<?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">2025-05-08T13:57:12.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.6524339996545105</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.6524340001866795</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="2.76675236"
                        xFract="0.32692308"
                        y3="1.59974647"
                        yFract="0.32692308"
                        z3="1.32934071"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="4.06875343"
                        xFract="0.48076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.72215375"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="1.13734823"
                        xFract="0.13435597"
                        y3="0.65795819"
                        yFract="0.13445988"
                        z3="5.83977023"
                        zFract="0.23033494"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.44888478"
                        xFract="0.28915025"
                        y3="1.41804523"
                        yFract="0.28979074"
                        z3="8.32139306"
                        zFract="0.3261366"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="4.17516701"
                        xFract="0.32692308"
                        y3="4.04641752"
                        yFract="0.82692308"
                        z3="1.46227478"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="5.47716808"
                        xFract="0.48076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.85508781"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.55038913"
                        xFract="0.13454295"
                        y3="3.1108319"
                        yFract="0.63572745"
                        z3="5.97056892"
                        zFract="0.23023423"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.85259102"
                        xFract="0.28840984"
                        y3="3.86379917"
                        yFract="0.78960332"
                        z3="8.54488221"
                        zFract="0.32976242"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="5.58984129"
                        xFract="0.82692308"
                        y3="1.59974647"
                        yFract="0.32692308"
                        z3="1.46227478"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="6.89184235"
                        xFract="0.98076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.85508781"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="3.96899962"
                        xFract="0.63578966"
                        y3="0.65877049"
                        yFract="0.13462588"
                        z3="5.97261697"
                        zFract="0.23031447"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.26701862"
                        xFract="0.78836932"
                        y3="1.41709705"
                        yFract="0.28959697"
                        z3="8.55118562"
                        zFract="0.33001462"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="6.99825594"
                        xFract="0.82692308"
                        y3="4.04641752"
                        yFract="0.82692308"
                        z3="1.59520884"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="8.300257"
                        xFract="0.98076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.98802188"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="5.37335474"
                        xFract="0.63492591"
                        y3="3.10686144"
                        yFract="0.63491605"
                        z3="6.11653019"
                        zFract="0.23075897"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.67649606"
                        xFract="0.78849276"
                        y3="3.8644036"
                        yFract="0.78972684"
                        z3="8.67959012"
                        zFract="0.32983106"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.82323182"
                        xFract="0.45397131"
                        y3="2.18889845"
                        yFract="0.44732177"
                        z3="9.29985964"
                        zFract="0.36178568"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.2509862"
                        xFract="0.45433306"
                        y3="4.6656179"
                        yFract="0.95346244"
                        z3="9.43233072"
                        zFract="0.36169816"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.07612336"
                        xFract="0.9572525"
                        y3="4.64054094"
                        yFract="0.94833773"
                        z3="9.61895037"
                        zFract="0.3638653"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.68294995"
                        xFract="0.96028494"
                        y3="2.19060319"
                        yFract="0.44767015"
                        z3="9.43016159"
                        zFract="0.36160985"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.26135869"
                        xFract="0.62523862"
                        y3="3.00732117"
                        yFract="0.61457407"
                        z3="9.45015022"
                        zFract="0.36419309"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.83850563"
                        xFract="0.62197903"
                        y3="0.56753946"
                        yFract="0.11598197"
                        z3="9.27802725"
                        zFract="0.36264789"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.04648496"
                        xFract="0.12714331"
                        y3="0.57085714"
                        yFract="0.11665997"
                        z3="9.13571891"
                        zFract="0.36221154"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.43721407"
                        xFract="0.12709873"
                        y3="2.98724247"
                        yFract="0.6104708"
                        z3="9.26310692"
                        zFract="0.36205626"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="H8Pd16">
                  <atomArray count="8 16" elementType="H Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.7200000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.6524339996545105</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.6524340001866795</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="2.76675234"
                        xFract="0.32692308"
                        y3="1.59974646"
                        yFract="0.32692308"
                        z3="1.32934066"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="4.06875344"
