<?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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-14T05:48:54.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.417483999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.1250"
                        y3="1.40291403"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.208742"
                        xFract="0.3750"
                        y3="1.40291403"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="7.01457"
                        xFract="0.6250"
                        y3="1.40291403"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="9.820398"
                        xFract="0.8750"
                        y3="1.40291403"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="1.402914"
                        xFract="0.1250"
                        y3="4.208742"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="4.208742"
                        xFract="0.3750"
                        y3="4.208742"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="7.01457"
                        xFract="0.6250"
                        y3="4.208742"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="9.820398"
                        xFract="0.8750"
                        y3="4.208742"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="1.402914"
                        xFract="0.1250"
                        y3="7.01456997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="4.208742"
                        xFract="0.3750"
                        y3="7.01456997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="7.01457"
                        xFract="0.6250"
                        y3="7.01456997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="9.820398"
                        xFract="0.8750"
                        y3="7.01456997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="2.805828"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="5.611656"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="8.417484"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.80582797"
                        yFract="0.33333333"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a18"
                        x3="2.805828"
                        xFract="0.2500"
                        y3="2.80582797"
                        yFract="0.33333333"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a19"
                        x3="5.611656"
                        xFract="0.5000"
                        y3="2.80582797"
                        yFract="0.33333333"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a20"
                        x3="8.417484"
                        xFract="0.7500"
                        y3="2.80582797"
                        yFract="0.33333333"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.61165603"
                        yFract="0.66666667"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a22"
                        x3="2.805828"
                        xFract="0.2500"
                        y3="5.61165603"
                        yFract="0.66666667"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a23"
                        x3="5.611656"
                        xFract="0.5000"
                        y3="5.61165603"
                        yFract="0.66666667"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a24"
                        x3="8.417484"
                        xFract="0.7500"
                        y3="5.61165603"
                        yFract="0.66666667"
                        z3="1.98402"
                        zFract="0.099201"/>
                  <atom elementType="Pt"
                        id="a25"
                        x3="1.40447572"
                        xFract="0.12513915"
                        y3="1.39986084"
                        yFract="0.16630395"
                        z3="3.9108234"
                        zFract="0.19554117"/>
                  <atom elementType="Pt"
                        id="a26"
                        x3="4.21193481"
                        xFract="0.37528448"
                        y3="1.41305179"
                        yFract="0.16787104"
                        z3="3.901923"
                        zFract="0.19509615"/>
                  <atom elementType="Pt"
                        id="a27"
                        x3="7.02779061"
                        xFract="0.62617796"
                        y3="1.41692611"
                        yFract="0.16833131"
                        z3="3.9113314"
                        zFract="0.19556657"/>
                  <atom elementType="Pt"
                        id="a28"
                        x3="9.8252917"
                        xFract="0.87543603"
                        y3="1.40618405"
                        yFract="0.16705515"
                        z3="3.9141638"
                        zFract="0.19570819"/>
                  <atom elementType="Pt"
                        id="a29"
                        x3="1.42296433"
                        xFract="0.12678649"
                        y3="4.2060293"
                        yFract="0.49967773"
                        z3="3.9123184"
                        zFract="0.19561592"/>
                  <atom elementType="Pt"
                        id="a30"
                        x3="4.23955976"
                        xFract="0.37774587"
                        y3="4.23575244"
                        yFract="0.50320885"
                        z3="3.9517018"
                        zFract="0.19758509"/>
                  <atom elementType="Pt"
                        id="a31"
                        x3="7.0081524"
                        xFract="0.62442819"
                        y3="4.22811576"
                        yFract="0.50230161"
                        z3="3.9371546"
                        zFract="0.19685773"/>
                  <atom elementType="Pt"
                        id="a32"
                        x3="9.83093433"
                        xFract="0.87593879"
                        y3="4.19689717"
                        yFract="0.49859283"
                        z3="3.897477"
                        zFract="0.19487385"/>
                  <atom elementType="Pt"
                        id="a33"
                        x3="1.42297556"
                        xFract="0.12678749"
                        y3="7.01795422"
                        yFract="0.83373538"
                        z3="3.9045886"
                        zFract="0.19522943"/>
                  <atom elementType="Pt"
                        id="a34"
                        x3="4.259279"
                        xFract="0.37950286"
                        y3="7.0018589"
                        yFract="0.83182325"
                        z3="3.9458556"
                        zFract="0.19729278"/>
                  <atom elementType="Pt"
                        id="a35"
                        x3="7.02606851"
                        xFract="0.62602452"
                        y3="7.02685731"
                        yFract="0.83479307"
