<?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">2025-05-19T11:24:54.000</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="2.86470716"
                        xFract="0.09155104"
                        y3="4.07854241"
                        yFract="0.8334881"
                        z3="10.57589788"
                        zFract="0.41248727"/>
                  <atom elementType="H"
                        id="a2"
                        x3="5.70900617"
                        xFract="0.62370215"
                        y3="3.80003618"
                        yFract="0.77657276"
                        z3="10.73190497"
                        zFract="0.41367151"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.31753392"
                        xFract="0.7932632"
                        y3="1.45684997"
                        yFract="0.29772085"
                        z3="11.22621235"
                        zFract="0.43669334"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.79984756"
                        xFract="0.24091768"
                        y3="4.23799789"
                        yFract="0.86607431"
                        z3="10.33518633"
                        zFract="0.40094369"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.64303718"
                        xFract="0.80459031"
                        y3="3.64838774"
                        yFract="0.74558199"
                        z3="10.48571864"
                        zFract="0.40224963"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.31753392"
                        xFract="0.7932632"
                        y3="1.45684997"
                        yFract="0.29772085"
                        z3="10.24714238"
                        zFract="0.39759794"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.76675236"
                        xFract="0.32692308"
                        y3="1.59974647"
                        yFract="0.32692308"
                        z3="1.32934071"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="4.06875343"
                        xFract="0.48076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.72215375"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="1.1578075"
                        xFract="0.13670455"
                        y3="0.67046376"
                        yFract="0.13701551"
                        z3="5.81095927"
                        zFract="0.22913242"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="2.49637822"
                        xFract="0.29321159"
                        y3="1.46071454"
                        yFract="0.29851061"
                        z3="8.18734688"
                        zFract="0.32064829"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="4.17516701"
                        xFract="0.32692308"
                        y3="4.04641752"
                        yFract="0.82692308"
                        z3="1.46227478"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.47716808"
                        xFract="0.48076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.85508781"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="2.56653497"
                        xFract="0.13645967"
                        y3="3.12008012"
                        yFract="0.63761741"
                        z3="5.95686242"
                        zFract="0.2296465"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="3.90404324"
                        xFract="0.2931996"
                        y3="3.90620096"
                        yFract="0.79826852"
                        z3="8.35366947"
                        zFract="0.32198423"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="5.58984129"
                        xFract="0.82692308"
                        y3="1.59974647"
                        yFract="0.32692308"
                        z3="1.46227478"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.89184235"
                        xFract="0.98076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.85508781"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a17"
                        x3="3.98208211"
                        xFract="0.63772796"
                        y3="0.66248546"
                        yFract="0.13538507"
                        z3="5.96506692"
                        zFract="0.22998435"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="5.31753392"
                        xFract="0.7932632"
                        y3="1.45684997"
                        yFract="0.29772085"
                        z3="8.33667725"
                        zFract="0.32131085"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="6.99825594"
                        xFract="0.82692308"
                        y3="4.04641752"
                        yFract="0.82692308"
                        z3="1.59520884"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="8.300257"
                        xFract="0.98076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.98802188"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a21"
                        x3="5.38106311"
                        xFract="0.63521167"
                        y3="3.11744941"
                        yFract="0.6370798"
                        z3="6.09878353"
                        zFract="0.23002432"/>
                  <atom elementType="Pd"
                        id="a22"
                        x3="6.71856032"
                        xFract="0.79250368"
                        y3="3.898136"
                        yFract="0.79662037"
                        z3="8.49319199"
                        zFract="0.3222722"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <formula concise="H3O3Pd16">
                  <atomArray count="3 3 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1750.7182000000003</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="2.86470715"
                        xFract="0.09155104"
                        y3="4.07854239"
                        yFract="0.8334881"
                        z3="10.57589781"
                        zFract="0.41248727"/>
                  <atom elementType="H"
                        id="a2"
                        x3="5.70900615"
                        xFract="0.62370215"
                        y3="3.80003616"
                        yFract="0.77657276"
                        z3="10.73190509"
                        zFract="0.41367151"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.31753392"
                        xFract="0.7932632"
                        y3="1.45684999"
                        yFract="0.29772085"
                        z3="11.22621235"
                        zFract="0.43669334"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.79984754"
                        xFract="0.24091768"
                        y3="4.23799787"
                        yFract="0.86607431"
                        z3="10.33518633"
