<?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">2025-08-18T09:29:21.000</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">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">173.3040</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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-0.002267 0.002247 0.000304 0.005537 0.002128 -0.002265 -0.005529 0.001139 0.004320 -0.001825 -0.001399 0.001062 0.006182 -0.003824 -0.006074 -0.000341 0.000662 -0.001569 -0.001437 0.000201 0.002300 -0.003289 0.001595 -0.002454 0.000609 0.003636 -0.001207 -0.003883 0.001715 -0.001110 0.003808 0.003547 0.000169 0.001560 -0.002833 0.010353 0.036976 -0.093780 -0.004923 0.124429 0.068622 -0.163785 -0.038986 -0.026288 0.039066 -0.061417 0.056444 0.004752 0.008256 -0.129504 0.037193 0.054439 0.037225 0.212913 -0.020496 -0.006099 -0.166700 -0.102918 0.084068 0.031268 0.000699 0.002215 0.000131 -0.003126 -0.000277 -0.000531 -0.003024 0.000704 0.001073 -0.000061 -0.000967 -0.000478 0.000872 0.001141 0.001874 -0.000937 0.000148 -0.001012 0.002310 0.000760 0.001385 0.000890 -0.000478 -0.000433 0.000619 0.003708 -0.001157 -0.003906 0.001753 -0.001107 0.003474 0.003300 0.000149 0.001229 -0.002885 0.009960 0.036984 -0.093727 -0.004900 0.124448 0.068700 -0.163701 -0.038967 -0.026226 0.039051 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-0.000223 -0.000224 0.002675 0.000706 0.000746 0.002064 -0.001608 0.000462</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 0.003 0.003 0.003 0.003 0.004 0.003 0.005 0.004 0.003 0.003 0.002 0.003 0.001 0.001 0.001 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">0.000 0.000 0.000 -0.000 0.003 0.003 0.003 0.003 0.004 0.003 0.005 0.004 0.003 0.003 0.002 0.003 0.001 0.001 0.001 0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.001</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.044</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.044</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-80.28087418</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-80.23426411</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-80.26533749</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-10.1265</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2585428E-05</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="4.48927"
                        xFract="0.4136579"
                        y3="3.74143"
                        yFract="0.76279279"
                        z3="10.99068"
                        zFract="0.45629604"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.36069"
                        xFract="0.11087041"
                        y3="3.01761"
                        yFract="0.6152223"
                        z3="10.39032"
                        zFract="0.43713373"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.69766"
                        xFract="0.24919089"
                        y3="3.98291"
                        yFract="0.81202509"
                        z3="10.4781"
                        zFract="0.43591646"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.61956"
                        xFract="0.02411796"
                        y3="2.58173"
                        yFract="0.52635624"
                        z3="9.85647"
                        zFract="0.41673836"/>
                  <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="1.19777"
                        xFract="0.14194005"
                        y3="0.68735"
                        yFract="0.14013509"
                        z3="5.84456"
                        zFract="0.24777379"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="2.60859"
                        xFract="0.14100297"
                        y3="3.15243"
                        yFract="0.64270904"
                        z3="6.01325"
                        zFract="0.24755961"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="3.97563"
                        xFract="0.63502476"
                        y3="0.66759"
                        yFract="0.13610647"
                        z3="6.11931"
                        zFract="0.25232009"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="5.41779"
                        xFract="0.63701906"
                        y3="3.15836"
                        yFract="0.64391803"
                        z3="6.1901"
                        zFract="0.2477631"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="2.6089"
                        xFract="0.30784667"
                        y3="1.51011"
                        yFract="0.30787721"
                        z3="8.32867"
                        zFract="0.34989452"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="4.05304"
                        xFract="0.31075464"
                        y3="3.99533"
                        yFract="0.81455725"
                        z3="8.49688"
                        zFract="0.34954097"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="5.38211"
                        xFract="0.79958429"
                        y3="1.49552"
                        yFract="0.30490264"
                        z3="8.36634"
                        zFract="0.34422366"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="6.84063"
                        xFract="0.80602966"
                        y3="3.97094"
                        yFract="0.80958468"
                        z3="8.67512"
                        zFract="0.34990771"/>
               </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>
