<?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">2025-05-21T01:47:21.000</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="H"
                        id="a1"
                        x3="3.27446019"
                        xFract="0.10743354"
                        y3="4.63457513"
                        yFract="0.94711856"
                        z3="10.55150176"
                        zFract="0.41013814"/>
                  <atom elementType="H"
                        id="a2"
                        x3="6.0979976"
                        xFract="0.60763367"
                        y3="4.63339128"
                        yFract="0.94687663"
                        z3="10.68419582"
                        zFract="0.410129"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.67615193"
                        xFract="0.78243029"
                        y3="2.1860882"
                        yFract="0.44674747"
                        z3="10.59504419"
                        zFract="0.41002294"/>
                  <atom elementType="H"
                        id="a4"
                        x3="2.85348189"
                        xFract="0.28255126"
                        y3="2.18562936"
                        yFract="0.4466537"
                        z3="10.46204849"
                        zFract="0.41002019"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.68869077"
                        xFract="0.26929708"
                        y3="3.76654101"
                        yFract="0.76972771"
                        z3="10.32754021"
                        zFract="0.40135994"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.51265415"
                        xFract="0.76953529"
                        y3="3.76572363"
                        yFract="0.76956067"
                        z3="10.46024828"
                        zFract="0.40135016"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.27834176"
                        xFract="0.80027581"
                        y3="1.31998339"
                        yFract="0.26975089"
                        z3="10.33698695"
                        zFract="0.40140803"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.45565972"
                        xFract="0.30036941"
                        y3="1.31977214"
                        yFract="0.26970772"
                        z3="10.20433751"
                        zFract="0.40141886"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="2.76675236"
                        xFract="0.32692308"
                        y3="1.59974647"
                        yFract="0.32692308"
                        z3="1.32934071"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="4.06875343"
                        xFract="0.48076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.72215375"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="1.13920205"
                        xFract="0.13436085"
                        y3="0.66113074"
                        yFract="0.13510822"
                        z3="5.83475647"
                        zFract="0.2301278"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="2.46315897"
                        xFract="0.29909861"
                        y3="1.34526425"
                        yFract="0.27491727"
                        z3="8.21349519"
                        zFract="0.3218804"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="4.17516701"
                        xFract="0.32692308"
                        y3="4.04641752"
                        yFract="0.82692308"
                        z3="1.46227478"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="5.47716808"
                        xFract="0.48076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.85508781"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="2.54419307"
                        xFract="0.13379854"
                        y3="3.10736971"
                        yFract="0.63501992"
                        z3="5.96734501"
                        zFract="0.23012091"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="3.83365694"
                        xFract="0.29241917"
                        y3="3.79158201"
                        yFract="0.77484507"
                        z3="8.34299313"
                        zFract="0.32181487"/>
                  <atom elementType="Pd"
                        id="a17"
                        x3="5.58984129"
                        xFract="0.82692308"
                        y3="1.59974647"
                        yFract="0.32692308"
                        z3="1.46227478"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="6.89184235"
                        xFract="0.98076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.85508781"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="3.96228714"
                        xFract="0.6343791"
                        y3="0.66094509"
                        yFract="0.13507028"
                        z3="5.96763922"
                        zFract="0.23012596"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="5.2861155"
                        xFract="0.79906074"
                        y3="1.34540572"
                        yFract="0.27494618"
                        z3="8.34616868"
                        zFract="0.32187009"/>
                  <atom elementType="Pd"
                        id="a21"
                        x3="6.99825594"
                        xFract="0.82692308"
                        y3="4.04641752"
                        yFract="0.82692308"
                        z3="1.59520884"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a22"
                        x3="8.300257"
                        xFract="0.98076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.98802188"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a23"
                        x3="5.36694515"
                        xFract="0.63372397"
                        y3="3.10751597"
                        yFract="0.63504981"
                        z3="6.10046754"
                        zFract="0.23012891"/>
                  <atom elementType="Pd"
                        id="a24"
                        x3="6.65693108"
                        xFract="0.79246315"
                        y3="3.79147239"
                        yFract="0.77482267"
                        z3="8.47575538"
                        zFract="0.32180778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
               </bondArray>
               <formula concise="H4O4Pd16">
                  <atomArray count="4 4 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1766.7176000000004</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="H"
                        id="a1"
                        x3="3.27446016"
                        xFract="0.10743354"
                        y3="4.63457512"
                        yFract="0.94711856"
                        z3="10.55150171"
                        zFract="0.41013814"/>
                  <atom elementType="H"
                        id="a2"
                        x3="6.09799763"
                        xFract="0.60763367"
                        y3="4.6333913"
                        yFract="0.94687663"
                        z3="10.68419574"
                        zFract="0.410129"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.67615197"
