<?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">2025-05-20T04:02:48.000</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="5.26230289"
                        xFract="0.60131381"
                        y3="3.24362629"
                        yFract="0.66286522"
                        z3="10.48482421"
                        zFract="0.40525014"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.90924311"
                        xFract="0.628265"
                        y3="0.62876774"
                        yFract="0.12849454"
                        z3="10.33231024"
                        zFract="0.40454706"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.20648184"
                        xFract="0.16347979"
                        y3="0.49239676"
                        yFract="0.10062586"
                        z3="10.21804804"
                        zFract="0.40521466"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.60940438"
                        xFract="0.545263"
                        y3="2.65919404"
                        yFract="0.54343105"
                        z3="10.04979571"
                        zFract="0.38974197"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.16961482"
                        xFract="0.54091485"
                        y3="0.20066764"
                        yFract="0.0410083"
                        z3="9.86491693"
                        zFract="0.38773964"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.37356424"
                        xFract="0.04364118"
                        y3="0.22089711"
                        yFract="0.04514238"
                        z3="9.7825129"
                        zFract="0.38968453"/>
                  <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="1.13733444"
                        xFract="0.13477568"
                        y3="0.65381754"
                        yFract="0.1336137"
                        z3="5.88457189"
                        zFract="0.23212845"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="2.70403878"
                        xFract="0.32242527"
                        y3="1.53491811"
                        yFract="0.3136748"
                        z3="8.16437871"
                        zFract="0.31926001"/>
                  <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="2.54750377"
                        xFract="0.13460807"
                        y3="3.10518077"
                        yFract="0.63457259"
                        z3="5.96869096"
                        zFract="0.23017081"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="4.02481116"
                        xFract="0.30917633"
                        y3="3.95929"
                        yFract="0.80911776"
                        z3="8.41451033"
                        zFract="0.32412888"/>
                  <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="3.99851947"
                        xFract="0.6389479"
                        y3="0.67907443"
                        yFract="0.13877518"
                        z3="5.89572914"
                        zFract="0.22716667"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="5.59076294"
                        xFract="0.82708644"
                        y3="1.59974525"
                        yFract="0.32692283"
                        z3="8.4640708"
                        zFract="0.32572872"/>
                  <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="5.3661479"
                        xFract="0.63393056"
                        y3="3.10410468"
                        yFract="0.63435268"
                        z3="6.15078144"
                        zFract="0.23214321"/>
                  <atom elementType="Pd"
                        id="a22"
                        x3="6.91077828"
                        xFract="0.81373071"
                        y3="4.02384948"
                        yFract="0.82231109"
                        z3="8.4300886"
                        zFract="0.31925431"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a13" 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 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" 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 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="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="5.26230288"
                        xFract="0.60131381"
                        y3="3.2436263"
                        yFract="0.66286522"
                        z3="10.48482411"
                        zFract="0.40525014"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.90924312"
                        xFract="0.628265"
                        y3="0.62876775"
                        yFract="0.12849454"
                        z3="10.33231021"
                        zFract="0.40454706"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.20648185"
                        xFract="0.16347979"
                        y3="0.49239677"
                        yFract="0.10062586"
                        z3="10.21804797"
                        zFract="0.40521466"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.60940438"
                        xFract="0.545263"
                        y3="2.65919402"
                        yFract="0.54343105"
                        z3="10.04979564"
                        zFract="0.38974197"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.16961483"
                        xFract="0.54091485"
                        y3="0.20066765"
                        yFract="0.0410083"
                        z3="9.86491703"
                        zFract="0.38773964"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.37356424"
                        xFract="0.04364118"
                        y3="0.22089712"
                        yFract="0.04514238"
                        z3="9.78251296"
                        zFract="0.38968453"/>
                  <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="1.13733443"
                        xFract="0.13477568"
                        y3="0.65381754"
                        yFract="0.1336137"
                        z3="5.88457199"
                        zFract="0.23212845"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="2.70403881"
                        xFract="0.32242527"
                        y3="1.53491813"
                        yFract="0.3136748"
                        z3="8.16437876"
                        zFract="0.31926001"/>
                  <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="2.54750377"
                        xFract="0.13460807"
                        y3="3.10518079"
                        yFract="0.63457259"
                        z3="5.96869086"
                        zFract="0.23017081"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="4.02481114"
                        xFract="0.30917632"
                        y3="3.95929002"
                        yFract="0.80911776"
                        z3="8.4145103"
                        zFract="0.32412888"/>
                  <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="3.99851946"
                        xFract="0.6389479"
                        y3="0.67907443"
                        yFract="0.13877518"
                        z3="5.89572914"
                        zFract="0.22716667"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="5.59076292"
