<?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">2025-11-09T10:36:25.000</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="7.88648451"
                        yFract="0.99302765"
                        z3="8.29959629"
                        zFract="0.42035878"/>
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                        id="a2"
                        x3="6.30084351"
                        xFract="0.69573158"
                        y3="0.13742162"
                        yFract="0.01730346"
                        z3="8.32486911"
                        zFract="0.4216388"/>
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                        id="a3"
                        x3="7.62517935"
                        xFract="0.99205075"
                        y3="2.55025415"
                        yFract="0.32111556"
                        z3="8.39930349"
                        zFract="0.42540876"/>
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                        y3="2.63808943"
                        yFract="0.33217535"
                        z3="8.28529842"
                        zFract="0.41963462"/>
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                        x3="-2.93102919"
                        xFract="0.01189197"
                        y3="5.26558014"
                        yFract="0.66301616"
                        z3="8.25292682"
                        zFract="0.41799506"/>
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                        id="a6"
                        x3="-0.07650724"
                        xFract="0.32468645"
                        y3="5.28974173"
                        yFract="0.66605847"
                        z3="8.18388455"
                        zFract="0.4144982"/>
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                        id="a7"
                        x3="1.50670609"
                        xFract="0.21643742"
                        y3="0.82813898"
                        yFract="0.10427522"
                        z3="5.92758074"
                        zFract="0.3002207"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.55534973"
                        xFract="0.55140291"
                        y3="0.86822996"
                        yFract="0.10932328"
                        z3="5.76377558"
                        zFract="0.29192428"/>
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                        id="a9"
                        x3="7.64812707"
                        xFract="0.88723487"
                        y3="0.84564188"
                        yFract="0.1064791"
                        z3="5.84079249"
                        zFract="0.29582504"/>
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                        id="a10"
                        x3="-0.06350086"
                        xFract="0.21524513"
                        y3="3.52887919"
                        yFract="0.44433925"
                        z3="5.72989672"
                        zFract="0.29020838"/>
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                        xFract="0.55652537"
                        y3="3.51509792"
                        yFract="0.44260398"
                        z3="5.86517129"
                        zFract="0.29705978"/>
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                        xFract="0.88452631"
                        y3="3.51295068"
                        yFract="0.44233361"
                        z3="5.75845041"
                        zFract="0.29165457"/>
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                        x3="-1.5865998"
                        xFract="0.21440746"
                        y3="6.15365863"
                        yFract="0.77483867"
                        z3="5.75503231"
                        zFract="0.29148145"/>
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                        xFract="0.55744376"
                        y3="6.16124969"
                        yFract="0.7757945"
                        z3="5.88611601"
                        zFract="0.29812059"/>
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                        xFract="0.88309477"
                        y3="6.17251085"
                        yFract="0.77721245"
                        z3="5.96588326"
                        zFract="0.30216065"/>
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                        x3="3.04867863"
                        xFract="0.77447401"
                        y3="7.02105882"
                        yFract="0.88405747"
                        z3="3.26711429"
                        zFract="0.16547313"/>
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                        xFract="0.44649093"
                        y3="7.08147531"
                        yFract="0.89166482"
                        z3="3.22405403"
                        zFract="0.16329221"/>
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                        id="a18"
                        x3="-3.11676733"
                        xFract="0.10574574"
                        y3="7.07803466"
                        yFract="0.89123159"
                        z3="3.2703693"
                        zFract="0.16563799"/>
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                        id="a19"
                        x3="4.53512151"
                        xFract="0.77295766"
                        y3="4.42237895"
                        yFract="0.55684438"
                        z3="3.25966366"
                        zFract="0.16509577"/>
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                        id="a20"
                        x3="1.49769454"
                        xFract="0.441724"
                        y3="4.42213545"
                        yFract="0.55681372"
                        z3="3.26195911"
                        zFract="0.16521203"/>
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                        id="a21"
                        x3="-1.54895434"
                        xFract="0.11204625"
                        y3="4.46257841"
                        yFract="0.5619061"
                        z3="3.11532814"
                        zFract="0.15778545"/>
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                        id="a22"
                        x3="6.11357436"
                        xFract="0.7757629"
                        y3="1.73297606"
                        yFract="0.21820789"
                        z3="3.18449263"
                        zFract="0.1612885"/>
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                        id="a23"
                        x3="3.01453386"
                        xFract="0.4417171"
                        y3="1.79478309"
                        yFract="0.22599033"
                        z3="3.22403113"
                        zFract="0.16329105"/>
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                        id="a24"
                        x3="-0.00058411"
                        xFract="0.1088757"
                        y3="1.73036239"
                        yFract="0.21787879"
                        z3="3.26422178"
                        zFract="0.16532663"/>
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                        id="a25"
                        x3="3.03461063"
                        xFract="0.77489799"
                        y3="7.05215969"
                        yFract="0.88797354"
                        z3="7.05753074"
                        zFract="0.35745052"/>
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                        id="a26"
                        x3="-0.01371714"
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                        y3="7.04567699"