                        z3="3.9166438"
                        zFract="0.19583219"/>
                  <atom elementType="Pt"
                        id="a36"
                        x3="9.8362874"
                        xFract="0.87641575"
                        y3="7.02800857"
                        yFract="0.83492984"
                        z3="3.8960668"
                        zFract="0.19480334"/>
                  <atom elementType="Pt"
                        id="a37"
                        x3="0.01218257"
                        xFract="0.00108547"
                        y3="0.00216885"
                        yFract="0.00025766"
                        z3="5.8285446"
                        zFract="0.29142723"/>
                  <atom elementType="Pt"
                        id="a38"
                        x3="2.82182649"
                        xFract="0.25142547"
                        y3="0.00291161"
                        yFract="0.0003459"
                        z3="5.8251244"
                        zFract="0.29125622"/>
                  <atom elementType="Pt"
                        id="a39"
                        x3="5.63549117"
                        xFract="0.50212372"
                        y3="0.0781342"
                        yFract="0.00928237"
                        z3="5.8438258"
                        zFract="0.29219129"/>
                  <atom elementType="Pt"
                        id="a40"
                        x3="8.43885386"
                        xFract="0.75190406"
                        y3="0.01202286"
                        yFract="0.00142832"
                        z3="5.8343148"
                        zFract="0.29171574"/>
                  <atom elementType="Pt"
                        id="a41"
                        x3="0.00377395"
                        xFract="0.00033626"
                        y3="2.80822468"
                        yFract="0.33361806"
                        z3="5.8286026"
                        zFract="0.29143013"/>
                  <atom elementType="Pt"
                        id="a42"
                        x3="2.81631304"
                        xFract="0.25093422"
                        y3="2.79184552"
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                  <atom elementType="Pt"
                        id="a43"
                        x3="5.62542094"
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                        y3="2.81435993"
                        yFract="0.33434693"
                        z3="5.8413448"
                        zFract="0.29206724"/>
                  <atom elementType="Pt"
                        id="a44"
                        x3="8.42207523"
                        xFract="0.75040908"
                        y3="2.81237585"
                        yFract="0.33411122"
                        z3="5.8479628"
                        zFract="0.29239814"/>
                  <atom elementType="Pt"
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                        x3="0.01924719"
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                        y3="5.61249416"
                        yFract="0.66676624"
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                        zFract="0.29068317"/>
                  <atom elementType="Pt"
                        id="a46"
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                        y3="5.63138383"
                        yFract="0.66901034"
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                  <atom elementType="Pt"
                        id="a47"
                        x3="5.6569277"
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                        y3="5.75868548"
                        yFract="0.68413382"
                        z3="5.9780236"
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                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10N2Pt48">
                  <atomArray count="4 10 2 48" elementType="C H N Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9439.800200000009</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">516.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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="4">PAW_PBE Pt 04Feb2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Pt H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">195.080 1.000 12.011 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 1.000 4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 10 4 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1560">-18.8076 -16.8120 -12.8521 -11.5421 -9.8674 -9.0094 -7.8123 -6.8614 -6.5548 -6.4638 -6.4442 -6.1036 -5.8904 -5.7612 -5.7355 -5.6037 -5.2333 -5.2169 -5.2065 -5.1680 -5.1513 -5.1187 -5.0807 -4.8875 -4.7671 -4.7589 -4.7546 -4.7243 -4.6468 -4.5518 -4.5433 -4.4995 -4.4648 -4.4611 -4.3265 -4.2879 -4.2679 -4.2632 -4.2429 -4.2251 -4.1864 -4.1748 -4.1093 -4.0633 -4.0596 -4.0535 -4.0433 -4.0361 -4.0252 -3.8788 -3.8629 -3.8538 -3.8075 -3.7778 -3.7614 -3.7543 -3.7361 -3.7091 -3.7058 -3.6958 -3.6907 -3.6730 -3.5261 -3.4945 -3.4880 -3.4321 -3.3982 -3.3787 -3.3684 -3.3102 -3.2177 -3.2097 -3.1044 -3.0979 -3.0191 -3.0059 -2.9966 -2.9449 -2.9283 -2.9044 -2.8953 -2.7974 -2.7865 -2.7854 -2.7692 -2.7115 -2.6077 -2.5144 -2.5059 -2.5000 -2.4807 -2.4692 -2.4284 -2.4244 -2.4092 -2.4059 -2.4017 -2.3849 -2.3831 -2.3431 -2.3337 -2.2641 -2.2402 -2.2253 -2.2190 -2.2112 -2.2063 -2.1929 -2.1858 -2.1734 -2.0326 -2.0129 -1.9835 -1.9562 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-366.98884954</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-366.94762047</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-366.96823501</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.4696</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6432323E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.223311999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.417483999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        xFract="0.12499964"
                        y3="1.40291"
                        yFract="0.16666619"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="4.20874"
                        xFract="0.37499982"
                        y3="1.40291"
                        yFract="0.16666619"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="7.01457"
                        xFract="0.6250"
                        y3="1.40291"
                        yFract="0.16666619"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="9.8204"
                        xFract="0.87500018"
                        y3="1.40291"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="1.40291"
                        xFract="0.12499964"
                        y3="4.20874"
                        yFract="0.49999976"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="4.20874"
                        xFract="0.37499982"
                        y3="4.20874"
                        yFract="0.49999976"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.6250"
