<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-15T10:59:43.000</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="Pt"
                        id="a1"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.20682295"
                        xFract="0.14455787"
                        y3="0.67733182"
                        yFract="0.13809261"
                        z3="5.85467674"
                        zFract="0.24820138"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="4.01012921"
                        xFract="0.6397987"
                        y3="0.68063616"
                        yFract="0.13876629"
                        z3="6.05731046"
                        zFract="0.24953607"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="2.59424941"
                        xFract="0.14022185"
                        y3="3.13515844"
                        yFract="0.63918776"
                        z3="6.05591385"
                        zFract="0.24946325"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.42819933"
                        xFract="0.63901076"
                        y3="3.15686816"
                        yFract="0.64361388"
                        z3="6.20020407"
                        zFract="0.24817354"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.55625761"
                        xFract="0.30245036"
                        y3="1.47160975"
                        yFract="0.30002788"
                        z3="8.30482188"
                        zFract="0.34906402"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="5.3863082"
                        xFract="0.80233674"
                        y3="1.47572536"
                        yFract="0.30086696"
                        z3="8.35503631"
                        zFract="0.34375546"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="3.95946281"
                        xFract="0.30143729"
                        y3="3.92418276"
                        yFract="0.80005194"
                        z3="8.4766868"
                        zFract="0.34902592"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.79036619"
                        xFract="0.80142828"
                        y3="3.92875276"
                        yFract="0.80098366"
                        z3="8.65223782"
                        zFract="0.34911821"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.72494592"
                        xFract="0.27335225"
                        y3="3.79249775"
                        yFract="0.77320435"
                        z3="10.48271805"
                        zFract="0.43633436"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.61450291"
                        xFract="0.78049411"
                        y3="3.82875524"
                        yFract="0.78059643"
                        z3="10.63072442"
                        zFract="0.43503593"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.38923097"
                        xFract="0.28303066"
                        y3="1.37208187"
                        yFract="0.2797364"
                        z3="10.2834273"
                        zFract="0.43496283"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.50261214"
                        xFract="0.36660716"
                        y3="4.22794953"
                        yFract="0.8619831"
                        z3="10.87801214"
                        zFract="0.45066025"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.50591818"
                        xFract="0.9171249"
                        y3="4.03510387"
                        yFract="0.82266624"
                        z3="10.98565977"
                        zFract="0.44767153"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.00830539"
                        xFract="0.32378253"
                        y3="2.04845022"
                        yFract="0.41763258"
                        z3="10.6345434"
                        zFract="0.44743455"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="H3O3Pt16">
                  <atomArray count="3 3 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3169.2462000000005</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="Pt"
                        id="a1"
                        x3="2.86415874"
                        xFract="0.337978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.39371295"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27302674"
                        xFract="0.337978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69248774"
                        xFract="0.837978"
                        y3="1.65775167"
                        yFract="0.337978"
                        z3="1.56680395"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10135574"
                        xFract="0.837978"
                        y3="4.11020667"
                        yFract="0.837978"
                        z3="1.73989495"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13530936"
                        xFract="0.487977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.81698516"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54417736"
                        xFract="0.487977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96363836"
                        xFract="0.987977"
                        y3="2.39348327"
                        yFract="0.487977"
                        z3="3.99007616"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37250636"
                        xFract="0.987977"
                        y3="4.84593827"
                        yFract="0.987977"
                        z3="4.16316716"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.20682298"
                        xFract="0.14455787"
                        y3="0.67733184"
                        yFract="0.13809261"
                        z3="5.85467683"
                        zFract="0.24820138"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="4.01012925"
                        xFract="0.63979871"
                        y3="0.68063618"
                        yFract="0.13876629"
                        z3="6.05731035"
                        zFract="0.24953607"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="2.59424943"
                        xFract="0.14022185"
                        y3="3.13515844"
                        yFract="0.63918776"
                        z3="6.05591397"
                        zFract="0.24946325"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.42819936"
                        xFract="0.63901076"
                        y3="3.15686816"
                        yFract="0.64361388"
                        z3="6.20020411"
                        zFract="0.24817354"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.55625758"
                        xFract="0.30245036"
                        y3="1.47160976"
                        yFract="0.30002788"
                        z3="8.30482195"
                        zFract="0.34906402"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="5.38630817"
                        xFract="0.80233674"
                        y3="1.47572535"
                        yFract="0.30086696"
                        z3="8.35503638"
                        zFract="0.34375546"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="3.95946282"
                        xFract="0.30143729"
                        y3="3.92418279"
                        yFract="0.80005194"
                        z3="8.4766869"
                        zFract="0.34902592"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.79036617"
                        xFract="0.80142828"
                        y3="3.92875275"
                        yFract="0.80098366"
                        z3="8.65223777"
                        zFract="0.34911821"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.72494589"
