<?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">2025-04-15T10:56:49.000</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="2.8641545"
                        xFract="0.3379775"
                        y3="1.65774922"
                        yFract="0.3379775"
                        z3="1.3937126"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.1353136"
                        xFract="0.4879775"
                        y3="2.39348572"
                        yFract="0.4879775"
                        z3="3.8169855"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="1.16486592"
                        xFract="0.13743365"
                        y3="0.67444612"
                        yFract="0.13750428"
                        z3="5.89222063"
                        zFract="0.24993517"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="2.4045279"
                        xFract="0.28371824"
                        y3="1.39193925"
                        yFract="0.28378487"
                        z3="8.40961953"
                        zFract="0.35410431"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.2730225"
                        xFract="0.3379775"
                        y3="4.11020422"
                        yFract="0.8379775"
                        z3="1.5668036"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.5441816"
                        xFract="0.4879775"
                        y3="4.84594072"
                        yFract="0.9879775"
                        z3="3.9900765"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="2.57790588"
                        xFract="0.1383843"
                        y3="3.1248026"
                        yFract="0.63707644"
                        z3="6.07214031"
                        zFract="0.25022178"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="3.84908323"
                        xFract="0.2839376"
                        y3="3.90435618"
                        yFract="0.79600975"
                        z3="8.58773961"
                        zFract="0.3541354"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="5.6924835"
                        xFract="0.8379775"
                        y3="1.65774922"
                        yFract="0.3379775"
                        z3="1.5668036"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="6.9636426"
                        xFract="0.9879775"
                        y3="2.39348572"
                        yFract="0.4879775"
                        z3="3.9900765"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.9933941"
                        xFract="0.63695603"
                        y3="0.67949582"
                        yFract="0.1385338"
                        z3="6.0719516"
                        zFract="0.25021321"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.30268024"
                        xFract="0.79590968"
                        y3="1.39343721"
                        yFract="0.28409027"
                        z3="8.58800623"
                        zFract="0.35414611"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="7.1013515"
                        xFract="0.8379775"
                        y3="4.11020422"
                        yFract="0.8379775"
                        z3="1.7398946"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="8.3725106"
                        xFract="0.9879775"
                        y3="4.84594072"
                        yFract="0.9879775"
                        z3="4.1631675"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.39944072"
                        xFract="0.63712727"
                        y3="3.12535342"
                        yFract="0.63718874"
                        z3="6.24530911"
                        zFract="0.25024222"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.6814819"
                        xFract="0.78838876"
                        y3="3.86761115"
                        yFract="0.78851827"
                        z3="8.69765063"
                        zFract="0.35145682"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.15099663"
                        xFract="0.25376791"
                        y3="1.24552234"
                        yFract="0.25393378"
                        z3="9.9430466"
                        zFract="0.42110944"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.75757667"
                        xFract="0.2538616"
                        y3="4.04121754"
                        yFract="0.82391268"
                        z3="10.14034723"
                        zFract="0.42110736"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.37616169"
                        xFract="0.82384322"
                        y3="1.2462952"
                        yFract="0.25409135"
                        z3="10.14076849"
                        zFract="0.42112313"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.58931976"
                        xFract="0.7774653"
                        y3="3.81474201"
                        yFract="0.77773945"
                        z3="10.25787311"
                        zFract="0.41904857"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.80950777"
                        xFract="0.44950826"
                        y3="2.20514164"
                        yFract="0.44957841"
                        z3="9.25325113"
                        zFract="0.38552785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H5Pt16">
                  <atomArray count="5 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</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="2.8641545"
                        xFract="0.3379775"
                        y3="1.65774922"
                        yFract="0.3379775"
                        z3="1.3937126"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.1353136"
                        xFract="0.4879775"
                        y3="2.39348572"
                        yFract="0.4879775"
                        z3="3.8169855"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="1.16486594"
                        xFract="0.13743365"
                        y3="0.67444612"
                        yFract="0.13750428"
                        z3="5.89222075"
                        zFract="0.24993518"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="2.40452791"
                        xFract="0.28371824"
                        y3="1.39193923"
                        yFract="0.28378487"
                        z3="8.40961953"
                        zFract="0.35410431"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.2730225"
                        xFract="0.3379775"
                        y3="4.11020422"
                        yFract="0.8379775"
                        z3="1.5668036"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="5.5441816"
                        xFract="0.4879775"
                        y3="4.84594072"
                        yFract="0.9879775"
                        z3="3.9900765"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="2.57790589"
                        xFract="0.1383843"
                        y3="3.12480259"
                        yFract="0.63707644"
                        z3="6.07214019"
                        zFract="0.25022177"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="3.84908326"
                        xFract="0.2839376"
                        y3="3.9043562"
                        yFract="0.79600975"
                        z3="8.58773966"
                        zFract="0.3541354"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="5.6924835"
                        xFract="0.8379775"
                        y3="1.65774922"
                        yFract="0.3379775"
                        z3="1.5668036"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="6.9636426"
                        xFract="0.9879775"
                        y3="2.39348572"
                        yFract="0.4879775"
                        z3="3.9900765"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.99339408"
                        xFract="0.63695603"
                        y3="0.67949582"
                        yFract="0.1385338"
                        z3="6.07195151"
                        zFract="0.25021321"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.30268024"
                        xFract="0.79590968"
                        y3="1.39343721"
                        yFract="0.28409027"
                        z3="8.58800627"
                        zFract="0.35414611"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="7.1013515"
                        xFract="0.8379775"
                        y3="4.11020422"
                        yFract="0.8379775"
                        z3="1.7398946"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="8.3725106"
                        xFract="0.9879775"
                        y3="4.84594072"
                        yFract="0.9879775"
                        z3="4.1631675"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.39944069"
                        xFract="0.63712727"
                        y3="3.12535342"
                        yFract="0.63718874"
                        z3="6.24530902"
                        zFract="0.25024222"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.68148192"
                        xFract="0.78838876"
                        y3="3.86761115"
                        yFract="0.78851827"
                        z3="8.69765068"
