<?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">2025-08-18T18:16:47.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.5389686"
                        xFract="0.45029221"
                        y3="3.46721471"
                        yFract="0.70688651"
                        z3="10.95076825"
                        zFract="0.45486292"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.44551024"
                        xFract="0.12201728"
                        y3="3.05549902"
                        yFract="0.62294701"
                        z3="10.38002859"
                        zFract="0.43640836"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.78597069"
                        xFract="0.2701171"
                        y3="3.93058077"
                        yFract="0.80135635"
                        z3="10.55069379"
                        zFract="0.43889319"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.66180164"
                        xFract="0.02898169"
                        y3="2.60736952"
                        yFract="0.53158356"
                        z3="9.91848718"
                        zFract="0.41926157"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="1.20140782"
                        xFract="0.14289914"
                        y3="0.68423857"
                        yFract="0.13950074"
                        z3="5.84920174"
                        zFract="0.24796907"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="2.60987561"
                        xFract="0.14101939"
                        y3="3.15450625"
                        yFract="0.64313234"
                        z3="6.01944466"
                        zFract="0.24782013"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="3.97548667"
                        xFract="0.63477281"
                        y3="0.66982138"
                        yFract="0.1365614"
                        z3="6.13284806"
                        zFract="0.25290074"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="5.42281584"
                        xFract="0.63752631"
                        y3="3.16211391"
                        yFract="0.64468337"
                        z3="6.19034228"
                        zFract="0.24775455"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="2.62246343"
                        xFract="0.30907334"
                        y3="1.52164155"
                        yFract="0.31022823"
                        z3="8.34310399"
                        zFract="0.35046343"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="4.06520702"
                        xFract="0.31199015"
                        y3="4.00434375"
                        yFract="0.81639495"
                        z3="8.51089431"
                        zFract="0.35009932"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="5.40535381"
                        xFract="0.80232443"
                        y3="1.50899978"
                        yFract="0.30765086"
                        z3="8.36460272"
                        zFract="0.34406684"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="6.85861776"
                        xFract="0.80777157"
                        y3="3.98509968"
                        yFract="0.81247152"
                        z3="8.69299178"
                        zFract="0.35060915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H2O2Pt16">
                  <atomArray count="2 2 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3153.2468</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.53896859"
                        xFract="0.45029221"
                        y3="3.46721472"
                        yFract="0.70688651"
                        z3="10.95076837"
                        zFract="0.45486292"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.4455102"
                        xFract="0.12201727"
                        y3="3.055499"
                        yFract="0.62294701"
                        z3="10.38002859"
                        zFract="0.43640836"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.78597069"
                        xFract="0.2701171"
                        y3="3.93058077"
                        yFract="0.80135635"
                        z3="10.55069386"
                        zFract="0.43889319"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.66180165"
                        xFract="0.02898169"
                        y3="2.60736953"
                        yFract="0.53158356"
                        z3="9.91848711"
                        zFract="0.41926157"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="1.20140779"
                        xFract="0.14289914"
                        y3="0.68423856"
                        yFract="0.13950074"
                        z3="5.84920183"
                        zFract="0.24796907"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="2.60987562"
                        xFract="0.14101939"
                        y3="3.15450623"
                        yFract="0.64313234"
                        z3="6.01944468"
                        zFract="0.24782013"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="3.97548668"
                        xFract="0.63477281"
                        y3="0.66982138"
                        yFract="0.1365614"
                        z3="6.13284811"
                        zFract="0.25290074"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="5.42281585"
                        xFract="0.63752631"
                        y3="3.16211391"
                        yFract="0.64468337"
                        z3="6.19034219"
                        zFract="0.24775455"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="2.62246346"
                        xFract="0.30907334"
                        y3="1.52164155"
                        yFract="0.31022823"
                        z3="8.34310396"
                        zFract="0.35046343"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="4.065207"
                        xFract="0.31199014"
                        y3="4.00434377"
                        yFract="0.81639495"
                        z3="8.51089424"
                        zFract="0.35009932"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="5.40535381"
                        xFract="0.80232443"
                        y3="1.50899976"
                        yFract="0.30765086"
                        z3="8.36460269"
                        zFract="0.34406684"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="6.85861775"
                        xFract="0.80777157"
                        y3="3.98509969"
                        yFract="0.81247152"
                        z3="8.69299171"
                        zFract="0.35060915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H2O2Pt16">
                  <atomArray count="2 2 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3153.2468</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">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</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">174.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE Pt 05Jan2001</array>