                        xFract="0.27335225"
                        y3="3.79249772"
                        yFract="0.77320435"
                        z3="10.48271803"
                        zFract="0.43633436"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.61450293"
                        xFract="0.78049411"
                        y3="3.82875526"
                        yFract="0.78059643"
                        z3="10.63072437"
                        zFract="0.43503593"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.38923096"
                        xFract="0.28303066"
                        y3="1.37208185"
                        yFract="0.2797364"
                        z3="10.28342735"
                        zFract="0.43496283"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.50261212"
                        xFract="0.36660716"
                        y3="4.22794954"
                        yFract="0.8619831"
                        z3="10.87801207"
                        zFract="0.45066025"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.50591816"
                        xFract="0.9171249"
                        y3="4.03510387"
                        yFract="0.82266624"
                        z3="10.98565974"
                        zFract="0.44767153"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.00830538"
                        xFract="0.32378253"
                        y3="2.0484502"
                        yFract="0.41763258"
                        z3="10.63454335"
                        zFract="0.44743455"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="H3O3Pt16">
                  <atomArray count="3 3 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3169.2462000000005</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: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">181.0000</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:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Pt 05Jan2001|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Pt O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">195.080 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 3 3</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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                           zFract="0.04999987"/>
                     <atom elementType="Pt"
                           id="a2"
                           x3="4.27303"
                           xFract="0.33797824"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.5668"
                           zFract="0.04999982"/>
                     <atom elementType="Pt"
                           id="a3"
                           x3="5.69249"
                           xFract="0.83797857"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.5668"
                           zFract="0.04999983"/>
                     <atom elementType="Pt"
                           id="a4"
                           x3="7.10136"
                           xFract="0.83797842"
                           y3="4.11021"
                           yFract="0.83797868"
                           z3="1.73989"
                           zFract="0.04999977"/>
                     <atom elementType="Pt"
                           id="a5"
                           x3="4.13531"
                           xFract="0.48797744"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.81699"
                           zFract="0.15000021"/>
                     <atom elementType="Pt"
                           id="a6"
                           x3="5.54418"
                           xFract="0.48797729"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="3.99008"
                           zFract="0.15000016"/>
                     <atom elementType="Pt"
                           id="a7"
                           x3="6.96364"
                           xFract="0.98797762"
                           y3="2.39348"
                           yFract="0.48797633"
                           z3="3.99008"
                           zFract="0.15000017"/>
                     <atom elementType="Pt"
                           id="a8"
                           x3="8.37251"
                           xFract="0.98797747"
                           y3="4.84594"
                           yFract="0.98797735"
                           z3="4.16317"
                           zFract="0.15000011"/>
                     <atom elementType="Pt"
                           id="a9"
                           x3="1.20682"
                           xFract="0.14455753"
                           y3="0.67733"
                           yFract="0.13809224"
                           z3="5.85468"
                           zFract="0.24820153"/>
                     <atom elementType="Pt"
                           id="a10"
                           x3="4.01013"
                           xFract="0.63979845"
                           y3="0.68064"
                           yFract="0.13876707"
                           z3="6.05731"
                           zFract="0.24953604"/>
                     <atom elementType="Pt"
                           id="a11"
                           x3="2.59425"
                           xFract="0.1402218"
                           y3="3.13516"
                           yFract="0.63918808"
                           z3="6.05591"
                           zFract="0.24946308"/>
                     <atom elementType="Pt"
                           id="a12"
                           x3="5.4282"
                           xFract="0.63901069"
                           y3="3.15687"
                           yFract="0.64361426"
                           z3="6.2002"
                           zFract="0.24817336"/>
                     <atom elementType="Pt"
                           id="a13"
                           x3="2.55626"
                           xFract="0.30245076"
                           y3="1.47161"
                           yFract="0.30002793"
                           z3="8.30482"
                           zFract="0.34906393"/>
                     <atom elementType="Pt"
                           id="a14"
                           x3="5.38631"
                           xFract="0.80233659"
                           y3="1.47573"
                           yFract="0.30086791"
                           z3="8.35504"
                           zFract="0.34375561"/>
                     <atom elementType="Pt"
                           id="a15"
                           x3="3.95946"
                           xFract="0.30143707"
                           y3="3.92418"
                           yFract="0.80005138"
                           z3="8.47669"
                           zFract="0.34902607"/>
                     <atom elementType="Pt"
                           id="a16"
                           x3="6.79037"
                           xFract="0.80142923"
                           y3="3.92875"
                           yFract="0.8009831"
                           z3="8.65224"
                           zFract="0.3491183"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.72495"
                           xFract="0.27335274"
                           y3="3.7925"
                           yFract="0.77320481"
                           z3="10.48272"
                           zFract="0.43633443"/>
                     <atom elementType="O"
                           id="a18"
                           x3="6.6145"
                           xFract="0.78049311"
                           y3="3.82876"
                           yFract="0.7805974"
                           z3="10.63072"
                           zFract="0.43503574"/>
                     <atom elementType="O"
                           id="a19"
                           x3="2.38923"
                           xFract="0.28303068"
                           y3="1.37208"
