<?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">2025-05-10T05:21:20.000</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="1.15643165"
                        xFract="0.13745359"
                        y3="0.66072675"
                        yFract="0.13502566"
                        z3="5.82916278"
                        zFract="0.22987248"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.49188926"
                        xFract="0.29395607"
                        y3="1.44561422"
                        yFract="0.29542472"
                        z3="8.1814826"
                        zFract="0.32043898"/>
                  <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="2.57573415"
                        xFract="0.137932"
                        y3="3.12161952"
                        yFract="0.637932"
                        z3="5.95457875"
                        zFract="0.22953634"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.90124867"
                        xFract="0.29455653"
                        y3="3.88803692"
                        yFract="0.79455653"
                        z3="8.4117932"
                        zFract="0.32433018"/>
                  <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="3.98411102"
                        xFract="0.63718789"
                        y3="0.67130728"
                        yFract="0.13718789"
                        z3="5.93601056"
                        zFract="0.22881069"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.31699834"
                        xFract="0.7946836"
                        y3="1.44198767"
                        yFract="0.2946836"
                        z3="8.32789476"
                        zFract="0.32097732"/>
                  <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="5.38106576"
                        xFract="0.63502566"
                        y3="3.11927849"
                        yFract="0.63745359"
                        z3="6.09503091"
                        zFract="0.22987248"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.72754815"
                        xFract="0.79542472"
                        y3="3.88509867"
                        yFract="0.79395607"
                        z3="8.44735074"
                        zFract="0.32043898"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.92301375"
                        xFract="0.29712832"
                        y3="3.90062157"
                        yFract="0.79712832"
                        z3="10.42684398"
                        zFract="0.40473889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.12082316"
                        xFract="0.20234043"
                        y3="3.436792"
                        yFract="0.70234043"
                        z3="10.71704599"
                        zFract="0.41833961"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HOPd16">
                  <atomArray count="1 1 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1718.7194000000002</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="1.15643164"
                        xFract="0.13745359"
                        y3="0.66072674"
                        yFract="0.13502566"
                        z3="5.82916275"
                        zFract="0.22987248"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.49188926"
                        xFract="0.29395607"
                        y3="1.4456142"
                        yFract="0.29542472"
                        z3="8.18148255"
                        zFract="0.32043898"/>
                  <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="2.57573414"
                        xFract="0.137932"
                        y3="3.12161951"
                        yFract="0.637932"
                        z3="5.9545788"
                        zFract="0.22953634"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.90124865"
                        xFract="0.29455653"
                        y3="3.88803691"
                        yFract="0.79455653"
                        z3="8.41179324"
                        zFract="0.32433018"/>
                  <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="3.98411105"
                        xFract="0.63718789"
                        y3="0.6713073"
                        yFract="0.13718789"
                        z3="5.93601066"
                        zFract="0.22881069"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.31699835"
                        xFract="0.7946836"
                        y3="1.44198768"
                        yFract="0.2946836"
                        z3="8.32789486"
                        zFract="0.32097732"/>
                  <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="5.38106575"
                        xFract="0.63502566"
                        y3="3.11927849"
                        yFract="0.63745359"
                        z3="6.09503088"
                        zFract="0.22987248"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.72754814"
                        xFract="0.79542472"
                        y3="3.88509868"
                        yFract="0.79395607"
                        z3="8.44735069"
                        zFract="0.32043898"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.92301378"
                        xFract="0.29712832"
                        y3="3.90062159"
                        yFract="0.79712832"
                        z3="10.42684408"
                        zFract="0.40473889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.12082314"
                        xFract="0.20234043"
                        y3="3.43679199"
                        yFract="0.70234043"
                        z3="10.71704607"