                        xFract="0.48076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.72215385"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="1.13734823"
                        xFract="0.13435597"
                        y3="0.6579582"
                        yFract="0.13445988"
                        z3="5.83977028"
                        zFract="0.23033494"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.44888479"
                        xFract="0.28915025"
                        y3="1.41804521"
                        yFract="0.28979074"
                        z3="8.3213931"
                        zFract="0.3261366"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="4.17516699"
                        xFract="0.32692308"
                        y3="4.04641751"
                        yFract="0.82692308"
                        z3="1.46227473"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="5.47716809"
                        xFract="0.48076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.85508791"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.55038916"
                        xFract="0.13454295"
                        y3="3.1108319"
                        yFract="0.63572745"
                        z3="5.97056892"
                        zFract="0.23023423"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.85259105"
                        xFract="0.28840984"
                        y3="3.86379919"
                        yFract="0.78960332"
                        z3="8.54488216"
                        zFract="0.32976242"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="5.58984126"
                        xFract="0.82692308"
                        y3="1.59974646"
                        yFract="0.32692308"
                        z3="1.46227473"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="6.89184236"
                        xFract="0.98076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.85508791"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="3.9689996"
                        xFract="0.63578966"
                        y3="0.6587705"
                        yFract="0.13462588"
                        z3="5.97261709"
                        zFract="0.23031447"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.26701859"
                        xFract="0.78836932"
                        y3="1.41709703"
                        yFract="0.28959697"
                        z3="8.55118569"
                        zFract="0.33001462"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="6.99825591"
                        xFract="0.82692308"
                        y3="4.04641751"
                        yFract="0.82692308"
                        z3="1.59520879"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="8.30025701"
                        xFract="0.98076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.98802198"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="5.37335476"
                        xFract="0.63492591"
                        y3="3.10686145"
                        yFract="0.63491605"
                        z3="6.11653027"
                        zFract="0.23075897"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.67649605"
                        xFract="0.78849276"
                        y3="3.86440359"
                        yFract="0.78972684"
                        z3="8.67959012"
                        zFract="0.32983106"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.82323184"
                        xFract="0.45397131"
                        y3="2.18889847"
                        yFract="0.44732177"
                        z3="9.29985976"
                        zFract="0.36178569"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.25098621"
                        xFract="0.45433306"
                        y3="4.66561792"
                        yFract="0.95346244"
                        z3="9.43233064"
                        zFract="0.36169816"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.07612337"
                        xFract="0.9572525"
                        y3="4.64054092"
                        yFract="0.94833773"
                        z3="9.6189505"
                        zFract="0.36386531"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.68294994"
                        xFract="0.96028494"
                        y3="2.19060318"
                        yFract="0.44767015"
                        z3="9.43016166"
                        zFract="0.36160985"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.2613587"
                        xFract="0.62523862"
                        y3="3.00732119"
                        yFract="0.61457407"
                        z3="9.45015024"
                        zFract="0.36419309"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.83850562"
                        xFract="0.62197903"
                        y3="0.56753945"
                        yFract="0.11598197"
                        z3="9.27802733"
                        zFract="0.36264789"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.04648494"
                        xFract="0.12714331"
                        y3="0.57085715"
                        yFract="0.11665997"
                        z3="9.13571883"
                        zFract="0.36221154"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.43721407"
                        xFract="0.12709873"
                        y3="2.98724248"
                        yFract="0.6104708"
                        z3="9.26310692"
                        zFract="0.36205626"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="H8Pd16">
                  <atomArray count="8 16" elementType="H Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.7200000000003</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">167.6640</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="2">PAW_PBE Pd 05Jan2001|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Pd H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">106.420 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 8</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="eigenvalues">