                           yFract="0.27973602"
                           z3="10.28343"
                           zFract="0.43496295"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.50261"
                           xFract="0.36660673"
                           y3="4.22795"
                           yFract="0.8619832"
                           z3="10.87801"
                           zFract="0.45066016"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.50592"
                           xFract="0.91712561"
                           y3="4.0351"
                           yFract="0.82266545"
                           z3="10.98566"
                           zFract="0.44767154"/>
                     <atom elementType="H"
                           id="a22"
                           x3="3.00831"
                           xFract="0.32378337"
                           y3="2.04845"
                           yFract="0.41763254"
                           z3="10.63454"
                           zFract="0.44743439"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a22" order="S"/>
                  </bondArray>
                  <formula concise="H3O3Pt16">
                     <atomArray count="3 3 16" elementType="H O Pt"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3169.2462000000005</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="22">0.000 0.000 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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="22">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 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="22">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 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="22">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 -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:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.08401090</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.03236704</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-97.06679628</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.0854</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="Pt"
                        id="a1"
                        x3="2.86416"
                        xFract="0.33797839"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.39371"
                        zFract="0.04999987"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.27303"
                        xFract="0.33797824"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.5668"
                        zFract="0.04999982"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="5.69249"
                        xFract="0.83797857"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.5668"
                        zFract="0.04999983"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10136"
                        xFract="0.83797842"
                        y3="4.11021"
                        yFract="0.83797868"
                        z3="1.73989"
                        zFract="0.04999977"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.13531"
                        xFract="0.48797744"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.81699"
                        zFract="0.15000021"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.54418"
                        xFract="0.48797729"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="3.99008"
                        zFract="0.15000016"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96364"
                        xFract="0.98797762"
                        y3="2.39348"
                        yFract="0.48797633"
                        z3="3.99008"
                        zFract="0.15000017"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="8.37251"
                        xFract="0.98797747"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="4.16317"
                        zFract="0.15000011"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.20682"
                        xFract="0.14455753"
                        y3="0.67733"
                        yFract="0.13809224"
                        z3="5.85468"
                        zFract="0.24820153"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="4.01013"
                        xFract="0.63979845"
                        y3="0.68064"
                        yFract="0.13876707"
                        z3="6.05731"
                        zFract="0.24953604"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="2.59425"
                        xFract="0.1402218"
                        y3="3.13516"
                        yFract="0.63918808"
                        z3="6.05591"
                        zFract="0.24946308"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.4282"
                        xFract="0.63901069"
                        y3="3.15687"
                        yFract="0.64361426"
                        z3="6.2002"
                        zFract="0.24817336"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.55626"
                        xFract="0.30245076"
                        y3="1.47161"
                        yFract="0.30002793"
                        z3="8.30482"
                        zFract="0.34906393"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="5.38631"
                        xFract="0.80233659"
                        y3="1.47573"
                        yFract="0.30086791"
                        z3="8.35504"
                        zFract="0.34375561"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="3.95946"
                        xFract="0.30143707"
                        y3="3.92418"
                        yFract="0.80005138"
                        z3="8.47669"
                        zFract="0.34902607"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.79037"
                        xFract="0.80142923"
                        y3="3.92875"
                        yFract="0.8009831"
                        z3="8.65224"
                        zFract="0.3491183"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.72495"
                        xFract="0.27335274"
                        y3="3.7925"
                        yFract="0.77320481"
                        z3="10.48272"
                        zFract="0.43633443"/>
                  <atom elementType="O"
                        id="a18"
                        x3="6.6145"
                        xFract="0.78049311"
                        y3="3.82876"
                        yFract="0.7805974"
                        z3="10.63072"
                        zFract="0.43503574"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.38923"
                        xFract="0.28303068"
                        y3="1.37208"
                        yFract="0.27973602"
                        z3="10.28343"
                        zFract="0.43496295"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.50261"
                        xFract="0.36660673"
                        y3="4.22795"
                        yFract="0.8619832"
                        z3="10.87801"
                        zFract="0.45066016"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.50592"
                        xFract="0.91712561"
                        y3="4.0351"
                        yFract="0.82266545"
                        z3="10.98566"
                        zFract="0.44767154"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.00831"
                        xFract="0.32378337"
                        y3="2.04845"
                        yFract="0.41763254"
                        z3="10.63454"
                        zFract="0.44743439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="H3O3Pt16">
                  <atomArray count="3 3 16" elementType="H O Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3169.2462000000005</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
