<?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">2025-05-20T13:04:49.000</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="5.511603"
                        xFract="0.65133695"
                        y3="3.1860571"
                        yFract="0.65110042"
                        z3="10.41316881"
                        zFract="0.40198269"/>
                  <atom elementType="H"
                        id="a2"
                        x3="4.10147401"
                        xFract="0.65108815"
                        y3="0.73884827"
                        yFract="0.15099052"
                        z3="10.27947549"
                        zFract="0.40195618"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.2770712"
                        xFract="0.15081137"
                        y3="0.7392806"
                        yFract="0.15107887"
                        z3="10.14846071"
                        zFract="0.40203482"/>
                  <atom elementType="H"
                        id="a4"
                        x3="2.68695674"
                        xFract="0.15104917"
                        y3="3.18617439"
                        yFract="0.65112439"
                        z3="10.28125423"
                        zFract="0.4020262"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.75959341"
                        xFract="0.56246002"
                        y3="2.75142375"
                        yFract="0.56227905"
                        z3="9.96636786"
                        zFract="0.38602793"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.3501909"
                        xFract="0.56235016"
                        y3="0.30411417"
                        yFract="0.06214856"
                        z3="9.83185905"
                        zFract="0.3859676"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.52622813"
                        xFract="0.06211549"
                        y3="0.30489788"
                        yFract="0.06230872"
                        z3="9.69934418"
                        zFract="0.38598513"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.93590975"
                        xFract="0.0623552"
                        y3="2.75141871"
                        yFract="0.56227802"
                        z3="9.83287524"
                        zFract="0.38600675"/>
                  <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="1.15835976"
                        xFract="0.13685892"
                        y3="0.66990901"
                        yFract="0.13690214"
                        z3="5.84104318"
                        zFract="0.23033327"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="2.84026966"
                        xFract="0.33565476"
                        y3="1.64181522"
                        yFract="0.33552022"
                        z3="8.21548016"
                        zFract="0.32092818"/>
                  <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="2.56703663"
                        xFract="0.13689712"
                        y3="3.1166609"
                        yFract="0.63691866"
                        z3="5.97358685"
                        zFract="0.2303171"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="4.24844437"
                        xFract="0.33562358"
                        y3="4.08837529"
                        yFract="0.83549754"
                        z3="8.34866761"
                        zFract="0.32093887"/>
                  <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="3.98130463"
                        xFract="0.63686315"
                        y3="0.66961726"
                        yFract="0.13684252"
                        z3="5.97365148"
                        zFract="0.23032085"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="5.66344181"
                        xFract="0.83557798"
                        y3="1.6427129"
                        yFract="0.33570367"
                        z3="8.34840852"
                        zFract="0.32092682"/>
                  <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="5.38986494"
                        xFract="0.636852"
                        y3="3.11665072"
                        yFract="0.63691658"
                        z3="6.10646328"
                        zFract="0.2303153"/>
                  <atom elementType="Pd"
                        id="a24"
                        x3="7.07163641"
                        xFract="0.8355915"
                        y3="4.08886908"
                        yFract="0.83559845"
                        z3="8.48129116"
                        zFract="0.32092574"/>
               </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 a20" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" 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 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a16" 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 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="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a22" 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="5.511603"
                        xFract="0.65133695"
                        y3="3.18605708"
                        yFract="0.65110042"
                        z3="10.41316886"
                        zFract="0.40198269"/>
                  <atom elementType="H"
                        id="a2"
                        x3="4.10147399"
                        xFract="0.65108815"
                        y3="0.73884828"
                        yFract="0.15099052"
                        z3="10.27947559"
                        zFract="0.40195618"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.27707122"
                        xFract="0.15081137"
                        y3="0.7392806"
                        yFract="0.15107887"
                        z3="10.14846079"
                        zFract="0.40203482"/>
                  <atom elementType="H"
                        id="a4"
                        x3="2.68695676"
                        xFract="0.15104917"
                        y3="3.1861744"
                        yFract="0.65112439"
                        z3="10.28125431"
                        zFract="0.4020262"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.75959342"
                        xFract="0.56246002"
                        y3="2.75142375"
                        yFract="0.56227905"
                        z3="9.96636792"
                        zFract="0.38602793"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.35019087"
                        xFract="0.56235015"
                        y3="0.30411416"
                        yFract="0.06214856"
                        z3="9.83185902"
                        zFract="0.3859676"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.52622816"
                        xFract="0.06211549"
                        y3="0.30489791"
                        yFract="0.06230873"
                        z3="9.69934426"
                        zFract="0.38598513"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.93590978"
                        xFract="0.0623552"
                        y3="2.75141873"
                        yFract="0.56227802"
                        z3="9.83287527"
                        zFract="0.38600675"/>
                  <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="1.15835975"
                        xFract="0.13685892"
                        y3="0.66990898"
                        yFract="0.13690214"
                        z3="5.84104308"
                        zFract="0.23033327"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="2.84026962"
                        xFract="0.33565476"
                        y3="1.6418152"
                        yFract="0.33552022"
                        z3="8.21548013"
                        zFract="0.32092818"/>
                  <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="2.56703664"
                        xFract="0.13689712"
                        y3="3.11666091"
                        yFract="0.63691866"
                        z3="5.97358682"
                        zFract="0.2303171"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="4.24844436"
                        xFract="0.33562358"
                        y3="4.08837528"
                        yFract="0.83549754"
                        z3="8.34866769"
                        zFract="0.32093887"/>
                  <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="3.98130459"
                        xFract="0.63686314"
                        y3="0.66961724"
                        yFract="0.13684251"
                        z3="5.97365156"
                        zFract="0.23032085"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="5.6634418"
                        xFract="0.83557798"
                        y3="1.6427129"
                        yFract="0.33570367"
                        z3="8.34840857"
                        zFract="0.32092682"/>
                  <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="5.38986496"