                        zFract="0.40094369"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.64303716"
                        xFract="0.80459031"
                        y3="3.64838775"
                        yFract="0.74558199"
                        z3="10.48571851"
                        zFract="0.40224962"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.31753392"
                        xFract="0.7932632"
                        y3="1.45684999"
                        yFract="0.29772085"
                        z3="10.24714236"
                        zFract="0.39759794"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.76675234"
                        xFract="0.32692308"
                        y3="1.59974646"
                        yFract="0.32692308"
                        z3="1.32934066"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="4.06875344"
                        xFract="0.48076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.72215385"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="1.15780751"
                        xFract="0.13670455"
                        y3="0.67046375"
                        yFract="0.13701551"
                        z3="5.81095937"
                        zFract="0.22913242"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="2.49637823"
                        xFract="0.29321159"
                        y3="1.46071456"
                        yFract="0.29851061"
                        z3="8.18734681"
                        zFract="0.32064829"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="4.17516699"
                        xFract="0.32692308"
                        y3="4.04641751"
                        yFract="0.82692308"
                        z3="1.46227473"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.47716809"
                        xFract="0.48076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.85508791"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="2.56653496"
                        xFract="0.13645967"
                        y3="3.12008012"
                        yFract="0.63761741"
                        z3="5.95686249"
                        zFract="0.2296465"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="3.90404323"
                        xFract="0.2931996"
                        y3="3.90620095"
                        yFract="0.79826852"
                        z3="8.3536694"
                        zFract="0.32198423"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="5.58984126"
                        xFract="0.82692308"
                        y3="1.59974646"
                        yFract="0.32692308"
                        z3="1.46227473"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.89184236"
                        xFract="0.98076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.85508791"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a17"
                        x3="3.98208213"
                        xFract="0.63772796"
                        y3="0.66248548"
                        yFract="0.13538507"
                        z3="5.96506702"
                        zFract="0.22998435"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="5.31753392"
                        xFract="0.7932632"
                        y3="1.45684999"
                        yFract="0.29772085"
                        z3="8.33667735"
                        zFract="0.32131085"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="6.99825591"
                        xFract="0.82692308"
                        y3="4.04641751"
                        yFract="0.82692308"
                        z3="1.59520879"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="8.30025701"
                        xFract="0.98076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.98802198"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a21"
                        x3="5.3810631"
                        xFract="0.63521167"
                        y3="3.11744939"
                        yFract="0.6370798"
                        z3="6.09878345"
                        zFract="0.23002432"/>
                  <atom elementType="Pd"
                        id="a22"
                        x3="6.71856035"
                        xFract="0.79250368"
                        y3="3.89813601"
                        yFract="0.79662037"
                        z3="8.49319209"
                        zFract="0.3222722"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <formula concise="H3O3Pd16">
                  <atomArray count="3 3 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1750.7182000000003</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">181.0000</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">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">3 3 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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-0.012546 0.002310 0.023230 0.025275 -0.005319 -0.115775 -0.000588 0.000511 -0.005972 0.004792 0.007163 0.004637 -0.003789 0.013933 -0.011903 0.054996 0.083426 0.037937 -0.003450 0.001680 -0.009022 0.000682 -0.001159 0.001600 0.030617 -0.009819 0.039527 -0.056834 -0.103796 0.020253 0.004529 -0.000414 0.000296 0.000368 -0.003320 0.010586 0.001717 0.003119 0.000112 0.006035 -0.022806 -0.010268 -0.002527 -0.003981 -0.002101 -0.000851 0.000756 0.005517 0.012952 0.027017 0.012224 0.001633 0.002700 -0.000583 -0.009708 0.011175 0.030004 -0.044630 0.014308 -0.022192 0.000952 0.002915 -0.001748 -0.001196 -0.008772 0.007561 -0.013567 0.002074 0.022541 0.024032 -0.005394 -0.116569 0.000272 -0.000267 -0.004323 0.003906 0.003992 0.002301 -0.004759 0.013729 -0.012694 0.053623 0.083064 0.037645 -0.004529 0.000895 -0.005880 -0.002254 -0.002668 -0.000191 0.029626 -0.010060 0.038532 -0.057226 -0.103895 0.019410 0.005000 -0.007040 -0.001622 0.001501 -0.000863 0.002325 0.001447 0.003263 0.000890 0.006967 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0.013553 -0.012450 0.054083 0.082939 0.037679 -0.004429 0.000348 -0.005905 -0.002341 -0.002850 0.000242 0.029975 -0.010213 0.038836 -0.057046 -0.104102 0.019617 0.004824 -0.003282 -0.001763 0.001555 -0.001015 0.004023 0.002113 0.002555 0.000676 0.004001 0.004201 0.000759 -0.002263 -0.004583 -0.002179 -0.004426 0.004936 0.006886 0.004987 -0.004597 0.002081 0.002418 0.002801 0.000472 -0.009202 0.010740 0.030274 -0.043975 0.014123 -0.022277 0.001541 0.002240 -0.000922 0.001928 -0.005493 0.004300 -0.013036 0.001596 0.022815 0.024377 -0.005929 -0.116699 0.001113 -0.000158 -0.003021 0.003498 0.004098 0.001401 -0.004238 0.013299 -0.012350 0.054100 0.082572 0.037596 -0.003215 0.000881 -0.005210 -0.000158 -0.003223 -0.000810 0.030179 -0.010533 0.038697 -0.056457 -0.104294 0.019351 0.003989 -0.005159 -0.001265 0.002726 -0.000074 -0.000574</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="22">-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.001 -0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="22">0.000 0.000 0.000 0.010 0.006 -0.001 -0.002 -0.003 -0.003 -0.001 -0.003 -0.004 -0.004 -0.001 -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="22">0.000 0.000 0.000 0.000 0.000 0.000 0.396 0.453 0.352 0.076 0.396 0.459 0.226 0.078 0.386 0.432 0.289 0.058 0.391 0.434 0.306 0.066</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="22">0.000 0.000 0.000 0.010 0.006 -0.001 0.394 0.449 0.349 0.075 0.394 0.455 0.223 0.077 0.385 0.428 0.286 0.055 0.389 0.430 0.303 0.063</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.029</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">4.799</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">4.771</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-61.08135066</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-61.07484781</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-61.07918304</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.4464</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9793952E-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>
