<?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">2025-11-03T12:31:47.000</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>
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                        y3="7.89840619"
                        yFract="0.99452877"
                        z3="8.29429284"
                        zFract="0.42009017"/>
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                        x3="6.32825844"
                        xFract="0.69563868"
                        y3="0.08846197"
                        yFract="0.0111387"
                        z3="8.32444875"
                        zFract="0.42161751"/>
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                        x3="7.67094939"
                        xFract="0.99299842"
                        y3="2.48603065"
                        yFract="0.31302885"
                        z3="8.35932153"
                        zFract="0.42338375"/>
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                        xFract="0.68150952"
                        y3="2.60101954"
                        yFract="0.32750769"
                        z3="8.30198868"
                        zFract="0.42047995"/>
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                        x3="-2.96029467"
                        xFract="0.00603174"
                        y3="5.22318722"
                        yFract="0.65767825"
                        z3="8.2434467"
                        zFract="0.41751491"/>
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                        id="a6"
                        x3="-0.10999417"
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                        y3="5.33673712"
                        yFract="0.6719759"
                        z3="8.17695201"
                        zFract="0.41414708"/>
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                        x3="1.47621543"
                        xFract="0.2145661"
                        y3="0.85122684"
                        yFract="0.10718233"
                        z3="5.93521163"
                        zFract="0.30060719"/>
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                        id="a8"
                        x3="4.531343"
                        xFract="0.54953769"
                        y3="0.8801842"
                        yFract="0.1108285"
                        z3="5.7558357"
                        zFract="0.29152214"/>
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                        id="a9"
                        x3="7.67080977"
                        xFract="0.88951897"
                        y3="0.8426343"
                        yFract="0.1061004"
                        z3="5.81555225"
                        zFract="0.29454667"/>
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                        id="a10"
                        x3="-0.02801477"
                        xFract="0.21638032"
                        y3="3.48544652"
                        yFract="0.43887042"
                        z3="5.81474334"
                        zFract="0.2945057"/>
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                        xFract="0.55486268"
                        y3="3.50925065"
                        yFract="0.44186772"
                        z3="5.91196436"
                        zFract="0.29942976"/>
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                        id="a12"
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                        xFract="0.88494664"
                        y3="3.5119898"
                        yFract="0.44221262"
                        z3="5.75381173"
                        zFract="0.29141963"/>
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                        id="a13"
                        x3="-1.59182068"
                        xFract="0.21549482"
                        y3="6.17997278"
                        yFract="0.77815202"
                        z3="5.73594709"
                        zFract="0.29051482"/>
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                        xFract="0.55874152"
                        y3="6.22230312"
                        yFract="0.78348205"
                        z3="5.83923883"
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                        xFract="0.88259204"
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                        yFract="0.7773195"
                        z3="5.96009075"
                        zFract="0.30186727"/>
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                        id="a16"
                        x3="3.04112436"
                        xFract="0.77346204"
                        y3="7.01806934"
                        yFract="0.88368105"
                        z3="3.24321843"
                        zFract="0.16426285"/>
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                        x3="-0.03292959"
                        xFract="0.44349013"
                        y3="7.10130693"
                        yFract="0.89416192"
                        z3="3.18232927"
                        zFract="0.16117893"/>
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                        x3="-3.11324143"
                        xFract="0.10657744"
                        y3="7.0851381"
                        yFract="0.89212602"
                        z3="3.22400171"
                        zFract="0.16328956"/>
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                        xFract="0.77126569"
                        y3="4.41246497"
                        yFract="0.55559606"
                        z3="3.29382447"
                        zFract="0.16682595"/>
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                        id="a20"
                        x3="1.47051053"
                        xFract="0.43989398"
                        y3="4.44015203"
                        yFract="0.55908228"
                        z3="3.30245678"
                        zFract="0.16726316"/>
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                        id="a21"
                        x3="-1.54640798"
                        xFract="0.1102428"
                        y3="4.42952249"
                        yFract="0.55774386"
                        z3="3.13933457"
                        zFract="0.15900133"/>
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                        id="a22"
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                        xFract="0.77964661"
                        y3="1.75662342"
                        yFract="0.22118545"
                        z3="3.16147913"
                        zFract="0.16012291"/>
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                        id="a23"
                        x3="3.01126725"
                        xFract="0.4415606"
                        y3="1.79795523"
                        yFract="0.22638975"
                        z3="3.22378295"
                        zFract="0.16327848"/>
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                        id="a24"
                        x3="-0.004464"
                        xFract="0.10859657"
                        y3="1.73264893"
                        yFract="0.2181667"
                        z3="3.26417301"
                        zFract="0.16532416"/>
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                        x3="3.03596382"
                        xFract="0.7750576"
                        y3="7.05235109"
                        yFract="0.88799764"
                        z3="7.05656071"
                        zFract="0.35740139"/>
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                        id="a26"
                        x3="-0.01881358"
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                        y3="7.04618662"
                        yFract="0.88722144"
                        z3="7.06348377"
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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="C18HCuO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Cu O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1636.5387999999994</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 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">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 dictRef="cc:finalization" id="finalization">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-509.94209777</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-509.96405983</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-509.94941846</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5773</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2008701E-04</array>
                  </module>
               </property>
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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="7.89632516"
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                        z3="8.29367439"
                        zFract="0.42005886"/>
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                        yFract="0.01086186"
                        z3="8.3255625"
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                        z3="8.30332551"
                        zFract="0.42054767"/>
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                        x3="-2.94261263"
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                        z3="8.25426018"
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                        x3="-0.09981645"
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                        z3="8.17601747"
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                        y3="0.84729883"
                        yFract="0.10668773"
                        z3="5.93914752"
                        zFract="0.30080654"/>
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                        x3="4.53052718"
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                        y3="0.87521978"
                        yFract="0.1102034"
                        z3="5.75370598"
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                        y3="0.83841886"
                        yFract="0.10556961"
                        z3="5.81725859"
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                        yFract="0.43890842"
                        z3="5.81448158"
                        zFract="0.29449245"/>
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                        y3="3.50728956"
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                        z3="5.91685201"
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                        id="a12"
                        x3="6.08890852"
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                        y3="3.51114128"
                        yFract="0.44210577"
                        z3="5.75558399"
                        zFract="0.2915094"/>
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                        x3="-1.59072626"
                        xFract="0.21560436"
                        y3="6.17981708"
                        yFract="0.77813241"
                        z3="5.73561934"
                        zFract="0.29049823"/>
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                        y3="6.22110948"
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                        z3="3.18295951"
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                        y3="1.79481545"
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                        z3="3.22524111"
                        zFract="0.16335234"/>
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                        x3="-0.00895729"
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                        y3="1.73043927"
                        yFract="0.21788847"
                        z3="3.26228841"
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                        yFract="0.88796526"
                        z3="7.05626769"
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a36" 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="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a41" 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 a42" order="S"/>
                  <bond atomRefs2="a16 a48" 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 a51" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a36" 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="C18HCuO13Ti24">
                  <atomArray count="18 1 1 13 24" elementType="C H Cu O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1636.5387999999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