                        zFract="0.35145682"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1509966"
                        xFract="0.25376791"
                        y3="1.24552233"
                        yFract="0.25393378"
                        z3="9.94304667"
                        zFract="0.42110944"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.75757664"
                        xFract="0.25386159"
                        y3="4.04121753"
                        yFract="0.82391268"
                        z3="10.1403472"
                        zFract="0.42110736"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.37616167"
                        xFract="0.82384322"
                        y3="1.24629518"
                        yFract="0.25409135"
                        z3="10.14076842"
                        zFract="0.42112313"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.58931974"
                        xFract="0.77746529"
                        y3="3.81474203"
                        yFract="0.77773945"
                        z3="10.25787306"
                        zFract="0.41904857"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.80950777"
                        xFract="0.44950826"
                        y3="2.20514162"
                        yFract="0.44957841"
                        z3="9.2532512"
                        zFract="0.38552785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H5Pt16">
                  <atomArray count="5 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</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">165.0000</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="2">PAW_PBE Pt 05Jan2001|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Pt H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">195.080 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 5</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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               <module cmlx:templateRef="forces" id="forces">
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                          dictRef="cc:force"
                          rows="1"
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            <module dictRef="cc:userDefinedModule" id="positions">
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                     <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>
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                           xFract="0.33797663"
                           y3="1.65775"
                           yFract="0.33797766"
                           z3="1.39371"
                           zFract="0.0499999"/>
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                           x3="4.13531"
                           xFract="0.48797643"
                           y3="2.39349"
                           yFract="0.48797837"
                           z3="3.81699"
                           zFract="0.1500002"/>
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                           y3="0.67445"
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                           y3="3.12535"
                           yFract="0.63718804"
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                     <bond atomRefs2="a2 a15" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a15" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a21" order="S"/>
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                  <formula concise="H5Pt16">
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                  <property dictRef="cml:molmass">
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               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="21">-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="21">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="21">-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="21">-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">-85.43806429</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-85.42598076</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-85.43403645</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.4687</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="2.86415"
                        xFract="0.33797663"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.39371"
                        zFract="0.0499999"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.13531"
                        xFract="0.48797643"
                        y3="2.39349"
                        yFract="0.48797837"
                        z3="3.81699"
                        zFract="0.1500002"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="1.16487"
                        xFract="0.13743398"
                        y3="0.67445"
                        yFract="0.13750507"
                        z3="5.89222"
                        zFract="0.24993513"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="2.40453"
                        xFract="0.28371854"
                        y3="1.39194"
                        yFract="0.28378502"
                        z3="8.40962"
                        zFract="0.35410432"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="4.27302"
                        xFract="0.33797749"
                        y3="4.1102"
                        yFract="0.83797664"
                        z3="1.5668"
                        zFract="0.04999986"/>
                  <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="2.57791"
                        xFract="0.13838529"
                        y3="3.1248"
                        yFract="0.63707591"
                        z3="6.07214"
                        zFract="0.25022176"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="3.84908"
                        xFract="0.28393664"
                        y3="3.90436"
                        yFract="0.79601053"
                        z3="8.58774"
                        zFract="0.35413542"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="5.69248"
                        xFract="0.8379768"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.5668"
                        zFract="0.04999985"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="6.96364"
                        xFract="0.98797661"
                        y3="2.39349"
                        yFract="0.48797837"
                        z3="3.99008"
                        zFract="0.15000015"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="3.99339"
                        xFract="0.63695488"
                        y3="0.6795"
                        yFract="0.13853465"
                        z3="6.07195"
                        zFract="0.25021315"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="5.30268"
                        xFract="0.79590935"
                        y3="1.39344"
                        yFract="0.28409084"
                        z3="8.58801"
                        zFract="0.35414627"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="7.10135"
                        xFract="0.83797766"
                        y3="4.1102"
                        yFract="0.83797664"
                        z3="1.73989"
                        zFract="0.04999981"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="8.37251"
                        xFract="0.98797747"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="4.16317"
                        zFract="0.15000011"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.39944"
                        xFract="0.63712749"
                        y3="3.12535"
                        yFract="0.63718804"
                        z3="6.24531"
                        zFract="0.25024227"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="6.68148"
                        xFract="0.78838854"
                        y3="3.86761"
                        yFract="0.78851804"
                        z3="8.69765"
                        zFract="0.3514568"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1510"
                        xFract="0.25376874"
                        y3="1.24552"
                        yFract="0.2539333"
                        z3="9.94305"
                        zFract="0.42110958"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.75758"
                        xFract="0.25386194"
                        y3="4.04122"
                        yFract="0.82391318"
                        z3="10.14035"
                        zFract="0.42110747"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.37616"
                        xFract="0.82384243"
                        y3="1.2463"
                        yFract="0.25409233"
                        z3="10.14077"
                        zFract="0.42112319"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.58932"
                        xFract="0.77746555"
                        y3="3.81474"
                        yFract="0.77773904"
                        z3="10.25787"
                        zFract="0.41904844"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.80951"
                        xFract="0.44950882"
                        y3="2.20514"
                        yFract="0.44957808"
                        z3="9.25325"
                        zFract="0.3855278"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H5Pt16">
                  <atomArray count="5 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
