<?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">2025-05-07T13:26:38.000</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="1.1462202"
                        xFract="0.13518816"
                        y3="0.66520792"
                        yFract="0.13594143"
                        z3="5.84437249"
                        zFract="0.23049415"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.43189921"
                        xFract="0.2840805"
                        y3="1.43826452"
                        yFract="0.29392274"
                        z3="8.27241738"
                        zFract="0.3241909"/>
                  <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="2.55480738"
                        xFract="0.13527801"
                        y3="3.1112974"
                        yFract="0.63582258"
                        z3="5.9782595"
                        zFract="0.23053251"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.84042596"
                        xFract="0.2840886"
                        y3="3.88505086"
                        yFract="0.7939463"
                        z3="8.40611817"
                        zFract="0.32422118"/>
                  <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="3.96861643"
                        xFract="0.63497669"
                        y3="0.66607879"
                        yFract="0.1361194"
                        z3="5.96681736"
                        zFract="0.23007566"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.28844765"
                        xFract="0.7916838"
                        y3="1.4218133"
                        yFract="0.29056078"
                        z3="8.38867895"
                        zFract="0.32348012"/>
                  <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="5.37707324"
                        xFract="0.63504994"
                        y3="3.11210461"
                        yFract="0.63598754"
                        z3="6.10026751"
                        zFract="0.23009689"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.69661047"
                        xFract="0.79166961"
                        y3="3.86818605"
                        yFract="0.79049982"
                        z3="8.52103007"
                        zFract="0.32345764"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.84198726"
                        xFract="0.45482636"
                        y3="2.21309334"
                        yFract="0.45226622"
                        z3="9.13605423"
                        zFract="0.35518317"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.24951248"
                        xFract="0.45461119"
                        y3="4.66032977"
                        yFract="0.95238176"
                        z3="9.26943136"
                        zFract="0.35520192"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" 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 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 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Pd16">
                  <atomArray count="2 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="1.1462202"
                        xFract="0.13518816"
                        y3="0.6652079"
                        yFract="0.13594143"
                        z3="5.84437254"
                        zFract="0.23049415"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.4318992"
                        xFract="0.2840805"
                        y3="1.43826454"
                        yFract="0.29392274"
                        z3="8.27241731"
                        zFract="0.3241909"/>
                  <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="2.55480736"
                        xFract="0.13527801"
                        y3="3.11129742"
                        yFract="0.63582258"
                        z3="5.97825957"
                        zFract="0.23053251"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.84042595"
                        xFract="0.2840886"
                        y3="3.88505087"
                        yFract="0.7939463"
                        z3="8.40611807"
                        zFract="0.32422118"/>
                  <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="3.96861644"
                        xFract="0.63497669"
                        y3="0.66607877"
                        yFract="0.1361194"
                        z3="5.96681736"
                        zFract="0.23007566"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.28844765"
                        xFract="0.7916838"
                        y3="1.42181328"
                        yFract="0.29056078"
                        z3="8.38867885"
                        zFract="0.32348012"/>
                  <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="5.37707327"
                        xFract="0.63504994"
                        y3="3.11210462"
                        yFract="0.63598754"
                        z3="6.10026754"
                        zFract="0.23009689"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.69661046"
                        xFract="0.79166961"
                        y3="3.86818606"
                        yFract="0.79049982"
                        z3="8.52103019"
                        zFract="0.32345765"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.84198727"
                        xFract="0.45482636"
                        y3="2.21309335"
                        yFract="0.45226622"
                        z3="9.13605425"
                        zFract="0.35518317"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.24951247"
                        xFract="0.45461119"
                        y3="4.66032978"
                        yFract="0.95238176"
                        z3="9.26943141"
                        zFract="0.35520192"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" 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 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 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Pd16">
                  <atomArray count="2 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">162.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="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 2</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>