                        xFract="0.78243029"
                        y3="2.18608823"
                        yFract="0.44674748"
                        z3="10.59504427"
                        zFract="0.41002294"/>
                  <atom elementType="H"
                        id="a4"
                        x3="2.85348189"
                        xFract="0.28255126"
                        y3="2.18562937"
                        yFract="0.4466537"
                        z3="10.46204856"
                        zFract="0.41002019"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.68869076"
                        xFract="0.26929708"
                        y3="3.76654101"
                        yFract="0.76972771"
                        z3="10.32754034"
                        zFract="0.40135994"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.51265414"
                        xFract="0.76953529"
                        y3="3.76572365"
                        yFract="0.76956067"
                        z3="10.46024838"
                        zFract="0.40135016"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.27834175"
                        xFract="0.80027581"
                        y3="1.3199834"
                        yFract="0.26975089"
                        z3="10.33698698"
                        zFract="0.40140803"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.45565969"
                        xFract="0.30036941"
                        y3="1.31977213"
                        yFract="0.26970772"
                        z3="10.20433764"
                        zFract="0.40141887"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="2.76675234"
                        xFract="0.32692308"
                        y3="1.59974646"
                        yFract="0.32692308"
                        z3="1.32934066"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="4.06875344"
                        xFract="0.48076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.72215385"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="1.13920208"
                        xFract="0.13436085"
                        y3="0.66113076"
                        yFract="0.13510822"
                        z3="5.83475657"
                        zFract="0.2301278"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="2.46315893"
                        xFract="0.29909861"
                        y3="1.34526424"
                        yFract="0.27491727"
                        z3="8.21349526"
                        zFract="0.3218804"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="4.17516699"
                        xFract="0.32692308"
                        y3="4.04641751"
                        yFract="0.82692308"
                        z3="1.46227473"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="5.47716809"
                        xFract="0.48076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.85508791"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="2.54419308"
                        xFract="0.13379854"
                        y3="3.10736974"
                        yFract="0.63501993"
                        z3="5.96734491"
                        zFract="0.23012091"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="3.83365695"
                        xFract="0.29241917"
                        y3="3.79158201"
                        yFract="0.77484507"
                        z3="8.34299308"
                        zFract="0.32181487"/>
                  <atom elementType="Pd"
                        id="a17"
                        x3="5.58984126"
                        xFract="0.82692308"
                        y3="1.59974646"
                        yFract="0.32692308"
                        z3="1.46227473"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="6.89184236"
                        xFract="0.98076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.85508791"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="3.96228714"
                        xFract="0.6343791"
                        y3="0.66094509"
                        yFract="0.13507028"
                        z3="5.96763917"
                        zFract="0.23012596"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="5.28611551"
                        xFract="0.79906074"
                        y3="1.34540574"
                        yFract="0.27494619"
                        z3="8.3461686"
                        zFract="0.32187009"/>
                  <atom elementType="Pd"
                        id="a21"
                        x3="6.99825591"
                        xFract="0.82692308"
                        y3="4.04641751"
                        yFract="0.82692308"
                        z3="1.59520879"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a22"
                        x3="8.30025701"
                        xFract="0.98076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.98802198"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a23"
                        x3="5.36694516"
                        xFract="0.63372397"
                        y3="3.10751597"
                        yFract="0.63504981"
                        z3="6.10046752"
                        zFract="0.23012891"/>
                  <atom elementType="Pd"
                        id="a24"
                        x3="6.6569311"
                        xFract="0.79246315"
                        y3="3.79147238"
                        yFract="0.77482267"
                        z3="8.47575546"
                        zFract="0.32180778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
               </bondArray>
               <formula concise="H4O4Pd16">
                  <atomArray count="4 4 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1766.7176000000004</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">187.6240</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="3">PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE Pd 05Jan2001</array>
                  <array dictRef="cc:atomType" size="3">H O Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">1.000 16.000 106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">1.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">4 4 16</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="eigenvalues">
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                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
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-0.000613 -0.053774 -0.000503 0.001519 0.001418 0.001385 -0.000139 0.005636</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="24">-0.002 -0.002 0.001 0.001 0.002 0.002 -0.001 -0.001 0.001 -0.000 0.001 -0.000 0.001 -0.000 0.001 -0.001 0.001 -0.000 0.001 -0.000 0.001 -0.000 0.001 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="24">0.001 0.001 -0.000 -0.000 0.132 0.132 -0.070 -0.070 -0.003 -0.004 -0.003 -0.002 -0.003 -0.004 -0.003 -0.002 -0.003 -0.004 -0.003 -0.002 -0.003 -0.004 -0.003 -0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="24">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.436 0.445 0.262 0.002 0.439 0.447 0.285 0.113 0.436 0.445 0.262 0.002 0.439 0.447 0.286 0.113</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="24">-0.000 -0.000 0.001 0.001 0.135 0.135 -0.072 -0.072 0.434 0.441 0.260 -0.001 0.437 0.443 0.283 0.111 0.434 0.441 0.259 -0.001 0.437 0.443 0.283 0.111</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.005</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.079</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">4.860</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">4.943</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-67.25634624</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-67.25787499</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-67.25685582</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.2201</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1571771E-03</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="H"
