<?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">2025-05-08T10:25:41.000</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="1.14149519"
                        xFract="0.13575988"
                        y3="0.65139206"
                        yFract="0.13311803"
                        z3="5.80770602"
                        zFract="0.22905392"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.44028573"
                        xFract="0.28564648"
                        y3="1.43747361"
                        yFract="0.29376111"
                        z3="8.2214504"
                        zFract="0.32214082"/>
                  <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="2.54870356"
                        xFract="0.13276946"
                        y3="3.12529892"
                        yFract="0.63868392"
                        z3="6.00210166"
                        zFract="0.23148081"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.96231385"
                        xFract="0.30832979"
                        y3="3.8590241"
                        yFract="0.78862749"
                        z3="8.53554461"
                        zFract="0.32918844"/>
                  <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="3.95654935"
                        xFract="0.63573159"
                        y3="0.6377117"
                        yFract="0.13032232"
                        z3="5.97296169"
                        zFract="0.23037454"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.25111225"
                        xFract="0.78707653"
                        y3="1.40214505"
                        yFract="0.28654139"
                        z3="8.35971825"
                        zFract="0.32241527"/>
                  <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="5.38904022"
                        xFract="0.63730344"
                        y3="3.11079011"
                        yFract="0.63571891"
                        z3="6.12903833"
                        zFract="0.23122467"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.8243183"
                        xFract="0.81703606"
                        y3="3.84123255"
                        yFract="0.78499162"
                        z3="9.32770844"
                        zFract="0.35545842"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.80542589"
                        xFract="0.45468291"
                        y3="2.15098665"
                        yFract="0.43957414"
                        z3="8.99543629"
                        zFract="0.3497044"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.37723336"
                        xFract="0.46053445"
                        y3="4.82410616"
                        yFract="0.98585099"
                        z3="9.48207901"
                        zFract="0.36327498"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.75822872"
                        xFract="0.09677957"
                        y3="3.84228642"
                        yFract="0.78520699"
                        z3="9.78483687"
                        zFract="0.38135635"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.74329262"
                        xFract="0.07713743"
                        y3="2.27181741"
                        yFract="0.46426703"
                        z3="9.5582626"
                        zFract="0.37592474"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.39267625"
                        xFract="0.66520437"
                        y3="2.84344217"
                        yFract="0.58108387"
                        z3="9.43543382"
                        zFract="0.3635367"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.60094181"
                        xFract="0.76666321"
                        y3="0.47290403"
                        yFract="0.09664234"
                        z3="9.66065101"
                        zFract="0.37659579"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.98966605"
                        xFract="0.10922615"
                        y3="0.64789166"
                        yFract="0.13240269"
                        z3="8.78228403"
                        zFract="0.34812156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" 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 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 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" 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 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" 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 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="H7Pd16">
                  <atomArray count="7 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="1.14149519"
                        xFract="0.13575988"
                        y3="0.65139205"
                        yFract="0.13311803"
                        z3="5.80770612"
                        zFract="0.22905392"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.44028574"
                        xFract="0.28564648"
                        y3="1.4374736"
                        yFract="0.29376111"
                        z3="8.2214503"
                        zFract="0.32214082"/>
                  <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="2.54870356"
                        xFract="0.13276946"
                        y3="3.12529893"
                        yFract="0.63868392"
                        z3="6.00210156"
                        zFract="0.23148081"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.96231383"
                        xFract="0.30832979"
                        y3="3.85902408"
                        yFract="0.78862749"
                        z3="8.53554468"
                        zFract="0.32918844"/>
                  <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="3.95654934"
                        xFract="0.63573159"
                        y3="0.63771169"
                        yFract="0.13032232"
                        z3="5.97296169"
                        zFract="0.23037454"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.25111223"
                        xFract="0.78707653"
                        y3="1.40214503"
                        yFract="0.28654139"
                        z3="8.35971817"
                        zFract="0.32241527"/>
                  <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="5.3890402"
                        xFract="0.63730344"
                        y3="3.1107901"
                        yFract="0.63571891"
                        z3="6.12903843"
                        zFract="0.23122467"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.82431831"
                        xFract="0.81703606"
                        y3="3.84123257"
                        yFract="0.78499162"
                        z3="9.32770849"
                        zFract="0.35545842"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.80542587"
                        xFract="0.45468291"
                        y3="2.15098663"
                        yFract="0.43957414"
                        z3="8.99543624"
                        zFract="0.3497044"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.37723337"
                        xFract="0.46053445"
                        y3="4.82410616"
                        yFract="0.98585099"
                        z3="9.48207908"
                        zFract="0.36327498"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.75822873"
                        xFract="0.09677957"
                        y3="3.84228643"
                        yFract="0.78520699"
                        z3="9.78483697"
                        zFract="0.38135635"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.74329264"
