<?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">2025-11-09T10:36:26.000</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="7.93777414"
                        yFract="0.99948579"
                        z3="8.26130976"
                        zFract="0.41841964"/>
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                        id="a2"
                        x3="-1.39401466"
                        xFract="0.34669742"
                        y3="7.92134751"
                        yFract="0.99741743"
                        z3="8.29641572"
                        zFract="0.42019769"/>
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                        x3="6.17279692"
                        xFract="0.67944191"
                        y3="0.10046434"
                        yFract="0.01264998"
                        z3="8.36105526"
                        zFract="0.42347156"/>
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                        x3="7.6307467"
                        xFract="0.99569677"
                        y3="2.59852357"
                        yFract="0.32719341"
                        z3="8.32430364"
                        zFract="0.42161016"/>
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                        x3="4.70706416"
                        xFract="0.67741001"
                        y3="2.60691383"
                        yFract="0.32824987"
                        z3="8.30259048"
                        zFract="0.42051043"/>
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                        id="a6"
                        x3="-3.02131597"
                        xFract="0.00532068"
                        y3="5.31758494"
                        yFract="0.66956435"
                        z3="8.37439456"
                        zFract="0.42414717"/>
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                        x3="0.0002023"
                        xFract="0.33719647"
                        y3="5.35558252"
                        yFract="0.67434882"
                        z3="8.25443961"
                        zFract="0.41807168"/>
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                        id="a8"
                        x3="3.14536333"
                        xFract="0.68179369"
                        y3="5.38148814"
                        yFract="0.67761073"
                        z3="8.2270836"
                        zFract="0.41668615"/>
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                        id="a9"
                        x3="1.50650347"
                        xFract="0.21959579"
                        y3="0.87865658"
                        yFract="0.11063615"
                        z3="5.85832543"
                        zFract="0.29671305"/>
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                        id="a10"
                        x3="4.53319856"
                        xFract="0.54935277"
                        y3="0.87403307"
                        yFract="0.11005398"
                        z3="5.76320557"
                        zFract="0.29189541"/>
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                        id="a11"
                        x3="7.59323215"
                        xFract="0.88223439"
                        y3="0.86129648"
                        yFract="0.10845025"
                        z3="5.76619621"
                        zFract="0.29204688"/>
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                        id="a12"
                        x3="-0.0303614"
                        xFract="0.21734908"
                        y3="3.50489851"
                        yFract="0.44131972"
                        z3="5.8502963"
                        zFract="0.29630639"/>
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                        id="a13"
                        x3="3.01767406"
                        xFract="0.54981334"
                        y3="3.50631407"
                        yFract="0.44149796"
                        z3="5.85212401"
                        zFract="0.29639896"/>
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                        id="a14"
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                        xFract="0.88462326"
                        y3="3.51860124"
                        yFract="0.4430451"
                        z3="5.80511968"
                        zFract="0.29401828"/>
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                        x3="-1.57944908"
                        xFract="0.2147542"
                        y3="6.14678074"
                        yFract="0.77397264"
                        z3="5.78037601"
                        zFract="0.29276506"/>
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                        id="a16"
                        x3="1.49762897"
                        xFract="0.55124786"
                        y3="6.16189489"
                        yFract="0.77587574"
                        z3="5.79463715"
                        zFract="0.29348736"/>
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                        id="a17"
                        x3="4.56056254"
                        xFract="0.88515477"
                        y3="6.1604208"
                        yFract="0.77569013"
                        z3="5.79163526"
                        zFract="0.29333532"/>
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                        id="a18"
                        x3="3.04706082"
                        xFract="0.77484567"
                        y3="7.02976429"
                        yFract="0.88515362"
                        z3="3.17994971"
                        zFract="0.16105841"/>
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                        id="a19"
                        x3="-0.05670068"
                        xFract="0.43897125"
                        y3="7.07070306"
                        yFract="0.89030843"
                        z3="3.18717387"
                        zFract="0.1614243"/>
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                        id="a20"
                        x3="-3.09498532"
                        xFract="0.108325"
                        y3="7.08127534"
                        yFract="0.89163964"
                        z3="3.2203378"
                        zFract="0.16310399"/>
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                        xFract="0.77113939"
                        y3="4.38885764"
                        yFract="0.55262354"
                        z3="3.2806141"
                        zFract="0.16615687"/>
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                        xFract="0.43948891"
                        y3="4.42189315"
                        yFract="0.55678321"
                        z3="3.25372879"
                        zFract="0.16479518"/>
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                        id="a23"
                        x3="-1.53208146"
                        xFract="0.10824262"
                        y3="4.37293794"
                        yFract="0.55061901"
                        z3="3.22661919"
                        zFract="0.16342213"/>
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                        id="a24"
                        x3="6.08134346"
                        xFract="0.77493659"
                        y3="1.77567673"
                        yFract="0.22358455"
                        z3="3.18420437"
                        zFract="0.1612739"/>
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                        id="a25"
                        x3="3.01543926"
                        xFract="0.44132369"
                        y3="1.78696608"
                        yFract="0.22500605"
                        z3="3.21949809"
                        zFract="0.16306146"/>
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                        id="a26"
                        x3="-0.04356761"
                        xFract="0.10442208"
                        y3="1.73407196"
                        yFract="0.21834588"
                        z3="3.28427051"
                        zFract="0.16634206"/>
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                        y3="7.05103751"
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                        z3="7.05986883"
                        zFract="0.35756894"/>
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                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
               </bondArray>
               <formula concise="C18HCuO15Ti26">
                  <atomArray count="18 1 1 15 26" elementType="C H Cu O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1764.2715999999991</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">434.0000</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 Cu 22Jun2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 63.546 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">26 18 15 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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-553.85437732</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-553.83434142</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-553.84769869</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1772</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5889709E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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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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                        y3="7.93766537"
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                        z3="8.2609792"
                        zFract="0.41840291"/>
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                        x3="-1.39412498"
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                        zFract="0.4215996"/>
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                        zFract="0.42050266"/>
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                        x3="-3.02140227"
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                        y3="5.38128949"
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                        z3="8.22683195"
                        zFract="0.41667341"/>
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                        x3="1.5064154"
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                        y3="0.87858213"
                        yFract="0.11062677"
                        z3="5.85813563"
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                        z3="5.76308462"
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                        y3="0.86121855"
                        yFract="0.10844044"
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                        z3="5.85015011"
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                        yFract="0.1064308"
                        z3="2.23224123"
                        zFract="0.11305878"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="1.61362369"
                        xFract="0.34621014"
                        y3="2.70422549"
                        yFract="0.34050288"
                        z3="8.30785137"
                        zFract="0.42077689"/>
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                        id="a61"
                        x3="1.85593022"
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                        yFract="0.76513564"
                        z3="10.43890472"
                        zFract="0.5287107"/>
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               <bondArray>
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                  <bond atomRefs2="a4 a49" order="S"/>
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                  <bond atomRefs2="a5 a34" order="S"/>
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                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
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                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
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                  <bond atomRefs2="a10 a38" order="S"/>
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                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
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                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
               </bondArray>
               <formula concise="C18HCuO15Ti26">
                  <atomArray count="18 1 1 15 26" elementType="C H Cu O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1764.2715999999991</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
