<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-11-11T23:28:21.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077409</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">120.0</scalar>
               </crystal>
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                        y3="7.91352749"
                        yFract="0.99643277"
                        z3="8.25350532"
                        zFract="0.41802436"/>
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                        id="a2"
                        x3="-1.47540522"
                        xFract="0.33208847"
                        y3="7.83027569"
                        yFract="0.98595011"
                        z3="8.18501884"
                        zFract="0.41455565"/>
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                        xFract="0.68191358"
                        y3="7.91608945"
                        yFract="0.99675536"
                        z3="8.34994823"
                        zFract="0.42290901"/>
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                        y3="2.64013629"
                        yFract="0.33243308"
                        z3="8.26171017"
                        zFract="0.41843992"/>
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                        xFract="0.68664974"
                        y3="2.71354288"
                        yFract="0.34167608"
                        z3="8.20600936"
                        zFract="0.41561878"/>
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                        id="a6"
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                        y3="5.30932374"
                        yFract="0.66852414"
                        z3="8.37225173"
                        zFract="0.42403864"/>
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                        id="a7"
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                        xFract="0.3475553"
                        y3="5.39564776"
                        yFract="0.67939364"
                        z3="8.28351948"
                        zFract="0.41954452"/>
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                        id="a8"
                        x3="3.08406925"
                        xFract="0.67772257"
                        y3="5.42298808"
                        yFract="0.6828362"
                        z3="8.2968183"
                        zFract="0.42021808"/>
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                        id="a9"
                        x3="1.48282559"
                        xFract="0.21668839"
                        y3="0.87348755"
                        yFract="0.10998529"
                        z3="5.80980534"
                        zFract="0.2942556"/>
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                        id="a10"
                        x3="4.55843821"
                        xFract="0.55181416"
                        y3="0.86941274"
                        yFract="0.10947221"
                        z3="5.75757456"
                        zFract="0.29161021"/>
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                        id="a11"
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                        xFract="0.88308929"
                        y3="0.87936142"
                        yFract="0.1107249"
                        z3="5.75748472"
                        zFract="0.29160566"/>
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                        x3="-0.03068301"
                        xFract="0.2180172"
                        y3="3.51606778"
                        yFract="0.4427261"
                        z3="5.80447721"
                        zFract="0.29398574"/>
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                        id="a13"
                        x3="3.02275693"
                        xFract="0.55212132"
                        y3="3.53416958"
                        yFract="0.44500539"
                        z3="5.84084501"
                        zFract="0.2958277"/>
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                        xFract="0.88567666"
                        y3="3.51909339"
                        yFract="0.44310707"
                        z3="5.75450357"
                        zFract="0.29145467"/>
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                        yFract="0.77143215"
                        z3="5.74406349"
                        zFract="0.2909259"/>
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                        xFract="0.55158832"
                        y3="6.16158698"
                        yFract="0.77583697"
                        z3="5.75502066"
                        zFract="0.29148086"/>
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                        xFract="0.88570756"
                        y3="6.16075889"
                        yFract="0.7757327"
                        z3="5.76001078"
                        zFract="0.2917336"/>
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                        xFract="0.77629657"
                        y3="7.026744"
                        yFract="0.88477332"
                        z3="3.18475226"
                        zFract="0.16130165"/>
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                        x3="-0.05019235"
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                        y3="7.09472058"
                        yFract="0.8933326"
                        z3="3.13974939"
                        zFract="0.15902234"/>
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                        x3="-3.05750589"
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                        y3="7.07282536"
                        yFract="0.89057566"
                        z3="3.2130171"
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                        y3="4.40347034"
                        yFract="0.5544635"
                        z3="3.22046634"
                        zFract="0.1631105"/>
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                        y3="4.4346793"
                        yFract="0.55839318"
                        z3="3.22309013"
                        zFract="0.16324339"/>
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                        id="a23"
                        x3="-1.52505275"
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                        y3="4.38422968"
                        yFract="0.55204081"
                        z3="3.18444959"
                        zFract="0.16128632"/>
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                        id="a24"
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                        xFract="0.77922779"
                        y3="1.78496839"
                        yFract="0.22475451"
                        z3="3.16082481"
                        zFract="0.16008977"/>
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                        id="a25"
                        x3="3.01993788"
                        xFract="0.44196666"
                        y3="1.789387"
                        yFract="0.22531088"
                        z3="3.21513366"
                        zFract="0.16284041"/>
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                        id="a26"
                        x3="-0.01638368"
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                        y3="1.72385142"
                        yFract="0.21705896"
                        z3="3.24389999"
                        zFract="0.16429737"/>
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                        zFract="0.35738893"/>
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                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="C18HO13PtTi26">