                        xFract="0.636852"
                        y3="3.11665073"
                        yFract="0.63691658"
                        z3="6.10646331"
                        zFract="0.2303153"/>
                  <atom elementType="Pd"
                        id="a24"
                        x3="7.07163642"
                        xFract="0.8355915"
                        y3="4.08886906"
                        yFract="0.83559845"
                        z3="8.48129121"
                        zFract="0.32092574"/>
               </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 a20" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" 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 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a16" 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 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="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a22" 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">189.1280</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">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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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               </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">-0.003 -0.003 -0.003 -0.003 0.006 0.006 0.006 0.006 -0.000 0.000 -0.002 -0.004 -0.000 0.000 -0.002 -0.004 -0.000 0.000 -0.002 -0.004 -0.000 0.000 -0.002 -0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="24">0.002 0.002 0.002 0.002 0.166 0.167 0.166 0.166 -0.002 -0.002 -0.004 -0.005 -0.002 -0.002 -0.004 -0.005 -0.002 -0.002 -0.004 -0.005 -0.002 -0.002 -0.004 -0.005</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 0.252 0.359 0.382 0.585 0.251 0.360 0.382 0.585 0.252 0.359 0.382 0.585 0.251 0.360 0.382 0.585</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="24">-0.001 -0.001 -0.001 -0.001 0.172 0.172 0.172 0.172 0.249 0.358 0.376 0.576 0.249 0.358 0.376 0.576 0.249 0.358 0.376 0.576 0.249 0.358 0.376 0.576</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.011</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.622</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">6.310</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">6.922</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-78.09007669</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-78.07214273</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-78.08409870</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-5.3789</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2086661E-05</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>
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                        x3="5.56743"
                        xFract="0.6578506"
                        y3="3.21915"
                        yFract="0.65786326"
                        z3="10.36904"
                        zFract="0.40007963"/>
                  <atom elementType="H"
                        id="a2"
                        x3="4.16017"
                        xFract="0.65801931"
                        y3="0.77283"
                        yFract="0.157935"
                        z3="10.23817"
                        zFract="0.40015949"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.33536"
                        xFract="0.15775629"
                        y3="0.77242"
                        yFract="0.15785122"
                        z3="10.10469"
                        zFract="0.40014138"/>
                  <atom elementType="H"
                        id="a4"
                        x3="2.74429"
                        xFract="0.15790171"
                        y3="3.21856"
                        yFract="0.65774269"
                        z3="10.23626"
                        zFract="0.40008652"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.75292"
                        xFract="0.56162613"
                        y3="2.74801"
                        yFract="0.56158142"
                        z3="10.11281"
                        zFract="0.39189179"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.34472"
                        xFract="0.56154271"
                        y3="0.30253"
                        yFract="0.06182482"
                        z3="9.98261"
                        zFract="0.39199927"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.52078"
                        xFract="0.06157244"
                        y3="0.30076"
                        yFract="0.06146311"
                        z3="9.84894"
                        zFract="0.39197341"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.92909"
                        xFract="0.06145002"
                        y3="2.74845"
                        yFract="0.56167134"
                        z3="9.97966"
                        zFract="0.39188409"/>
                  <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"/>
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                        id="a11"
                        x3="1.15424"
                        xFract="0.13639016"
                        y3="0.66735"
                        yFract="0.13637918"
                        z3="5.84318"
                        zFract="0.23042912"/>
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                        id="a12"
                        x3="2.78395"
                        xFract="0.3289868"
                        y3="1.60938"
                        yFract="0.32889178"
                        z3="8.23431"
                        zFract="0.32182124"/>
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                        id="a13"
                        x3="4.17517"
                        xFract="0.32692336"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.46227"
                        zFract="0.04614041"/>
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                        id="a14"
                        x3="5.47717"
                        xFract="0.48076951"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.85509"
                        zFract="0.1384219"/>
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                        id="a15"
                        x3="2.56248"
                        xFract="0.13636851"
                        y3="3.11393"
                        yFract="0.63636058"
                        z3="5.97641"
                        zFract="0.23044137"/>
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                        id="a16"
                        x3="4.1921"
                        xFract="0.32890028"
                        y3="4.05644"
                        yFract="0.82897127"
                        z3="8.36652"
                        zFract="0.3217924"/>
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                        id="a17"
                        x3="5.58984"
                        xFract="0.82692249"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.46227"
                        zFract="0.04614042"/>
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                        id="a18"
                        x3="6.89184"
                        xFract="0.98076864"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.85509"
                        zFract="0.13842191"/>
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                        id="a19"
                        x3="3.97732"
                        xFract="0.63639368"
                        y3="0.6673"
                        yFract="0.13636897"
                        z3="5.97632"
                        zFract="0.23043742"/>
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                        id="a20"
                        x3="5.6071"
                        xFract="0.8290017"
                        y3="1.60934"
                        yFract="0.32888361"
                        z3="8.36663"
                        zFract="0.32179665"/>
                  <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"/>
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                        id="a23"
                        x3="5.38549"
                        xFract="0.63636269"
                        y3="3.11385"
                        yFract="0.63634423"
                        z3="6.10905"
                        zFract="0.23042986"/>
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                        id="a24"
                        x3="7.01533"
                        xFract="0.82891405"
                        y3="4.05655"
                        yFract="0.82899375"
                        z3="8.50024"
                        zFract="0.3218234"/>
               </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 a20" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" 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 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a16" 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 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="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a22" 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>
