<?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">2025-05-08T06:31:10.000</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="1.14753655"
                        xFract="0.13601352"
                        y3="0.65939918"
                        yFract="0.13475436"
                        z3="5.84858298"
                        zFract="0.23066612"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.42151019"
                        xFract="0.28393273"
                        y3="1.4216663"
                        yFract="0.29053074"
                        z3="8.32950113"
                        zFract="0.3265079"/>
                  <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="2.55610836"
                        xFract="0.13607444"
                        y3="3.10574571"
                        yFract="0.63468804"
                        z3="5.98164934"
                        zFract="0.23067146"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.82952062"
                        xFract="0.2838826"
                        y3="3.86812684"
                        yFract="0.79048772"
                        z3="8.46259725"
                        zFract="0.32651536"/>
                  <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="3.96972056"
                        xFract="0.63574088"
                        y3="0.66050136"
                        yFract="0.1349796"
                        z3="5.97750406"
                        zFract="0.23050638"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.24640298"
                        xFract="0.78427705"
                        y3="1.42142271"
                        yFract="0.29048096"
                        z3="8.46321721"
                        zFract="0.326536"/>
                  <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="5.37793473"
                        xFract="0.63570196"
                        y3="3.10720588"
                        yFract="0.63498644"
                        z3="6.11053854"
                        zFract="0.23051073"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.65441439"
                        xFract="0.78421699"
                        y3="3.86798234"
                        yFract="0.79045819"
                        z3="8.5954586"
                        zFract="0.32650922"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.13746867"
                        xFract="0.29213563"
                        y3="2.58495812"
                        yFract="0.52826025"
                        z3="9.38010076"
                        zFract="0.36584864"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.72445073"
                        xFract="0.29100629"
                        y3="0.14136738"
                        yFract="0.02888974"
                        z3="9.24614927"
                        zFract="0.36581332"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.08891042"
                        xFract="0.96082337"
                        y3="4.62772973"
                        yFract="0.94571964"
                        z3="9.45173748"
                        zFract="0.35717818"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.68216131"
                        xFract="0.96089146"
                        y3="2.18328417"
                        yFract="0.44617444"
                        z3="9.3187183"
                        zFract="0.35716923"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.15297546"
                        xFract="0.59995222"
                        y3="3.06705983"
                        yFract="0.62678222"
                        z3="9.25458905"
                        zFract="0.35652295"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.74380403"
                        xFract="0.60000553"
                        y3="0.61855123"
                        yFract="0.1264067"
                        z3="9.12135796"
                        zFract="0.35651451"/>
               </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 a22" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a17" 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 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 a21" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" 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 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H6Pd16">
                  <atomArray count="6 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="1.14753652"
                        xFract="0.13601352"
                        y3="0.65939917"
                        yFract="0.13475436"
                        z3="5.84858301"
                        zFract="0.23066612"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.42151019"
                        xFract="0.28393273"
                        y3="1.42166629"
                        yFract="0.29053074"
                        z3="8.32950103"
                        zFract="0.3265079"/>
                  <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="2.55610835"
                        xFract="0.13607444"
                        y3="3.10574569"
                        yFract="0.63468804"
                        z3="5.98164924"
                        zFract="0.23067146"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.82952062"
                        xFract="0.2838826"
                        y3="3.86812684"
                        yFract="0.79048772"
                        z3="8.46259712"
                        zFract="0.32651536"/>
                  <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="3.96972058"
                        xFract="0.63574088"
                        y3="0.66050136"
                        yFract="0.1349796"
                        z3="5.97750414"
                        zFract="0.23050638"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.24640297"
                        xFract="0.78427705"
                        y3="1.42142272"
                        yFract="0.29048096"
                        z3="8.46321719"
                        zFract="0.326536"/>
                  <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="5.37793472"
                        xFract="0.63570196"
                        y3="3.10720589"
                        yFract="0.63498644"
                        z3="6.11053844"
                        zFract="0.23051073"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.65441437"
                        xFract="0.78421699"
                        y3="3.86798236"
                        yFract="0.79045819"
                        z3="8.59545848"
                        zFract="0.32650922"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.13746867"
                        xFract="0.29213563"
                        y3="2.5849581"
                        yFract="0.52826025"
                        z3="9.38010068"
                        zFract="0.36584864"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.72445071"
                        xFract="0.29100629"
                        y3="0.14136738"
                        yFract="0.02888974"
                        z3="9.24614935"
                        zFract="0.36581332"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.08891044"
                        xFract="0.96082338"
                        y3="4.62772972"
                        yFract="0.94571964"
                        z3="9.45173745"
                        zFract="0.35717818"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.6821613"
                        xFract="0.96089146"
                        y3="2.18328419"
                        yFract="0.44617444"
                        z3="9.31871835"
                        zFract="0.35716923"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.15297544"
                        xFract="0.59995222"
                        y3="3.06705983"
                        yFract="0.62678222"
                        z3="9.25458913"
                        zFract="0.35652295"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.74380405"
                        xFract="0.60000553"
                        y3="0.61855121"