                        zFract="0.41833961"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HOPd16">
                  <atomArray count="1 1 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1718.7194000000002</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">167.3340</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="3">PAW_PBE Pd 05Jan2001|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Pd O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">106.420 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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0.000722 -0.001879 -0.009078 -0.005249 -0.020659 -0.020367 -0.011776 -0.004416 -0.003888 -0.002248 -0.072215 0.005432 0.003141 0.009549 -0.003652 -0.002112 -0.004111 0.001902 0.025974 -0.006271 0.040139 -0.002426 0.026161 -0.006603 0.002235 -0.001467 0.000486 -0.002049 -0.000720 -0.014091 -0.008147 -0.003726 -0.000028 -0.000016 -0.001064 0.023606 -0.011334 -0.006040 0.018530 0.035817 0.025128 -0.001721 -0.002588 -0.000376 -0.000960 -0.000338 -0.005062 0.000065 0.000037 0.007436 -0.028808 -0.016657 0.055998 -0.001079 -0.000624 0.006263 -0.007369 -0.004261 -0.009819 -0.020301 -0.011738 -0.004194 -0.004242 -0.002453 -0.072491 -0.003260 -0.001885 0.009186 -0.001931 -0.001116 -0.009578 0.001954 0.026113 -0.006040 0.040285 -0.001810 0.025128 -0.003101 -0.000201 -0.000376 -0.000772 -0.000663 -0.005062 0.032560 0.018826 -0.023324 -0.043454 -0.025125 0.013223</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">-0.001 -0.001 -0.000 -0.003 -0.002 -0.001 -0.000 -0.001 -0.002 -0.001 -0.001 -0.003 -0.001 -0.001 -0.000 -0.003 0.001 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.004 -0.005 -0.005 -0.003 -0.003 -0.005 -0.005 -0.003 -0.003 -0.005 -0.005 -0.002 -0.004 -0.005 -0.005 -0.003 0.020 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.353 0.489 0.427 0.359 0.358 0.483 0.443 0.224 0.354 0.464 0.462 0.353 0.353 0.489 0.427 0.359 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.349 0.483 0.422 0.354 0.352 0.477 0.438 0.221 0.349 0.458 0.456 0.348 0.349 0.483 0.422 0.354 0.020 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.020</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.042</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">6.398</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">6.336</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-43.12245545</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-43.11251495</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-43.11914195</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.3785</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3382687E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.6524339996545105</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.6524340001866795</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <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="1.16126"
                        xFract="0.13834817"
                        y3="0.66034"
                        yFract="0.13494662"
                        z3="5.83965"
                        zFract="0.23028259"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.50208"
                        xFract="0.29518026"
                        y3="1.45131"
                        yFract="0.29658871"
                        z3="8.18257"
                        zFract="0.32045705"/>
                  <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="2.58146"
                        xFract="0.1386086"
                        y3="3.12493"
                        yFract="0.63860853"
                        z3="5.95787"
                        zFract="0.2296534"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.91089"
                        xFract="0.29569592"
                        y3="3.89361"
                        yFract="0.79569544"
                        z3="8.45271"
                        zFract="0.32593985"/>
                  <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="3.98962"
                        xFract="0.6378391"
                        y3="0.67449"
                        yFract="0.13783831"
                        z3="5.93408"
                        zFract="0.22871978"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.3258"
                        xFract="0.79572329"
                        y3="1.44708"
                        yFract="0.29572427"
                        z3="8.33043"
                        zFract="0.32105647"/>
                  <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="5.38314"
                        xFract="0.63494632"
                        y3="3.12366"
                        yFract="0.63834899"
                        z3="6.10551"
                        zFract="0.23028226"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.73757"
                        xFract="0.79658886"
                        y3="3.89109"
                        yFract="0.79518045"
                        z3="8.44843"
                        zFract="0.32045672"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.84583"
                        xFract="0.28800856"
                        y3="3.85599"
                        yFract="0.78800744"
                        z3="10.49631"
                        zFract="0.4077064"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.02678"
                        xFract="0.19122775"
                        y3="3.38242"
                        yFract="0.69122901"
                        z3="10.70586"
                        zFract="0.41812888"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HOPd16">
                  <atomArray count="1 1 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1718.7194000000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