                        xFract="0.82708644"
                        y3="1.59974523"
                        yFract="0.32692283"
                        z3="8.46407075"
                        zFract="0.32572872"/>
                  <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="5.36614789"
                        xFract="0.63393056"
                        y3="3.10410469"
                        yFract="0.63435268"
                        z3="6.15078139"
                        zFract="0.23214321"/>
                  <atom elementType="Pd"
                        id="a22"
                        x3="6.91077829"
                        xFract="0.81373071"
                        y3="4.02384948"
                        yFract="0.82231109"
                        z3="8.43008865"
                        zFract="0.31925431"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a13" 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 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" 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 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="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">181.7240</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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0.001039 0.000716 -0.002036 0.001289 0.001999 -0.002838 0.005785 0.001617 -0.001938 -0.000173 -0.003530 0.004003 -0.005808 -0.005596 -0.000909 -0.004763 -0.001889 -0.005843 0.011100 0.019319 -0.045902 0.009182 0.102239 -0.018742 -0.001526 -0.000965 -0.000997 0.002748 -0.000064 0.008171 -0.010984 -0.005863 0.027460 -0.096629 -0.055366 0.019463 -0.005161 -0.002032 0.001052 0.003434 0.000832 0.006155 0.019370 0.011797 -0.047886 -0.040727 -0.023102 0.114285 -0.002551 -0.001366 -0.000147 0.001787 0.000767 0.005138 0.021806 0.000642 -0.045869 0.092659 -0.042190 -0.018873 -0.001724 -0.000382 0.000120 -0.000152 0.002413 0.006133</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">-0.004 -0.002 -0.004 0.007 0.004 0.007 -0.000 -0.000 -0.002 -0.004 -0.002 0.000 -0.001 -0.004 -0.000 -0.000 -0.001 -0.005 -0.000 -0.000 -0.002 -0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="22">0.003 0.002 0.003 0.213 0.122 0.213 -0.003 -0.004 -0.005 -0.005 -0.002 -0.003 -0.005 -0.005 -0.002 -0.003 -0.006 -0.004 -0.003 -0.004 -0.005 -0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="22">0.000 0.000 0.000 0.000 0.000 0.000 0.304 0.473 0.423 0.571 0.338 0.412 0.428 0.655 0.317 0.428 0.492 0.603 0.304 0.473 0.423 0.571</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="22">-0.001 -0.001 -0.001 0.220 0.126 0.220 0.301 0.469 0.417 0.562 0.334 0.409 0.422 0.645 0.314 0.425 0.485 0.594 0.301 0.469 0.416 0.562</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.016</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.493</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">7.214</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">7.691</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-66.04402311</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-66.04966941</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-66.04590521</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.5118</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.7441031E-06</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="5.26611"
                        xFract="0.59300463"
                        y3="3.33174"
                        yFract="0.68087208"
                        z3="10.43656"
                        zFract="0.40321994"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.95811"
                        xFract="0.63401091"
                        y3="0.6573"
                        yFract="0.13432537"
                        z3="10.31911"
                        zFract="0.40389706"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.28323"
                        xFract="0.18097313"
                        y3="0.45414"
                        yFract="0.09280774"
                        z3="10.17056"
                        zFract="0.40321569"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.61305"
                        xFract="0.54496908"
                        y3="2.66841"
                        yFract="0.54531442"
                        z3="10.13725"
                        zFract="0.39321725"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.17266"
                        xFract="0.54117663"
                        y3="0.20339"
                        yFract="0.04156464"
                        z3="9.96818"
                        zFract="0.39185437"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.3834"
                        xFract="0.04570406"
                        y3="0.21775"
                        yFract="0.04449924"
                        z3="9.87001"
                        zFract="0.39316332"/>
                  <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="1.1363"
                        xFract="0.13460037"
                        y3="0.65374"
                        yFract="0.13359785"
                        z3="5.87307"
                        zFract="0.2316712"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="2.65731"
                        xFract="0.31748174"
                        y3="1.50223"
                        yFract="0.30699468"
                        z3="8.16395"
                        zFract="0.31936629"/>
                  <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="2.5457"
                        xFract="0.13438248"
                        y3="3.10426"
                        yFract="0.63438442"
                        z3="5.96888"
                        zFract="0.23018275"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="3.96866"
                        xFract="0.30256317"
                        y3="3.92661"
                        yFract="0.8024393"
                        z3="8.40188"
                        zFract="0.32376565"/>
                  <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="3.99813"
                        xFract="0.63884063"
                        y3="0.67945"
                        yFract="0.13885193"
                        z3="5.90422"
                        zFract="0.22750604"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="5.53919"
                        xFract="0.82097473"
                        y3="1.5701"
                        yFract="0.32086455"
                        z3="8.45263"
                        zFract="0.32540108"/>
                  <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="5.36491"
                        xFract="0.63357823"
                        y3="3.10541"
                        yFract="0.63461943"
                        z3="6.1389"
                        zFract="0.23166968"/>
                  <atom elementType="Pd"
                        id="a22"
                        x3="6.85906"
                        xFract="0.80699319"
                        y3="4.00009"
                        yFract="0.81745562"
                        z3="8.43011"
                        zFract="0.31937824"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a13" 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 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" 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 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="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>
         </module>
      </module>
   </module>
</module>