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                        yFract="0.49999976"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="9.8204"
                        xFract="0.87500018"
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                        yFract="0.49999976"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="1.40291"
                        xFract="0.12499964"
                        y3="7.01457"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="4.20874"
                        xFract="0.37499982"
                        y3="7.01457"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="7.01457"
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                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="9.8204"
                        xFract="0.87500018"
                        y3="7.01457"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        x3="2.80583"
                        xFract="0.25000018"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98402"
                        zFract="0.099201"/>
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                        x3="5.61166"
                        xFract="0.50000036"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.099201"/>
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                        x3="8.41748"
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                        yFract="0.0000"
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                        zFract="0.099201"/>
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                        x3="0.0000"
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                        zFract="0.099201"/>
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                        yFract="0.33333357"
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                        x3="0.0000"
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                        zFract="0.099201"/>
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                        zFract="0.099201"/>
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                        x3="8.41748"
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                        zFract="0.099201"/>
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                        id="a25"
                        x3="1.40409"
                        xFract="0.12510478"
                        y3="1.40269"
                        yFract="0.16664006"
                        z3="3.91654"
                        zFract="0.195827"/>
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                        id="a26"
                        x3="4.20516"
                        xFract="0.37468084"
                        y3="1.4041"
                        yFract="0.16680756"
                        z3="3.90962"
                        zFract="0.195481"/>
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                        id="a27"
                        x3="7.01782"
                        xFract="0.62528958"
                        y3="1.40308"
                        yFract="0.16668639"
                        z3="3.91069"
                        zFract="0.1955345"/>
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                        id="a28"
                        x3="9.81688"
                        xFract="0.87468655"
                        y3="1.40343"
                        yFract="0.16672797"
                        z3="3.91556"
                        zFract="0.195778"/>
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                        id="a29"
                        x3="1.40555"
                        xFract="0.12523487"
                        y3="4.20719"
                        yFract="0.49981562"
                        z3="3.91666"
                        zFract="0.195833"/>
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                        id="a30"
                        x3="4.22923"
                        xFract="0.37682549"
                        y3="4.22694"
                        yFract="0.50216193"
                        z3="3.94418"
                        zFract="0.197209"/>
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                        id="a31"
                        x3="6.99451"
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                        y3="4.22827"
                        yFract="0.50231993"
                        z3="3.94549"
                        zFract="0.1972745"/>
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                        id="a32"
                        x3="9.81714"
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                        y3="4.2070"
                        yFract="0.49979305"
                        z3="3.91685"
                        zFract="0.1958425"/>
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                        yFract="0.83359232"
                        z3="3.91671"
                        zFract="0.1958355"/>
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                        id="a34"
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                        zFract="0.1973035"/>
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                        z3="3.94862"
                        zFract="0.197431"/>
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                        x3="9.81603"
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                        y3="7.01596"
                        yFract="0.83349847"
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                        zFract="0.1958575"/>
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                        x3="-0.00256"
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                        y3="0.02289"
                        yFract="0.00271934"
                        z3="5.8358"
                        zFract="0.29179"/>
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                        zFract="0.2921435"/>
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                        x3="-0.00406"
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                  <bond atomRefs2="a20 a24" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
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                  <bond atomRefs2="a27 a40" order="S"/>
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                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
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                  <bond atomRefs2="a29 a33" order="S"/>
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                  <bond atomRefs2="a29 a46" order="S"/>
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                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H10N2Pt48">
                  <atomArray count="4 10 2 48" elementType="C H N Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9439.800200000009</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