                        id="a1"
                        x3="3.29989"
                        xFract="0.11197365"
                        y3="4.63422"
                        yFract="0.94704599"
                        z3="10.57722"
                        zFract="0.41111767"/>
                  <atom elementType="H"
                        id="a2"
                        x3="6.12204"
                        xFract="0.61172477"
                        y3="4.63503"
                        yFract="0.94721152"
                        z3="10.7100"
                        zFract="0.4111124"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.6473"
                        xFract="0.77902375"
                        y3="2.16938"
                        yFract="0.44333299"
                        z3="10.62087"
                        zFract="0.41112661"/>
                  <atom elementType="H"
                        id="a4"
                        x3="2.82383"
                        xFract="0.27889101"
                        y3="2.17002"
                        yFract="0.44346378"
                        z3="10.48804"
                        zFract="0.41113079"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.69126"
                        xFract="0.27008969"
                        y3="3.76323"
                        yFract="0.76905107"
                        z3="10.32286"
                        zFract="0.40117182"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.5143"
                        xFract="0.76996887"
                        y3="3.76433"
                        yFract="0.76927587"
                        z3="10.45632"
                        zFract="0.40119172"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.27141"
                        xFract="0.80041769"
                        y3="1.30655"
                        yFract="0.26700565"
                        z3="10.32455"
                        zFract="0.40093905"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.44696"
                        xFract="0.30008691"
                        y3="1.30743"
                        yFract="0.26718549"
                        z3="10.1913"
                        zFract="0.40092803"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="2.76675"
                        xFract="0.3269223"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.32934"
                        zFract="0.04614058"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="4.06875"
                        xFract="0.48076845"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.72215"
                        zFract="0.13842167"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="1.14711"
                        xFract="0.13514266"
                        y3="0.6672"
                        yFract="0.13634853"
                        z3="5.83069"
                        zFract="0.22994395"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="2.47447"
                        xFract="0.29984221"
                        y3="1.35762"
                        yFract="0.27744228"
                        z3="8.2084"
                        zFract="0.32164224"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="4.17517"
                        xFract="0.32692336"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.46227"
                        zFract="0.04614041"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="5.47717"
                        xFract="0.48076951"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.85509"
                        zFract="0.1384219"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="2.55239"
                        xFract="0.13449378"
                        y3="3.11479"
                        yFract="0.63653633"
                        z3="5.96708"
                        zFract="0.23008685"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="3.83721"
                        xFract="0.29177833"
                        y3="3.80404"
                        yFract="0.77739098"
                        z3="8.34588"
                        zFract="0.32190992"/>
                  <atom elementType="Pd"
                        id="a17"
                        x3="5.58984"
                        xFract="0.82692249"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.46227"
                        zFract="0.04614042"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="6.89184"
                        xFract="0.98076864"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.85509"
                        zFract="0.13842191"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="3.97014"
                        xFract="0.63514241"
                        y3="0.6671"
                        yFract="0.13632809"
                        z3="5.96374"
                        zFract="0.2299488"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="5.29748"
                        xFract="0.79983129"
                        y3="1.35759"
                        yFract="0.27743615"
                        z3="8.34144"
                        zFract="0.32164665"/>
                  <atom elementType="Pd"
                        id="a21"
                        x3="6.99826"
                        xFract="0.82692355"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.59521"
                        zFract="0.04614065"/>
                  <atom elementType="Pd"
                        id="a22"
                        x3="8.30026"
                        xFract="0.9807697"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.98802"
                        zFract="0.13842174"/>
                  <atom elementType="Pd"
                        id="a23"
                        x3="5.37566"
                        xFract="0.63451668"
                        y3="3.11488"
                        yFract="0.63655472"
                        z3="6.09992"
                        zFract="0.23008265"/>
                  <atom elementType="Pd"
                        id="a24"
                        x3="6.66045"
                        xFract="0.79180712"
                        y3="3.80402"
                        yFract="0.77738689"
                        z3="8.47899"
                        zFract="0.32191668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
               </bondArray>
               <formula concise="H4O4Pd16">
                  <atomArray count="4 4 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1766.7176000000004</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