                  <array dictRef="cc:atomType" size="3">H O Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">1.000 16.000 195.080</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">1.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">2 2 16</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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-0.114012 -0.107408 0.058858 0.095937 0.003167 -0.004371 -0.001143 0.002869 0.000518 -0.004929 0.001329 -0.000944 0.001793 0.000113 0.003043 -0.002248 0.053152 -0.046463 -0.071746 0.010756 0.005009 -0.021384 -0.009399 -0.005176 -0.009890 -0.013094 0.064816 -0.064953</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="12">f f f f f f f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="12">3733.374263 2791.333191 1127.153640 1076.555131 910.073371 465.732755 412.104950 360.583917 297.704802 262.128670 212.518674 193.219309</array>
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                     <array dataType="xsd:double" dictRef="cc:coords" size="60">4.538969 3.467215 10.950768 2.445510 3.055499 10.380029 3.785971 3.930581 10.550694 1.661802 2.607370 9.918487 2.864159 1.657752 1.393713 4.273027 4.110207 1.566804 5.692488 1.657752 1.566804 7.101356 4.110207 1.739895 4.135309 2.393483 3.816985 5.544177 4.845938 3.990076 6.963638 2.393483 3.990076 8.372506 4.845938 4.163167 1.201408 0.684239 5.849202 2.609876 3.154506 6.019445 3.975487 0.669821 6.132848 5.422816 3.162114 6.190342 2.622463 1.521642 8.343104 4.065207 4.004344 8.510894 5.405354 1.509000 8.364603 6.858618 3.985100 8.692992</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-86.92122595</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-86.88486301</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-86.90910497</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.7986</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.5609581E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.53897"
                        xFract="0.45029294"
                        y3="3.46721"
                        yFract="0.70688555"
                        z3="10.95077"
                        zFract="0.454863"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.44551"
                        xFract="0.12201714"
                        y3="3.0555"
                        yFract="0.62294721"
                        z3="10.38003"
                        zFract="0.43640842"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.78597"
                        xFract="0.27011706"
                        y3="3.93058"
                        yFract="0.80135619"
                        z3="10.55069"
                        zFract="0.43889303"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.6618"
                        xFract="0.02898135"
                        y3="2.60737"
                        yFract="0.53158366"
                        z3="9.89849"
                        zFract="0.41839941"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="2.86416"
                        xFract="0.33797839"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.39371"
                        zFract="0.04999987"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="4.27303"
                        xFract="0.33797824"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.5668"
                        zFract="0.04999982"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="5.69249"
                        xFract="0.83797857"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.5668"
                        zFract="0.04999983"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="7.10136"
                        xFract="0.83797842"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.73989"
                        zFract="0.04999977"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="4.13531"
                        xFract="0.48797744"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.81699"
                        zFract="0.15000021"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="5.54418"
                        xFract="0.48797729"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="3.99008"
                        zFract="0.15000016"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="6.96364"
                        xFract="0.98797762"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.99008"
                        zFract="0.15000017"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="8.37251"
                        xFract="0.98797747"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="4.16317"
                        zFract="0.15000011"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="1.20141"
                        xFract="0.14289938"
                        y3="0.68424"
                        yFract="0.13950103"
                        z3="5.8492"
                        zFract="0.24796899"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="2.60988"
                        xFract="0.14101979"
                        y3="3.15451"
                        yFract="0.64313311"
                        z3="6.01944"
                        zFract="0.24781991"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="3.97549"
                        xFract="0.63477354"
                        y3="0.66982"
                        yFract="0.13656112"
                        z3="6.13285"
                        zFract="0.25290082"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="5.42282"
                        xFract="0.63752744"
                        y3="3.16211"
                        yFract="0.64468257"
                        z3="6.19034"
                        zFract="0.24775445"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="2.62246"
                        xFract="0.30907289"
                        y3="1.52164"
                        yFract="0.31022791"
                        z3="8.3431"
                        zFract="0.35046327"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="4.06521"
                        xFract="0.31199106"
                        y3="4.00434"
                        yFract="0.81639418"
                        z3="8.51089"
                        zFract="0.35009913"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="5.40535"
                        xFract="0.80232373"
                        y3="1.5090"
                        yFract="0.3076509"
                        z3="8.3646"
                        zFract="0.34406673"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="6.85862"
                        xFract="0.80777193"
                        y3="3.9851"
                        yFract="0.81247158"
                        z3="8.69299"
                        zFract="0.35060907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H2O2Pt16">
                  <atomArray count="2 2 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3153.2468</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