                        yFract="0.1264067"
                        z3="9.12135788"
                        zFract="0.35651451"/>
               </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 a22" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a17" 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 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 a21" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" 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 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H6Pd16">
                  <atomArray count="6 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">165.3360</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 6</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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-0.007415 -0.003681 0.009118 -0.005261 0.078217 -0.002070 -0.002857 -0.053073 -0.006483 0.000609 0.001668 0.006358 0.021767 -0.008858 0.009212 -0.005088 0.078229 -0.002816 -0.002465 -0.051254 -0.007885 0.006108 0.008350 -0.003669 -0.000146 -0.010697 -0.009512 0.005531 0.082134 0.004452 -0.004669 -0.097561 0.009707 -0.005871 0.004380 -0.006669 0.005431 0.002048 -0.009655 0.005615 0.081862 0.005120 -0.003540 -0.097077 0.006027 -0.000964 0.005724 -0.000249 -0.008424 0.004160 0.000094 -0.001060 -0.006795 0.001039 -0.000995 -0.001374 -0.007643 0.001968 -0.002651 -0.005491 0.002582 -0.004862 0.005506 -0.003321 -0.007211 0.005507 -0.004950 -0.005360 0.009054 -0.005106 0.077777 -0.002858 -0.002497 -0.050983 -0.009877 0.005133 -0.005505 0.012860 -0.003779 0.000345 0.009073 -0.004956 0.077848 -0.003069 -0.002460 -0.050244 -0.009980 0.003849 -0.007338 0.013244 0.007192 0.002451 -0.009903 0.005834 0.081464 0.004214 -0.003774 -0.095368 0.009679 -0.003337 0.001812 -0.012917 -0.005828 0.001891 -0.010004 0.005873 0.081457 0.004569 -0.003926 -0.095879 0.011871 -0.006079 0.001304 -0.008518 0.006047 0.000051 0.001553 0.001928 0.002179 0.001261 0.000599 -0.002996 -0.005213 0.001794 -0.002241 -0.004363 0.002695 0.000147 -0.001196 0.001108 -0.008590 0.000519 -0.000311 -0.009584 0.009387 -0.004891 0.077329 -0.002525 -0.002268 -0.049591 -0.003399 0.001375 -0.004199 -0.002446 -0.001988 -0.004646 0.009424 -0.004736 0.077420 -0.002632 -0.002335 -0.049038 -0.004574 0.001070 -0.008260 0.000093 0.003346 0.001354 -0.009589 0.006062 0.080964 0.004494 -0.003334 -0.097097 -0.002089 0.003015 0.001433 0.003509 -0.006802 0.004650 -0.009689 0.006114 0.081116 0.004698 -0.003782 -0.097660 0.005619 -0.000557 -0.000197 -0.000328 -0.001302 0.000052 0.003135 0.003857 0.003557 0.002534 0.002410 -0.000685 -0.001628 0.000515 -0.003021 -0.000976 0.001386 -0.002171 -0.002324 0.002001 -0.006037 -0.000694 0.000843 -0.005273</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="22">0.000 0.001 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000 0.001 -0.000 0.000 -0.001 -0.001 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="22">-0.002 -0.003 -0.003 -0.002 -0.002 -0.003 -0.003 -0.002 -0.002 -0.003 -0.003 -0.001 -0.002 -0.003 -0.003 -0.001 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="22">0.435 0.455 0.259 0.004 0.435 0.455 0.259 0.004 0.427 0.450 0.273 0.011 0.427 0.450 0.273 0.011 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="22">0.433 0.453 0.256 0.003 0.433 0.453 0.256 0.003 0.424 0.447 0.270 0.010 0.425 0.447 0.270 0.011 -0.001 -0.001 -0.000 -0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.002</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.038</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">4.628</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">4.592</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-46.81251700</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-46.81414635</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-46.81306011</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.0010</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1651515E-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="1.14622"
                        xFract="0.13563141"
                        y3="0.66086"
                        yFract="0.13505289"
                        z3="5.84404"
                        zFract="0.2304856"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.42155"
                        xFract="0.28370389"
                        y3="1.42398"
                        yFract="0.29100357"
                        z3="8.3096"
                        zFract="0.32571063"/>
                  <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="2.55483"
                        xFract="0.13567937"
                        y3="3.1074"
                        yFract="0.63502611"
                        z3="5.97706"
                        zFract="0.23048881"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.83016"
                        xFract="0.28373146"
                        y3="3.87072"
                        yFract="0.79101766"
                        z3="8.44215"
                        zFract="0.32569486"/>
                  <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="3.97054"
                        xFract="0.63593101"
                        y3="0.66006"
                        yFract="0.1348894"
                        z3="5.97696"
                        zFract="0.23048359"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.24383"
                        xFract="0.78380327"
                        y3="1.4216"
                        yFract="0.29051719"
                        z3="8.4707"
                        zFract="0.32683944"/>
                  <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="5.37861"
                        xFract="0.63586906"
                        y3="3.10674"
                        yFract="0.63489123"
                        z3="6.11005"
                        zFract="0.23049046"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.65265"
                        xFract="0.78389556"
                        y3="3.86807"
                        yFract="0.7904761"
                        z3="8.60173"
                        zFract="0.32676287"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.13925"
                        xFract="0.29243258"
                        y3="2.58514"
                        yFract="0.52829742"
                        z3="9.35709"
                        zFract="0.36492625"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.72691"
                        xFract="0.29150072"
                        y3="0.14079"
                        yFract="0.02877175"
                        z3="9.22525"
                        zFract="0.36497479"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.0945"
                        xFract="0.96210083"
                        y3="4.62491"
                        yFract="0.9451434"
                        z3="9.45297"
                        zFract="0.35721995"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.68646"
                        xFract="0.96205391"
                        y3="2.17935"
                        yFract="0.44537046"
                        z3="9.32017"
                        zFract="0.35722339"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.1439"
                        xFract="0.59791562"
                        y3="3.07127"
                        yFract="0.62764261"
                        z3="9.25853"
                        zFract="0.3566928"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.73409"
                        xFract="0.59783864"
                        y3="0.62293"
                        yFract="0.12730154"
                        z3="9.12537"
                        zFract="0.35668822"/>
               </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 a22" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a17" 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 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 a21" 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 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H6Pd16">
                  <atomArray count="6 16" elementType="H Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.7200000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
