<?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">2025-10-23T12:30:30.000</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="7.89795541"
                        yFract="0.99447201"
                        z3="8.29857947"
                        zFract="0.42030728"/>
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                        id="a2"
                        x3="6.30397546"
                        xFract="0.69579211"
                        y3="0.13295838"
                        yFract="0.01674147"
                        z3="8.31853639"
                        zFract="0.42131806"/>
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                        x3="7.66830765"
                        xFract="0.99339431"
                        y3="2.49689448"
                        yFract="0.31439677"
                        z3="8.37852739"
                        zFract="0.42435649"/>
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                        xFract="0.68134182"
                        y3="2.6206453"
                        yFract="0.32997887"
                        z3="8.32005905"
                        zFract="0.42139518"/>
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                        x3="-2.92796969"
                        xFract="0.01200252"
                        y3="5.26203688"
                        yFract="0.66257001"
                        z3="8.25512908"
                        zFract="0.4181066"/>
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                        id="a6"
                        x3="-0.07584848"
                        xFract="0.32693518"
                        y3="5.32431892"
                        yFract="0.67041226"
                        z3="8.16885792"
                        zFract="0.41373713"/>
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                        id="a7"
                        x3="1.49570327"
                        xFract="0.21571079"
                        y3="0.83565484"
                        yFract="0.10522158"
                        z3="5.91786843"
                        zFract="0.29972879"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.53167287"
                        xFract="0.54964854"
                        y3="0.88137357"
                        yFract="0.11097826"
                        z3="5.75859375"
                        zFract="0.29166183"/>
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                        id="a9"
                        x3="7.66906123"
                        xFract="0.89024869"
                        y3="0.85725352"
                        yFract="0.10794118"
                        z3="5.8073093"
                        zFract="0.29412918"/>
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                        x3="-0.02462353"
                        xFract="0.21828337"
                        y3="3.50980023"
                        yFract="0.44193692"
                        z3="5.79484565"
                        zFract="0.29349792"/>
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                        xFract="0.55530939"
                        y3="3.52199535"
                        yFract="0.44347247"
                        z3="5.90423376"
                        zFract="0.29903822"/>
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                        id="a12"
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                        xFract="0.88299795"
                        y3="3.5279164"
                        yFract="0.44421802"
                        z3="5.75898547"
                        zFract="0.29168167"/>
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                        id="a13"
                        x3="-1.58927542"
                        xFract="0.21567826"
                        y3="6.17847797"
                        yFract="0.7779638"
                        z3="5.73792249"
                        zFract="0.29061487"/>
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                        id="a14"
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                        xFract="0.56020749"
                        y3="6.22802301"
                        yFract="0.78420227"
                        z3="5.80324557"
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                        y3="6.17816688"
                        yFract="0.77792463"
                        z3="5.95081478"
                        zFract="0.30139746"/>
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                        id="a16"
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                        xFract="0.77521178"
                        y3="7.04515037"
                        yFract="0.88709096"
                        z3="3.22161268"
                        zFract="0.16316856"/>
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                        x3="-0.02362606"
                        xFract="0.44523979"
                        y3="7.11298384"
                        yFract="0.89563222"
                        z3="3.13738445"
                        zFract="0.15890256"/>
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                        id="a18"
                        x3="-3.10895923"
                        xFract="0.10696636"
                        y3="7.08389861"
                        yFract="0.89196995"
                        z3="3.22541401"
                        zFract="0.16336109"/>
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                        xFract="0.77301213"
                        y3="4.4272809"
                        yFract="0.55746161"
                        z3="3.26227896"
                        zFract="0.16522823"/>
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                        id="a20"
                        x3="1.49594308"
                        xFract="0.44217599"
                        y3="4.43234836"
                        yFract="0.55809968"
                        z3="3.26631584"
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                        x3="-1.52921569"
                        xFract="0.11189693"
                        y3="4.42601831"
                        yFract="0.55730263"
                        z3="3.15847072"
                        zFract="0.15997054"/>
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                        id="a22"
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                        xFract="0.78190264"
                        y3="1.78104852"
                        yFract="0.22426094"
                        z3="3.18200073"
                        zFract="0.16116229"/>
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                        id="a23"
                        x3="3.01642641"
                        xFract="0.44186325"
                        y3="1.7938265"
                        yFract="0.22586988"
                        z3="3.22649499"
                        zFract="0.16341584"/>
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                        id="a24"
                        x3="0.00178755"
                        xFract="0.10911571"
                        y3="1.7300668"
                        yFract="0.21784157"
                        z3="3.2622835"
                        zFract="0.16522846"/>
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                        id="a25"
                        x3="3.03482191"
                        xFract="0.77490973"
                        y3="7.0519802"
                        yFract="0.88795094"
                        z3="7.05478098"
                        zFract="0.35731125"/>
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                        x3="-0.0151625"
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                        y3="7.04720516"
                        yFract="0.88734969"
                        z3="7.05942597"
                        zFract="0.35754651"/>
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                        zFract="0.35817342"/>