                        yFract="0.88715727"
                        z3="7.06415033"
                        zFract="0.35778579"/>
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                        zFract="0.35818831"/>
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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="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18FeO13Ti24">
                  <atomArray count="18 1 13 24" elementType="C Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1628.8377999999993</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">398.0000</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="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Fe 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Fe</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 55.847</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 8.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">24 18 13 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">-511.51705366</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-511.53547747</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-511.52319493</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6939</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6074784E-04</array>
                  </module>
               </property>
            </propertyList>
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               <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="0.34797855"
                        y3="7.8865022"
                        yFract="0.99302987"
                        z3="8.29955186"
                        zFract="0.42035654"/>
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                        id="a2"
                        x3="6.30084297"
                        xFract="0.69573263"
                        y3="0.13743969"
                        yFract="0.01730573"
                        z3="8.32482091"
                        zFract="0.42163637"/>
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                        x3="7.62519539"
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                        y3="2.55027029"
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                        z3="8.39924678"
                        zFract="0.4254059"/>
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                        y3="2.63811401"
                        yFract="0.33217844"
                        z3="8.28525288"
                        zFract="0.41963232"/>
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                        id="a5"
                        x3="-2.93102327"
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                        z3="8.25288684"
                        zFract="0.41799304"/>
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                        id="a6"
                        x3="-0.07649963"
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                        y3="5.28975906"
                        yFract="0.66606064"
                        z3="8.18384599"
                        zFract="0.41449626"/>
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                        id="a7"
                        x3="1.50671821"
                        xFract="0.21644016"
                        y3="0.82816158"
                        yFract="0.10427806"
                        z3="5.92753832"
                        zFract="0.30021856"/>
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                        id="a8"
                        x3="4.55535538"
                        xFract="0.55140488"
                        y3="0.86825184"
                        yFract="0.10932603"
                        z3="5.76373587"
                        zFract="0.29192227"/>
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                        id="a9"
                        x3="7.64813722"
                        xFract="0.88723754"
                        y3="0.84566729"
                        yFract="0.1064823"
                        z3="5.84074978"
                        zFract="0.29582288"/>
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                        id="a10"
                        x3="-0.06349664"
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                        y3="3.52890297"
                        yFract="0.44434224"
                        z3="5.72986326"
                        zFract="0.29020669"/>
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                        id="a11"
                        x3="3.07416132"
                        xFract="0.55652744"
                        y3="3.51512031"
                        yFract="0.44260679"
                        z3="5.86513353"
                        zFract="0.29705787"/>
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                        id="a12"
                        x3="6.08332283"
                        xFract="0.88452848"
                        y3="3.51297522"
                        yFract="0.4423367"
                        z3="5.75840799"
                        zFract="0.29165243"/>
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                        id="a13"
                        x3="-1.58659902"
                        xFract="0.21440908"
                        y3="6.15368291"
                        yFract="0.77484172"
                        z3="5.75499658"
                        zFract="0.29147965"/>
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                        x3="1.55482418"
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                        y3="6.16127476"
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                        z3="5.88607553"
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                        z3="5.96584153"
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                        yFract="0.88406124"
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                        xFract="0.44171765"
                        y3="1.79479808"
                        yFract="0.22599221"
                        z3="3.22397927"
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                        x3="-0.00057769"
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                        y3="1.7303762"
                        yFract="0.21788053"
                        z3="3.2641626"
                        zFract="0.16532364"/>
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                        x3="3.03453591"
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                        y3="7.05218109"
                        yFract="0.88797623"
                        z3="7.05743558"
                        zFract="0.35744571"/>
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                        yFract="0.88716736"
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                        x3="-3.02339349"
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                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a31" 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="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" 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 a36" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a41" 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 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 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" 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="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
               </bondArray>
               <formula concise="C18FeO13Ti24">
                  <atomArray count="18 1 13 24" elementType="C Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1628.8377999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
