<?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">2025-05-08T14:35:11.000</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">169.0080</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">
            <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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-0.041092 0.026830 -0.001182 0.000063 0.003626 -0.002685 -0.003293 -0.003460 0.009628 0.005669 -0.025131 0.022450 0.001309 0.031803 -0.002545 -0.001947 -0.003646 0.001139 -0.002388 0.000582 0.005524 0.004235 -0.012083 -0.030748 0.005999 -0.034487 -0.002125 0.004552 0.001854 -0.003807 0.002115 -0.001192 0.008849 0.009393 -0.008943 -0.016643 -0.008690 0.029508 0.001587 -0.004791 0.000998 -0.008078 0.000229 0.001415 0.003097 0.001761 0.000715 0.003373 0.004813 -0.000525 0.002509 0.004466 0.007096 0.000078 -0.001572 0.002936 -0.001802 0.000154 0.003334 0.000105 0.005456 -0.002603 0.003263 0.004607 0.001827 0.003771 0.001735 -0.000283</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="24">-0.001 -0.000 -0.001 -0.000 0.000 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.001 -0.001 -0.000 -0.000 0.000 -0.000 -0.002 -0.002 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="24">-0.003 -0.004 -0.003 -0.002 -0.003 -0.004 -0.003 -0.002 -0.003 -0.004 -0.004 -0.002 -0.003 -0.004 -0.003 -0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="24">0.285 0.439 0.396 0.133 0.293 0.439 0.395 0.131 0.295 0.452 0.355 0.101 0.295 0.434 0.396 0.100 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">0.281 0.435 0.392 0.130 0.290 0.435 0.391 0.129 0.292 0.448 0.351 0.099 0.292 0.429 0.393 0.097 -0.000 0.000 0.000 -0.002 -0.002 0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.010</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.047</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">4.941</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">4.883</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-67.41377730</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-67.39417352</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-67.40724270</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-5.1833</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2309496E-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="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="1.13163"
                        xFract="0.13294643"
                        y3="0.66185"
                        yFract="0.13525521"
                        z3="5.82887"
                        zFract="0.2299062"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.48566"
                        xFract="0.29954849"
                        y3="1.37994"
                        yFract="0.28200358"
                        z3="8.19707"
                        zFract="0.32114452"/>
                  <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="2.53767"
                        xFract="0.13314991"
                        y3="3.1024"
                        yFract="0.63400431"
                        z3="5.96283"
                        zFract="0.22995829"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.79691"
                        xFract="0.2766823"
                        y3="3.8821"
                        yFract="0.79334326"
                        z3="8.35205"
                        zFract="0.32214721"/>
                  <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="3.97917"
                        xFract="0.63911927"
                        y3="0.64378"
                        yFract="0.13156243"
                        z3="5.99528"
                        zFract="0.23121661"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.25623"
                        xFract="0.78756443"
                        y3="1.40625"
                        yFract="0.28738028"
                        z3="8.4733"
                        zFract="0.32693664"/>
                  <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="5.36572"
                        xFract="0.63393987"
                        y3="3.10327"
                        yFract="0.63418211"
                        z3="6.11124"
                        zFract="0.23056599"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.6632"
                        xFract="0.78785616"
                        y3="3.84755"
                        yFract="0.78628265"
                        z3="8.60209"
                        zFract="0.32677971"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.7741"
                        xFract="0.55503216"
                        y3="2.84948"
                        yFract="0.58231776"
                        z3="15.36544"
                        zFract="0.60148526"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.56854"
                        xFract="0.36855111"
                        y3="0.84711"
                        yFract="0.17311481"
                        z3="14.03198"
                        zFract="0.55456269"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.50054"
                        xFract="0.84226845"
                        y3="1.2941"
                        yFract="0.26446138"
                        z3="11.99969"
                        zFract="0.46741204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.79513"
                        xFract="0.98824866"
                        y3="2.1112"
                        yFract="0.43144337"
                        z3="9.28793"
                        zFract="0.35580577"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.05313"
                        xFract="0.57673344"
                        y3="3.12135"
                        yFract="0.63787692"
                        z3="9.2413"
                        zFract="0.35612102"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.50605"
                        xFract="0.84669442"
                        y3="1.26026"
                        yFract="0.25754586"
                        z3="12.73592"
                        zFract="0.49683698"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.57168"
                        xFract="0.3548022"
                        y3="0.98742"
                        yFract="0.20178847"
                        z3="13.31016"
                        zFract="0.52558113"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.68557"
                        xFract="0.52345804"
                        y3="3.00538"
                        yFract="0.61417737"
                        z3="14.65235"
                        zFract="0.57300772"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" 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 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" 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 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" 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>
