<?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">
         <dummy/>
         <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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-15T10:27:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">92.7</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">92.7</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
               </bondArray>
               <formula concise="Pd36">
                  <atomArray count="36" elementType="Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3831.1200000000017</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </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: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">358.5600</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:libxc">
                  <scalar dataType="xsd:string">F</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="3">PAW_PBE|Pd|04Jan2005</array>
                  <array dictRef="cc:atomType" size="1">Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">36</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.478651000303538</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
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                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a32" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a33" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a24 a36" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a33" order="S"/>
                     <bond atomRefs2="a30 a34" order="S"/>
                     <bond atomRefs2="a30 a33" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                  </bondArray>
                  <formula concise="Pd36">
                     <atomArray count="36" elementType="Pd"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3831.1200000000017</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.47865100000473</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.478651000303538</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="0.2179482"
                           y3="1.59975"
                           yFract="0.2179492"
                           z3="1.32934"
                           zFract="0.04614058"/>
                     <atom elementType="Pd"
                           id="a2"
                           x3="4.06875"
                           xFract="0.3205123"
                           y3="2.35257"
                           yFract="0.32051305"
                           z3="3.72215"
                           zFract="0.13842167"/>
                     <atom elementType="Pd"
                           id="a3"
                           x3="1.14105"
                           xFract="0.08988526"
                           y3="0.65976"
                           yFract="0.0898854"
                           z3="5.79061"
                           zFract="0.228363"/>
                     <atom elementType="Pd"
                           id="a4"
                           x3="2.44415"
                           xFract="0.19253574"
                           y3="1.41322"
                           yFract="0.19253644"
                           z3="8.15563"
                           zFract="0.31953164"/>
                     <atom elementType="Pd"
                           id="a5"
                           x3="4.17517"
                           xFract="0.2179489"
                           y3="4.04642"
                           yFract="0.55128239"
                           z3="1.46227"
                           zFract="0.04614041"/>
                     <atom elementType="Pd"
                           id="a6"
                           x3="5.47717"
                           xFract="0.320513"
                           y3="4.79924"
                           yFract="0.65384624"
                           z3="3.85509"
                           zFract="0.1384219"/>
                     <atom elementType="Pd"
                           id="a7"
                           x3="2.54947"
                           xFract="0.08988597"
                           y3="3.10643"
                           yFract="0.42321859"
                           z3="5.92355"
                           zFract="0.22836322"/>
                     <atom elementType="Pd"
                           id="a8"
                           x3="3.85257"
                           xFract="0.19253645"
                           y3="3.85989"
                           yFract="0.52586963"
                           z3="8.28856"
                           zFract="0.31953147"/>
                     <atom elementType="Pd"
                           id="a9"
                           x3="5.58358"
                           xFract="0.21794843"
                           y3="6.49309"
                           yFract="0.88461558"
                           z3="1.59521"
                           zFract="0.04614066"/>
                     <atom elementType="Pd"
                           id="a10"
                           x3="6.88558"
                           xFract="0.32051253"
                           y3="7.24591"
                           yFract="0.98717943"
                           z3="3.98802"
                           zFract="0.13842175"/>
                     <atom elementType="Pd"
                           id="a11"
                           x3="3.95788"
                           xFract="0.08988549"
                           y3="5.5531"
                           yFract="0.75655178"
                           z3="6.05648"
                           zFract="0.22836307"/>
                     <atom elementType="Pd"
                           id="a12"
                           x3="5.26098"
                           xFract="0.19253597"
                           y3="6.30656"
                           yFract="0.85920282"
                           z3="8.4215"
                           zFract="0.31953171"/>
                     <atom elementType="Pd"
                           id="a13"
                           x3="5.58984"
                           xFract="0.55128166"
                           y3="1.59975"
                           yFract="0.2179492"
                           z3="1.46227"
                           zFract="0.04614042"/>
                     <atom elementType="Pd"
                           id="a14"
                           x3="6.89184"
                           xFract="0.65384576"
                           y3="2.35257"
                           yFract="0.32051305"
                           z3="3.85509"
                           zFract="0.13842191"/>
                     <atom elementType="Pd"
                           id="a15"
                           x3="3.96414"
                           xFract="0.42321872"
                           y3="0.65976"
                           yFract="0.0898854"
                           z3="5.92355"
                           zFract="0.22836323"/>
                     <atom elementType="Pd"
                           id="a16"
                           x3="5.26724"
                           xFract="0.5258692"
                           y3="1.41322"
                           yFract="0.19253644"
                           z3="8.28856"
                           zFract="0.31953147"/>
                     <atom elementType="Pd"
                           id="a17"