                  <atom elementType="H"
                        id="a1"
                        x3="0.78088"
                        xFract="0.07384563"
                        y3="0.63222"
                        yFract="0.12920004"
                        z3="10.06129"
                        zFract="0.39960337"/>
                  <atom elementType="H"
                        id="a2"
                        x3="6.7989"
                        xFract="0.74317577"
                        y3="4.52153"
                        yFract="0.92401674"
                        z3="10.83646"
                        zFract="0.4150128"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.41677"
                        xFract="0.71598082"
                        y3="2.38726"
                        yFract="0.4878588"
                        z3="10.62875"
                        zFract="0.41163785"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.61408"
                        xFract="0.26839854"
                        y3="0.17138"
                        yFract="0.0350231"
                        z3="9.74304"
                        zFract="0.38582964"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.86068"
                        xFract="0.84625372"
                        y3="3.61782"
                        yFract="0.73933519"
                        z3="10.48039"
                        zFract="0.40166085"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.01332"
                        xFract="0.73222035"
                        y3="1.52711"
                        yFract="0.31207914"
                        z3="10.37708"
                        zFract="0.40328212"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.76675"
                        xFract="0.3269223"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.32934"
                        zFract="0.04614058"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="4.06875"
                        xFract="0.48076845"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.72215"
                        zFract="0.13842167"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="1.12048"
                        xFract="0.1301815"
                        y3="0.6696"
                        yFract="0.13683899"
                        z3="5.80536"
                        zFract="0.22897996"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="2.33748"
                        xFract="0.26734503"
                        y3="1.43839"
                        yFract="0.29394838"
                        z3="8.21423"
                        zFract="0.32204481"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="4.17517"
                        xFract="0.32692336"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.46227"
                        zFract="0.04614041"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.47717"
                        xFract="0.48076951"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.85509"
                        zFract="0.1384219"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="2.56995"
                        xFract="0.14013943"
                        y3="3.08992"
                        yFract="0.63145391"
                        z3="6.0108"
                        zFract="0.23182666"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="3.75115"
                        xFract="0.26521732"
                        y3="3.91506"
                        yFract="0.80007895"
                        z3="8.35729"
                        zFract="0.32240665"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="5.58984"
                        xFract="0.82692249"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.46227"
                        zFract="0.04614042"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.89184"
                        xFract="0.98076864"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.85509"
                        zFract="0.13842191"/>
                  <atom elementType="Pd"
                        id="a17"
                        x3="3.96181"
                        xFract="0.6349364"
                        y3="0.65465"
                        yFract="0.13378382"
                        z3="5.96069"
                        zFract="0.22985621"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="5.09874"
                        xFract="0.75050258"
                        y3="1.49618"
                        yFract="0.30575831"
                        z3="8.33913"
                        zFract="0.32177743"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="6.99826"
                        xFract="0.82692355"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.59521"
                        zFract="0.04614065"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="8.30026"
                        xFract="0.9807697"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.98802"
                        zFract="0.13842174"/>
                  <atom elementType="Pd"
                        id="a21"
                        x3="5.37659"
                        xFract="0.63415328"
                        y3="3.12006"
                        yFract="0.6376133"
                        z3="6.0913"
                        zFract="0.22973107"/>
                  <atom elementType="Pd"
                        id="a22"
                        x3="6.64898"
                        xFract="0.78462805"
                        y3="3.85451"
                        yFract="0.78770499"
                        z3="8.48878"
                        zFract="0.32227428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a21" 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 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
               </bondArray>
               <formula concise="H3O3Pd16">
                  <atomArray count="3 3 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1750.7182000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
