"
                        yFract="0.13566775"
                        z3="5.93667768"
                        zFract="0.22886883"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.32655441"
                        xFract="0.79584503"
                        y3="1.44719648"
                        yFract="0.29574807"
                        z3="8.38298635"
                        zFract="0.32315356"/>
                  <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="5.38024226"
                        xFract="0.63604278"
                        y3="3.10787157"
                        yFract="0.63512248"
                        z3="6.11807883"
                        zFract="0.23080676"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.68188814"
                        xFract="0.79581614"
                        y3="3.80193974"
                        yFract="0.77696177"
                        z3="8.51526428"
                        zFract="0.32332711"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.80784334"
                        xFract="0.45153461"
                        y3="2.18606609"
                        yFract="0.44674295"
                        z3="9.48551154"
                        zFract="0.36923099"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.22221095"
                        xFract="0.4506559"
                        y3="4.65169727"
                        yFract="0.95061763"
                        z3="9.61720538"
                        zFract="0.36914966"/>
                  <atom elementType="O"
                        id="a19"
                        x3="8.02865109"
                        xFract="0.94738192"
                        y3="4.65488793"
                        yFract="0.95126967"
                        z3="9.75120489"
                        zFract="0.36922004"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" 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="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" 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"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="O3Pd16">
                  <atomArray count="3 16" elementType="O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1750.7182</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="1.14606932"
                        xFract="0.13520219"
                        y3="0.66480823"
                        yFract="0.13585975"
                        z3="5.85242033"
                        zFract="0.23081623"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.39744617"
                        xFract="0.27718409"
                        y3="1.44605628"
                        yFract="0.29551506"
                        z3="8.24808357"
                        zFract="0.32327553"/>
                  <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="2.55110539"
                        xFract="0.13504466"
                        y3="3.10715523"
                        yFract="0.63497609"
                        z3="5.98502421"
                        zFract="0.2308141"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.85760305"
                        xFract="0.2895624"
                        y3="3.8612012"
                        yFract="0.7890724"
                        z3="8.36656249"
                        zFract="0.32263531"/>
                  <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="3.9716586"
                        xFract="0.63574082"
                        y3="0.66386871"
                        yFract="0.13566775"
                        z3="5.93667765"
                        zFract="0.22886883"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.32655442"
                        xFract="0.79584503"
                        y3="1.4471965"
                        yFract="0.29574807"
                        z3="8.3829863"
                        zFract="0.32315356"/>
                  <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="5.38024227"
                        xFract="0.63604278"
                        y3="3.10787157"
                        yFract="0.63512248"
                        z3="6.11807878"
                        zFract="0.23080676"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.68188814"
                        xFract="0.79581614"
                        y3="3.80193974"
                        yFract="0.77696177"
                        z3="8.51526418"
                        zFract="0.32332711"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.80784333"
                        xFract="0.45153461"
                        y3="2.18606609"
                        yFract="0.44674295"
                        z3="9.48551154"
                        zFract="0.36923099"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.22221093"
                        xFract="0.4506559"
                        y3="4.65169727"
                        yFract="0.95061763"
                        z3="9.61720528"
                        zFract="0.36914966"/>
                  <atom elementType="O"
                        id="a19"
                        x3="8.0286511"
                        xFract="0.94738192"
                        y3="4.65488793"
                        yFract="0.95126967"
                        z3="9.75120482"
                        zFract="0.36922004"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" 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="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" 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"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="O3Pd16">
                  <atomArray count="3 16" elementType="O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1750.7182</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">178.0000</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">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</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 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="57"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">0.000930 0.006285 0.010348 -0.001844 0.083475 -0.033006 -0.002399 -0.001421 -0.000787 -0.000575 -0.000051 -0.001597 0.001287 0.000864 0.079491 -0.072016 -0.041603 -0.037034 0.003641 0.003086 -0.003425 0.003220 -0.001318 0.002689 0.009346 0.005627 0.011210 -0.003253 -0.002682 -0.007698 0.001736 0.000050 -0.001623 0.000225 -0.003542 -0.000063 0.005767 -0.002104 0.010224 0.071335 -0.043397 -0.032798 -0.003646 -0.000737 0.000614 -0.001038 -0.001643 -0.000334 0.001858 0.003099 0.001874 -0.008555 -0.001857 0.000074 -0.006019 -0.002129 0.001844</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.001 0.000 -0.001 -0.001 -0.001 0.000 -0.001 -0.001 0.001 0.000 -0.001 -0.001 0.001 0.000 -0.001 -0.001 0.001 0.001 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">-0.002 -0.003 -0.004 -0.000 -0.002 -0.003 -0.004 0.002 -0.002 -0.003 -0.003 -0.000 -0.002 -0.003 -0.004 -0.000 0.036 0.036 0.036</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.389 0.417 0.323 0.092 0.397 0.415 0.323 0.076 0.389 0.396 0.433 0.092 0.389 0.417 0.323 0.092 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.387 0.414 0.319 0.092 0.394 0.412 0.319 0.077 0.387 0.393 0.429 0.091 0.387 0.414 0.319 0.092 0.037 0.037 0.037</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.002</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.076</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">4.963</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">5.038</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-46.61007783</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-46.59538046</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-46.60517871</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.4611</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="1.14607"
                        xFract="0.13520213"
                        y3="0.66481"
                        yFract="0.13586011"
                        z3="5.85242"
                        zFract="0.23081621"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.39745"
                        xFract="0.27718439"
                        y3="1.44606"
                        yFract="0.29551582"
                        z3="8.24808"
                        zFract="0.32327538"/>
                  <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="2.55111"
                        xFract="0.13504498"
                        y3="3.10716"
                        yFract="0.63497706"
                        z3="5.98502"
                        zFract="0.23081391"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.8576"
                        xFract="0.28956198"
                        y3="3.8612"
                        yFract="0.78907216"
                        z3="8.36656"
                        zFract="0.32263521"/>
                  <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="3.97166"
                        xFract="0.63574093"
                        y3="0.66387"
                        yFract="0.13566801"
                        z3="5.93668"
                        zFract="0.22886892"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.32655"
                        xFract="0.79584389"
                        y3="1.4472"
                        yFract="0.29574879"
                        z3="8.38299"
                        zFract="0.32315371"/>
                  <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="5.38024"
                        xFract="0.63604254"
                        y3="3.10787"
                        yFract="0.63512216"
                        z3="6.11808"
                        zFract="0.23080681"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.68189"
                        xFract="0.79581644"
                        y3="3.80194"
                        yFract="0.77696182"
                        z3="8.51526"
                        zFract="0.32332694"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.80784"
                        xFract="0.45153362"
                        y3="2.18607"
                        yFract="0.44674375"
                        z3="9.48551"
                        zFract="0.36923093"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.22221"
                        xFract="0.45065545"
                        y3="4.6517"
                        yFract="0.95061819"
                        z3="9.61721"
                        zFract="0.36914984"/>
                  <atom elementType="O"
                        id="a19"
                        x3="8.02865"
                        xFract="0.94738152"
                        y3="4.65489"
                        yFract="0.95127009"
                        z3="9.7512"
                        zFract="0.36921984"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" 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="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" 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"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="O3Pd16">
                  <atomArray count="3 16" elementType="O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1750.7182</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