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0.026760 0.012668 -0.006014 -0.039291 0.002606 -0.000286 0.016560 -0.009986 -0.004070 0.003340 0.012703 -0.000929 0.026416 0.014392 -0.004925 -0.038222 -0.001289 0.001993 0.011314 -0.006279 0.001974 0.001204 -0.001029 -0.003524 -0.012814 -0.003795 -0.001361 -0.012903 0.002489 0.005022 0.031796 -0.012108 0.008606 -0.025492 0.000142 0.003480 0.002203 -0.004737 0.001188 -0.002625 0.002472 0.005023 0.031908 -0.012415 0.008346 -0.025144 0.003062 0.001457 0.004659 -0.007067 -0.010681 0.002009 0.013011 -0.001120 0.027482 0.012946 -0.005467 -0.039330 0.000320 0.001258 0.011526 -0.010501 -0.000854 0.002425 0.013012 -0.001099 0.027483 0.013718 -0.004682 -0.039598 -0.000328 -0.000112 0.007424 -0.007539 -0.003129 -0.000661 -0.002386 -0.003902 -0.009109 -0.004090 -0.003332 -0.006957 0.001618 0.005220 0.031598 -0.012199 0.008052 -0.025325 0.001053 0.008402 0.001811 0.006791 0.014328 -0.001925 0.001570 0.005179 0.031511 -0.011530 0.008574 -0.025633 -0.007151 -0.008204 0.003293 0.003017 -0.018960 0.004532 0.011980 -0.000858 0.027610 0.011877 -0.004131 -0.039970 -0.004342 0.001649 0.003668 -0.009655 0.002425 0.002570 0.012043 -0.000858 0.027696 0.011201 -0.003770 -0.042287 0.000701 -0.001549 0.004675 -0.005591 -0.006076 0.000893 -0.005598 -0.003871 -0.005199 -0.005786 -0.005552 0.000483 0.001355 0.005621 0.031109 -0.011974 0.008300 -0.024237 -0.000477 0.002218 0.007939 -0.001624 0.001603 -0.003809 0.001330 0.005604 0.030977 -0.010937 0.008634 -0.024960 -0.007430 -0.005058 -0.000029 0.002658 0.002087 0.001309 0.011690 -0.000432 0.027410 0.010989 -0.002547 -0.041128 -0.003000 0.000946 -0.002226 0.002239 -0.006431 0.003199 0.011718 -0.000412 0.027694 0.009728 -0.003371 -0.041990 0.000301 -0.000116 -0.000884 -0.003609 -0.008144 0.002677 -0.006620 -0.004231 0.003920 -0.006336 -0.004270 0.003029</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">-0.002 -0.001 -0.001 -0.000 -0.002 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.003 -0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.003 -0.005 -0.004 -0.003 -0.003 -0.005 -0.004 -0.003 -0.003 -0.004 -0.004 -0.002 -0.003 -0.004 -0.004 -0.002 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.357 0.467 0.393 0.126 0.357 0.467 0.392 0.127 0.362 0.454 0.424 0.184 0.362 0.453 0.424 0.184 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.352 0.462 0.388 0.123 0.352 0.462 0.387 0.123 0.358 0.448 0.419 0.181 0.358 0.448 0.419 0.181 -0.003 -0.003</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.021</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.057</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">5.533</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">5.455</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-38.31940366</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-38.30391080</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-38.31423937</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.9104</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.9315132E-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="1.14454"
                        xFract="0.13486386"
                        y3="0.66547"
                        yFract="0.13599499"
                        z3="5.83322"
                        zFract="0.23005169"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.42672"
                        xFract="0.28336859"
                        y3="1.43625"
                        yFract="0.29351105"
                        z3="8.25367"
                        zFract="0.32345422"/>
                  <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="2.55335"
                        xFract="0.13488607"
                        y3="3.11261"
                        yFract="0.63609082"
                        z3="5.96688"
                        zFract="0.23007943"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.83521"
                        xFract="0.28336675"
                        y3="3.88307"
                        yFract="0.79354149"
                        z3="8.38613"
                        zFract="0.32343499"/>
                  <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="3.96748"
                        xFract="0.63477835"
                        y3="0.66605"
                        yFract="0.13611352"
                        z3="5.95904"
                        zFract="0.22976727"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.2817"
                        xFract="0.79097741"
                        y3="1.41702"
                        yFract="0.28958122"
                        z3="8.37126"
                        zFract="0.32280246"/>
                  <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="5.37583"
                        xFract="0.63476191"
                        y3="3.11277"
                        yFract="0.63612352"
                        z3="6.0917"
                        zFract="0.22975639"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.69098"
                        xFract="0.79113384"
                        y3="3.86366"
                        yFract="0.78957488"
                        z3="8.50415"
                        zFract="0.32279911"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.83813"
                        xFract="0.45399265"
                        y3="2.21457"
                        yFract="0.45256799"
                        z3="9.1161"
                        zFract="0.35439202"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.24683"
                        xFract="0.45408917"
                        y3="4.66079"
                        yFract="0.95247581"
                        z3="9.24907"
                        zFract="0.35439341"/>
               </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 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" 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 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 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Pd16">
                  <atomArray count="2 16" elementType="H Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.7200000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