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                     <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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                     <array dataType="xsd:double" dictRef="v:coeffd" size="24">0.438 0.499 0.361 0.030 0.437 0.499 0.360 0.023 0.437 0.499 0.360 0.023 0.437 0.497 0.365 0.023 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="24">0.439 0.497 0.360 0.031 0.438 0.497 0.359 0.025 0.437 0.497 0.359 0.025 0.438 0.495 0.364 0.025 0.000 0.000 0.000 0.000 0.002 0.002 0.002 0.002</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.031</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.024</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">5.288</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">5.294</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-54.20013199</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-54.19915104</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-54.19980501</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.9558</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1585427E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.6524339996545105</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.6524340001866795</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="2.76675"
                        xFract="0.3269223"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.32934"
                        zFract="0.04614058"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="4.06875"
                        xFract="0.48076845"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.72215"
                        zFract="0.13842167"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="1.1376"
                        xFract="0.1343912"
                        y3="0.65805"
                        yFract="0.13447864"
                        z3="5.83834"
                        zFract="0.23027726"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.44865"
                        xFract="0.28912347"
                        y3="1.4179"
                        yFract="0.28976106"
                        z3="8.31999"
                        zFract="0.32608117"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="4.17517"
                        xFract="0.32692336"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.46227"
                        zFract="0.04614041"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="5.47717"
                        xFract="0.48076951"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.85509"
                        zFract="0.1384219"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.5507"
                        xFract="0.13461451"
                        y3="3.11067"
                        yFract="0.63569436"
                        z3="5.97034"
                        zFract="0.23022468"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.85317"
                        xFract="0.28854798"
                        y3="3.86345"
                        yFract="0.78953196"
                        z3="8.54392"
                        zFract="0.32972329"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="5.58984"
                        xFract="0.82692249"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.46227"
                        zFract="0.04614042"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="6.89184"
                        xFract="0.98076864"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.85509"
                        zFract="0.13842191"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="3.96912"
                        xFract="0.63581205"
                        y3="0.65876"
                        yFract="0.13462374"
                        z3="5.97191"
                        zFract="0.23028603"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.26785"
                        xFract="0.78849384"
                        y3="1.41732"
                        yFract="0.28964253"
                        z3="8.55006"
                        zFract="0.32996787"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="6.99826"
                        xFract="0.82692355"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.59521"
                        zFract="0.04614065"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="8.30026"
                        xFract="0.9807697"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.98802"
                        zFract="0.13842174"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="5.3734"
                        xFract="0.63492999"
                        y3="3.1069"
                        yFract="0.63492393"
                        z3="6.11636"
                        zFract="0.23075205"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.67749"
                        xFract="0.78867834"
                        y3="3.86431"
                        yFract="0.78970771"
                        z3="8.67848"
                        zFract="0.32978496"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.82367"
                        xFract="0.45401613"
                        y3="2.18922"
                        yFract="0.44738748"
                        z3="9.30097"
                        zFract="0.36182884"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.25077"
                        xFract="0.45431393"
                        y3="4.66543"
                        yFract="0.95342404"
                        z3="9.43355"
                        zFract="0.36174746"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.07593"
                        xFract="0.95717757"
                        y3="4.64094"
                        yFract="0.94841928"
                        z3="9.61902"
                        zFract="0.36386801"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.68246"
                        xFract="0.96019339"
                        y3="2.19065"
                        yFract="0.44767972"
                        z3="9.43137"
                        zFract="0.36165897"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.26093"
                        xFract="0.62515772"
                        y3="3.00737"
                        yFract="0.61458405"
                        z3="9.44973"
                        zFract="0.36417706"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.83855"
                        xFract="0.62195013"
                        y3="0.5679"
                        yFract="0.11605565"
                        z3="9.27807"
                        zFract="0.36264912"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.04558"
                        xFract="0.12695317"
                        y3="0.57115"
                        yFract="0.11671982"
                        z3="9.13621"
                        zFract="0.36223253"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.43675"
                        xFract="0.12693217"
                        y3="2.98807"
                        yFract="0.61063991"
                        z3="9.26387"
                        zFract="0.3620867"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="H8Pd16">
                  <atomArray count="8 16" elementType="H Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.7200000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