                        xFract="0.07713743"
                        y3="2.27181741"
                        yFract="0.46426703"
                        z3="9.55826267"
                        zFract="0.37592474"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.39267624"
                        xFract="0.66520437"
                        y3="2.84344215"
                        yFract="0.58108387"
                        z3="9.43543369"
                        zFract="0.3635367"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.60094182"
                        xFract="0.76666321"
                        y3="0.47290404"
                        yFract="0.09664234"
                        z3="9.66065111"
                        zFract="0.37659579"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.98966603"
                        xFract="0.10922614"
                        y3="0.64789168"
                        yFract="0.13240269"
                        z3="8.78228393"
                        zFract="0.34812156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" 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 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 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" 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 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" 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 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="H7Pd16">
                  <atomArray count="7 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">168.0020</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 7</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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               </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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="23">-0.001 0.000 0.000 -0.000 -0.001 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 0.001 -0.000 -0.000 0.000 0.001 0.001 0.001 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="23">-0.003 -0.003 -0.003 -0.001 -0.003 -0.003 -0.002 -0.000 -0.003 -0.003 -0.003 -0.001 -0.003 -0.003 -0.002 0.001 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="23">0.309 0.458 0.261 0.028 0.316 0.436 0.287 0.011 0.320 0.440 0.282 0.024 0.312 0.433 0.283 -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="23">0.306 0.455 0.258 0.026 0.313 0.434 0.285 0.010 0.316 0.437 0.279 0.022 0.309 0.430 0.281 0.002 -0.000 0.000 0.000 0.001 0.001 0.001 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.002</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.034</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">4.197</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">4.166</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-61.49426159</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-61.49664820</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-61.49505713</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-5.1266</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4900538E-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>
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                        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="1.14601"
                        xFract="0.1361988"
                        y3="0.65493"
                        yFract="0.13384104"
                        z3="5.8122"
                        zFract="0.22922103"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.40587"
                        xFract="0.27071007"
                        y3="1.52419"
                        yFract="0.31148241"
                        z3="8.20257"
                        zFract="0.32135734"/>
                  <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="2.55701"
                        xFract="0.13064564"
                        y3="3.16056"
                        yFract="0.64588985"
                        z3="6.00407"
                        zFract="0.23150545"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="4.14151"
                        xFract="0.34110263"
                        y3="3.84887"
                        yFract="0.7865524"
                        z3="8.64166"
                        zFract="0.33309985"/>
                  <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="3.93889"
                        xFract="0.63124201"
                        y3="0.65107"
                        yFract="0.13305221"
                        z3="5.96137"
                        zFract="0.22993035"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.21533"
                        xFract="0.79114903"
                        y3="1.30004"
                        yFract="0.26567527"
                        z3="8.34717"
                        zFract="0.32209249"/>
                  <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="5.39452"
                        xFract="0.63927618"
                        y3="3.10096"
                        yFract="0.63371004"
                        z3="6.14407"
                        zFract="0.23182529"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="7.0022"
                        xFract="0.85050677"
                        y3="3.82195"
                        yFract="0.78105105"
                        z3="9.70729"
                        zFract="0.37030205"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.82035"
                        xFract="0.45761126"
                        y3="2.14819"
                        yFract="0.43900262"
                        z3="8.91755"
                        zFract="0.34656929"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.54713"
                        xFract="0.49127813"
                        y3="4.8177"
                        yFract="0.98454183"
                        z3="9.33607"
                        zFract="0.35713218"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.95749"
                        xFract="0.13427377"
                        y3="3.82068"
                        yFract="0.78079152"
                        z3="10.03086"
                        zFract="0.39082916"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.78117"
                        xFract="0.09372492"
                        y3="2.17492"
                        yFract="0.44446514"
                        z3="9.7342"
                        zFract="0.38298425"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.55402"
                        xFract="0.69326955"
                        y3="2.84845"
                        yFract="0.58210727"
                        z3="9.28129"
                        zFract="0.35707274"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.61334"
                        xFract="0.76119974"
                        y3="0.54803"
                        yFract="0.11199503"
                        z3="9.84905"
                        zFract="0.38401379"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.00533"
                        xFract="0.11295486"
                        y3="0.63853"
                        yFract="0.13048955"
                        z3="8.69557"
                        zFract="0.34463969"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" 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 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 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" 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 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" 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="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="H7Pd16">
                  <atomArray count="7 16" elementType="H Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.7200000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