                           x3="6.99826"
                           xFract="0.55128236"
                           y3="4.04642"
                           yFract="0.55128239"
                           z3="1.59521"
                           zFract="0.04614065"/>
                     <atom elementType="Pd"
                           id="a18"
                           x3="8.30026"
                           xFract="0.65384646"
                           y3="4.79924"
                           yFract="0.65384624"
                           z3="3.98802"
                           zFract="0.13842174"/>
                     <atom elementType="Pd"
                           id="a19"
                           x3="5.37256"
                           xFract="0.42321943"
                           y3="3.10643"
                           yFract="0.42321859"
                           z3="6.05648"
                           zFract="0.22836306"/>
                     <atom elementType="Pd"
                           id="a20"
                           x3="6.67566"
                           xFract="0.52586991"
                           y3="3.85989"
                           yFract="0.52586963"
                           z3="8.4215"
                           zFract="0.3195317"/>
                     <atom elementType="Pd"
                           id="a21"
                           x3="8.40667"
                           xFract="0.55128189"
                           y3="6.49309"
                           yFract="0.88461558"
                           z3="1.72814"
                           zFract="0.04614049"/>
                     <atom elementType="Pd"
                           id="a22"
                           x3="9.70867"
                           xFract="0.65384599"
                           y3="7.24591"
                           yFract="0.98717943"
                           z3="4.12096"
                           zFract="0.13842199"/>
                     <atom elementType="Pd"
                           id="a23"
                           x3="6.78097"
                           xFract="0.42321895"
                           y3="5.5531"
                           yFract="0.75655178"
                           z3="6.18942"
                           zFract="0.22836331"/>
                     <atom elementType="Pd"
                           id="a24"
                           x3="8.08407"
                           xFract="0.52586943"
                           y3="6.30656"
                           yFract="0.85920282"
                           z3="8.55443"
                           zFract="0.31953155"/>
                     <atom elementType="Pd"
                           id="a25"
                           x3="8.41293"
                           xFract="0.88461512"
                           y3="1.59975"
                           yFract="0.2179492"
                           z3="1.59521"
                           zFract="0.04614065"/>
                     <atom elementType="Pd"
                           id="a26"
                           x3="9.71493"
                           xFract="0.98717922"
                           y3="2.35257"
                           yFract="0.32051305"
                           z3="3.98802"
                           zFract="0.13842175"/>
                     <atom elementType="Pd"
                           id="a27"
                           x3="6.78723"
                           xFract="0.75655218"
                           y3="0.65976"
                           yFract="0.0898854"
                           z3="6.05648"
                           zFract="0.22836307"/>
                     <atom elementType="Pd"
                           id="a28"
                           x3="8.09033"
                           xFract="0.85920266"
                           y3="1.41322"
                           yFract="0.19253644"
                           z3="8.4215"
                           zFract="0.31953171"/>
                     <atom elementType="Pd"
                           id="a29"
                           x3="9.82134"
                           xFract="0.88461464"
                           y3="4.04642"
                           yFract="0.55128239"
                           z3="1.72814"
                           zFract="0.0461405"/>
                     <atom elementType="Pd"
                           id="a30"
                           x3="11.12335"
                           xFract="0.98717992"
                           y3="4.79924"
                           yFract="0.65384624"
                           z3="4.12096"
                           zFract="0.13842197"/>
                     <atom elementType="Pd"
                           id="a31"
                           x3="8.19564"
                           xFract="0.75655171"
                           y3="3.10643"
                           yFract="0.42321859"
                           z3="6.18942"
                           zFract="0.22836331"/>
                     <atom elementType="Pd"
                           id="a32"
                           x3="9.49875"
                           xFract="0.85920337"
                           y3="3.85989"
                           yFract="0.52586963"
                           z3="8.55443"
                           zFract="0.31953154"/>
                     <atom elementType="Pd"
                           id="a33"
                           x3="11.22976"
                           xFract="0.88461535"
                           y3="6.49309"
                           yFract="0.88461558"
                           z3="1.86108"
                           zFract="0.04614073"/>
                     <atom elementType="Pd"
                           id="a34"
                           x3="12.53176"
                           xFract="0.98717945"
                           y3="7.24591"
                           yFract="0.98717943"
                           z3="4.25389"
                           zFract="0.13842182"/>
                     <atom elementType="Pd"
                           id="a35"
                           x3="9.60406"
                           xFract="0.75655241"
                           y3="5.5531"
                           yFract="0.75655178"
                           z3="6.32235"
                           zFract="0.22836314"/>
                     <atom elementType="Pd"
                           id="a36"
                           x3="10.90716"
                           xFract="0.85920289"
                           y3="6.30656"
                           yFract="0.85920282"
                           z3="8.68737"
                           zFract="0.31953178"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a13" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a16" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a19" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a21" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a22" order="S"/>
                     <bond atomRefs2="a10 a21" order="S"/>
                     <bond atomRefs2="a10 a23" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a23" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a24" order="S"/>
                     <bond atomRefs2="a13 a25" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a26" order="S"/>