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                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18HAuO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Au O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.9593499999994</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">1</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">402.0000</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 Au 04Oct2007|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Au H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 196.966 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">24 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">-509.10675654</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-509.10565016</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-509.10638775</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5775</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3283248E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
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                  <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>
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               <atomArray>
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                        xFract="0.34641573"
                        y3="7.89825457"
                        yFract="0.99450967"
                        z3="8.29937524"
                        zFract="0.42034759"/>
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                        id="a2"
                        x3="6.30474807"
                        xFract="0.69585374"
                        y3="0.13259955"
                        yFract="0.01669629"
                        z3="8.31851065"
                        zFract="0.42131676"/>
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                        id="a3"
                        x3="7.6707508"
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                        y3="2.49657262"
                        yFract="0.31435624"
                        z3="8.37943602"
                        zFract="0.42440252"/>
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                        id="a4"
                        x3="4.73647564"
                        xFract="0.68151403"
                        y3="2.62115914"
                        yFract="0.33004357"
                        z3="8.3235887"
                        zFract="0.42157396"/>
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                        id="a5"
                        x3="-2.92684365"
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                        y3="5.26226375"
                        yFract="0.66259857"
                        z3="8.25623315"
                        zFract="0.41816253"/>
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                        id="a6"
                        x3="-0.07506521"
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                        y3="5.32396458"
                        yFract="0.67036764"
                        z3="8.16909734"
                        zFract="0.41374926"/>
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                        id="a7"
                        x3="1.49713356"
                        xFract="0.21580868"
                        y3="0.83473248"
                        yFract="0.10510544"
                        z3="5.91893124"
                        zFract="0.29978263"/>
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                        id="a8"
                        x3="4.53247747"
                        xFract="0.54969048"
                        y3="0.88064643"
                        yFract="0.1108867"
                        z3="5.76001593"
                        zFract="0.29173387"/>
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                        id="a9"
                        x3="7.66978084"
                        xFract="0.89026319"
                        y3="0.85623799"
                        yFract="0.10781331"
                        z3="5.80806495"
                        zFract="0.29416746"/>
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                        id="a10"
                        x3="-0.02382361"
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                        y3="3.50941789"
                        yFract="0.44188877"
                        z3="5.79539638"
                        zFract="0.29352582"/>
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                        id="a11"
                        x3="3.05975928"
                        xFract="0.55522144"
                        y3="3.51932127"
                        yFract="0.44313576"
                        z3="5.90504734"
                        zFract="0.29907943"/>
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                        id="a12"
                        x3="6.06162146"
                        xFract="0.88303943"
                        y3="3.52691146"
                        yFract="0.44409148"
                        z3="5.76064085"
                        zFract="0.29176552"/>
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                        id="a13"
                        x3="-1.58866177"
                        xFract="0.21575138"
                        y3="6.17857654"
                        yFract="0.7779762"
                        z3="5.73839194"
                        zFract="0.29063865"/>
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                        id="a14"
                        x3="1.54265969"
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                        y3="6.22792576"
                        yFract="0.78419002"
                        z3="5.80409732"
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                        id="a15"
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                        yFract="0.77783248"
                        z3="5.95253566"
                        zFract="0.30148463"/>
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                        z3="3.22120026"
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                        z3="3.13372108"
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                        y3="4.4274666"
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                        y3="4.43179772"
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                        z3="3.26661328"
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                        z3="3.15928467"
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                        x3="6.14467755"
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                        y3="1.7812834"
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                        z3="3.18150782"
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                        x3="3.01822544"
                        xFract="0.4420181"
                        y3="1.7931704"
                        yFract="0.22578727"
                        z3="3.2273909"
                        zFract="0.16346122"/>
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                        x3="0.00345632"
                        xFract="0.10922416"
                        y3="1.72889907"
                        yFract="0.21769453"
                        z3="3.26059924"
                        zFract="0.16514316"/>
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                        id="a25"
                        x3="3.03499562"
                        xFract="0.77495695"
                        y3="7.0524297"
                        yFract="0.88800753"
                        z3="7.05473884"
                        zFract="0.35730912"/>
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                        id="a26"
                        x3="-0.01489094"
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                        y3="7.04776548"
                        yFract="0.88742023"
                        z3="7.05956286"
                        zFract="0.35755345"/>
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                        id="a27"
                        x3="-3.02377157"
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                        y3="7.0388783"
                        yFract="0.8863012"
                        z3="7.07049413"
                        zFract="0.3581071"/>
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                        x3="4.57307229"
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                        y3="4.39934834"
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                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18HAuO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Au O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.9593499999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