                  <atomArray count="18 1 13 1 26" elementType="C H O Pt Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1863.8047999999992</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">415</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</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">0.2000</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">421.0000</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">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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Pt 04Feb2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Pt H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 195.080 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 13 1 1</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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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">-539.05349206</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-539.04898318</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-539.05198910</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1608</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6840172E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077</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">120.0</scalar>
               </crystal>
               <atomArray>
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                        x3="-0.02631712"
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                        y3="0.12758025"
                        yFract="0.01606428"
                        z3="8.21250441"
                        zFract="0.41594775"/>
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                        id="a2"
                        x3="-1.56789026"
                        xFract="0.32425915"
                        y3="7.86610574"
                        yFract="0.99046165"
                        z3="8.20651014"
                        zFract="0.41564415"/>
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                        x3="1.70730115"
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                        y3="7.89463725"
                        yFract="0.99405419"
                        z3="8.33053967"
                        zFract="0.42192601"/>
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                        y3="2.5994866"
                        yFract="0.32731467"
                        z3="8.2913844"
                        zFract="0.41994287"/>
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                        id="a5"
                        x3="4.66502738"
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                        y3="2.74800854"
                        yFract="0.34601582"
                        z3="8.23514869"
                        zFract="0.41709464"/>
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                        id="a6"
                        x3="-2.88992467"
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                        y3="5.23813267"
                        yFract="0.6595601"
                        z3="8.29824791"
                        zFract="0.4202905"/>
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                        y3="5.43738088"
                        yFract="0.68464846"
                        z3="8.29595589"
                        zFract="0.42017441"/>
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                        id="a8"
                        x3="2.92567103"
                        xFract="0.65257236"
                        y3="5.29786334"
                        yFract="0.6670811"
                        z3="8.22433544"
                        zFract="0.41654697"/>
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                        id="a9"
                        x3="1.49230118"
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                        y3="0.8840882"
                        yFract="0.11132007"
                        z3="5.76695112"
                        zFract="0.29208512"/>
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                        id="a10"
                        x3="4.5268746"
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                        y3="0.88339612"
                        yFract="0.11123293"
                        z3="5.81672843"
                        zFract="0.29460625"/>
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                        id="a11"
                        x3="7.58542894"
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                        y3="0.88367559"
                        yFract="0.11126812"
                        z3="5.74458938"
                        zFract="0.29095254"/>
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                        id="a12"
                        x3="-0.04131961"
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                        y3="3.52135226"
                        yFract="0.44339149"
                        z3="5.80233825"
                        zFract="0.29387741"/>
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                        y3="3.51727813"
                        yFract="0.4428785"
                        z3="5.80024777"
                        zFract="0.29377153"/>
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                        id="a14"
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                        y3="3.5166322"
                        yFract="0.44279716"
                        z3="5.75652082"
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                        z3="5.7527578"
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                        y3="6.18183694"
                        yFract="0.77838674"
                        z3="5.74823722"
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                        z3="5.80209164"
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                        z3="3.1873028"
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                        yFract="0.89482083"
                        z3="3.19057737"
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                        id="a20"
                        x3="-3.05798694"
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                        y3="7.08720136"
                        yFract="0.89238581"
                        z3="3.21885876"
                        zFract="0.16302908"/>
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                        id="a21"
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                        y3="4.43206465"
                        yFract="0.55806395"
                        z3="3.22801514"
                        zFract="0.16349284"/>
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                        id="a22"
                        x3="1.49356292"
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                        y3="4.43598841"
                        yFract="0.55855801"
                        z3="3.2276856"
                        zFract="0.16347615"/>
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                        id="a23"
                        x3="-1.50786843"
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                        y3="4.43076576"
                        yFract="0.5579004"
                        z3="3.18845049"
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                        id="a24"
                        x3="6.11230997"
                        xFract="0.78102733"
                        y3="1.81878518"
                        yFract="0.22901255"
                        z3="3.16104557"
                        zFract="0.16010095"/>
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                        id="a25"
                        x3="3.05442114"
                        xFract="0.44574568"
                        y3="1.7896854"
                        yFract="0.22534845"
                        z3="3.21859993"
                        zFract="0.16301597"/>
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                        id="a26"
                        x3="-0.01994074"
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            </molecule>
         </module>
      </module>
   </module>
</module>