                     <bond atomRefs2="a14 a25" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a27" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a27" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a27" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a28" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a25" order="S"/>
                     <bond atomRefs2="a17 a29" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a26" order="S"/>
                     <bond atomRefs2="a18 a31" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a23" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a27" order="S"/>
                     <bond atomRefs2="a19 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a28" order="S"/>
                     <bond atomRefs2="a20 a32" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a33" order="S"/>
                     <bond atomRefs2="a21 a29" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a33" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a24 a36" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a33" order="S"/>
                     <bond atomRefs2="a30 a34" order="S"/>
                     <bond atomRefs2="a30 a33" order="S"/>
                     <bond atomRefs2="a30 a35" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a35" order="S"/>
                     <bond atomRefs2="a32 a35" order="S"/>
                     <bond atomRefs2="a32 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                  </bondArray>
                  <formula concise="Pd36">
                     <atomArray count="36" elementType="Pd"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3831.1200000000017</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
            </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="36">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 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="36">-0.000 -0.005 -0.005 -0.000 -0.000 -0.005 -0.005 -0.000 -0.000 -0.005 -0.005 -0.000 -0.000 -0.005 -0.005 -0.000 -0.000 -0.005 -0.005 -0.000 -0.000 -0.005 -0.005 -0.000 -0.000 -0.005 -0.005 -0.000 -0.000 -0.005 -0.005 -0.000 -0.000 -0.005 -0.005 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="36">-0.005 -0.012 -0.012 -0.005 -0.005 -0.012 -0.012 -0.005 -0.005 -0.012 -0.012 -0.005 -0.005 -0.012 -0.012 -0.005 -0.005 -0.012 -0.012 -0.005 -0.005 -0.012 -0.012 -0.005 -0.005 -0.012 -0.012 -0.005 -0.005 -0.012 -0.012 -0.005 -0.005 -0.012 -0.012 -0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="36">0.396 0.481 0.483 0.408 0.396 0.481 0.483 0.408 0.396 0.481 0.483 0.408 0.396 0.481 0.483 0.408 0.396 0.481 0.483 0.408 0.396 0.481 0.483 0.408 0.396 0.481 0.483 0.408 0.396 0.481 0.483 0.408 0.396 0.481 0.483 0.408</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="36">0.391 0.464 0.465 0.403 0.391 0.464 0.465 0.403 0.391 0.464 0.465 0.403 0.391 0.464 0.465 0.403 0.391 0.464 0.465 0.403 0.391 0.464 0.465 0.403 0.391 0.464 0.465 0.403 0.391 0.464 0.465 0.403 0.391 0.464 0.465 0.403</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.101</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.308</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">15.914</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.505</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-50.20636835</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-50.17063957</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-50.19445876</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.2690</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1581163E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.47865100000473</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.478651000303538</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>
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                        y3="1.59975"
                        yFract="0.2179492"
                        z3="1.32934"
                        zFract="0.04614058"/>
                  <atom elementType="Pd"
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                        yFract="0.32051305"
                        z3="3.72215"
                        zFract="0.13842167"/>
                  <atom elementType="Pd"
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                        x3="1.14105"
                        xFract="0.08988526"
                        y3="0.65976"
                        yFract="0.0898854"
                        z3="5.79061"
                        zFract="0.228363"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.44415"
                        xFract="0.19253574"
                        y3="1.41322"
                        yFract="0.19253644"
                        z3="8.15563"
                        zFract="0.31953164"/>
                  <atom elementType="Pd"
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                        x3="4.17517"
                        xFract="0.2179489"
                        y3="4.04642"
                        yFract="0.55128239"
                        z3="1.46227"
                        zFract="0.04614041"/>
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                        id="a6"
                        x3="5.47717"
                        xFract="0.320513"
                        y3="4.79924"
                        yFract="0.65384624"
                        z3="3.85509"
                        zFract="0.1384219"/>
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                        x3="2.54947"
                        xFract="0.08988597"
                        y3="3.10643"
                        yFract="0.42321859"
                        z3="5.92355"
                        zFract="0.22836322"/>
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                        xFract="0.19253645"
                        y3="3.85989"
                        yFract="0.52586963"
                        z3="8.28856"
                        zFract="0.31953147"/>
                  <atom elementType="Pd"
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                        xFract="0.21794843"
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                        yFract="0.88461558"
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                        zFract="0.04614066"/>
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                        y3="7.24591"
                        yFract="0.98717943"
                        z3="3.98802"
                        zFract="0.13842175"/>
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                        y3="5.5531"
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                        z3="6.05648"
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                        y3="6.30656"
                        yFract="0.85920282"
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                        zFract="0.04614042"/>
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                        yFract="0.85920282"
                        z3="8.68737"
                        zFract="0.31953178"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
               </bondArray>
               <formula concise="Pd36">
                  <atomArray count="36" elementType="Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3831.1200000000017</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
