<?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">2025-10-19T21:17:47.000</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>
               </crystal>
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                        y3="7.92518073"
                        yFract="0.99790009"
                        z3="8.18312104"
                        zFract="0.41445953"/>
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                        id="a2"
                        x3="-1.34243041"
                        xFract="0.35331616"
                        y3="7.93713116"
                        yFract="0.99940483"
                        z3="8.25727703"
                        zFract="0.41821539"/>
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                        id="a3"
                        x3="6.1869005"
                        xFract="0.67527088"
                        y3="0.00978477"
                        yFract="0.00123205"
                        z3="8.37201184"
                        zFract="0.42402649"/>
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                        xFract="0.99217268"
                        y3="2.58924987"
                        yFract="0.32602571"
                        z3="8.1908777"
                        zFract="0.41485239"/>
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                        id="a5"
                        x3="4.76862055"
                        xFract="0.68618338"
                        y3="2.63964874"
                        yFract="0.33237169"
                        z3="8.25636782"
                        zFract="0.41816934"/>
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                        id="a6"
                        x3="-3.01458943"
                        xFract="0.00771025"
                        y3="5.34388948"
                        yFract="0.67287649"
                        z3="8.33133312"
                        zFract="0.42196619"/>
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                        x3="0.09045873"
                        xFract="0.35332117"
                        y3="5.45537395"
                        yFract="0.68691407"
                        z3="8.26185707"
                        zFract="0.41844736"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.09567608"
                        xFract="0.68119352"
                        y3="5.45801604"
                        yFract="0.68724675"
                        z3="8.28564493"
                        zFract="0.41965217"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.52486306"
                        xFract="0.22066914"
                        y3="0.86390562"
                        yFract="0.10877878"
                        z3="5.84422539"
                        zFract="0.29599891"/>
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                        id="a10"
                        x3="4.5616414"
                        xFract="0.5519366"
                        y3="0.86580944"
                        yFract="0.1090185"
                        z3="5.75430218"
                        zFract="0.29144447"/>
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                        id="a11"
                        x3="7.59020571"
                        xFract="0.88118942"
                        y3="0.84994041"
                        yFract="0.10702035"
                        z3="5.74576701"
                        zFract="0.29101218"/>
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                        id="a12"
                        x3="-0.01657663"
                        xFract="0.22075674"
                        y3="3.53514889"
                        yFract="0.4451287"
                        z3="5.84435906"
                        zFract="0.29600568"/>
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                        id="a13"
                        x3="3.0453459"
                        xFract="0.55435519"
                        y3="3.53052649"
                        yFract="0.44454667"
                        z3="5.85139447"
                        zFract="0.29636201"/>
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                        id="a14"
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                        xFract="0.88751865"
                        y3="3.54181862"
                        yFract="0.44596852"
                        z3="5.77251234"
                        zFract="0.29236678"/>
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                        x3="-1.58218247"
                        xFract="0.21427742"
                        y3="6.14394208"
                        yFract="0.77361521"
                        z3="5.76011898"
                        zFract="0.29173908"/>
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                        id="a16"
                        x3="1.50577551"
                        xFract="0.55243559"
                        y3="6.16665024"
                        yFract="0.77647451"
                        z3="5.75907156"
                        zFract="0.29168603"/>
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                        id="a17"
                        x3="4.56596519"
                        xFract="0.88384444"
                        y3="6.13025024"
                        yFract="0.7718912"
                        z3="5.75285553"
                        zFract="0.2913712"/>
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                        id="a18"
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                        xFract="0.77028611"
                        y3="7.01193871"
                        yFract="0.88290911"
                        z3="3.3417856"
                        zFract="0.16925509"/>
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                        id="a19"
                        x3="-0.05213975"
                        xFract="0.43706931"
                        y3="7.03259341"
                        yFract="0.88550985"
                        z3="3.3584111"
                        zFract="0.17009714"/>
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                        id="a20"
                        x3="-3.13168058"
                        xFract="0.10261766"
                        y3="7.05417962"
                        yFract="0.88822788"
                        z3="3.38714387"
                        zFract="0.1715524"/>
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                        xFract="0.76848332"
                        y3="4.34785986"
                        yFract="0.5474613"
                        z3="3.38170694"
                        zFract="0.17127703"/>
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                        id="a22"
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                        xFract="0.43624966"
                        y3="4.40478892"
                        yFract="0.55462953"
                        z3="3.3847576"
                        zFract="0.17143154"/>
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                        id="a23"
                        x3="-1.56676802"
                        xFract="0.10274319"
                        y3="4.34566545"
                        yFract="0.54718499"
                        z3="3.38420318"
                        zFract="0.17140346"/>
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                        id="a24"
                        x3="6.06392641"
                        xFract="0.76995876"
                        y3="1.72677752"
                        yFract="0.2174274"
                        z3="3.35698617"
                        zFract="0.17002497"/>
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                        id="a25"
                        x3="2.98008183"
                        xFract="0.43580442"
                        y3="1.76054042"
                        yFract="0.22167866"
                        z3="3.38977259"
                        zFract="0.17168554"/>
                  <atom elementType="Ti"
                        id="a26"
                        x3="-0.04101143"
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                        y3="1.70755711"
                        yFract="0.21500726"
                        z3="3.39300924"
                        zFract="0.17184947"/>
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                        z3="7.05043689"
                        zFract="0.35709123"/>
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                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" 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 a59" order="S"/>
                  <bond atomRefs2="a24 a39" 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 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
               </bondArray>
               <formula concise="C18NiO15Ti26">
                  <atomArray count="18 1 15 26" elementType="C Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1759.418999999999</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">432.0000</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 Ni 02Aug2007</array>
                  <array dictRef="cc:atomType" size="4">Ti C O Ni</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 58.690</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 15 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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-552.94536408</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-552.89407664</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-552.92826827</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3453</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4830772E-06</array>
                  </module>
               </property>
            </propertyList>
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                  <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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                        z3="8.341863"
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                        xFract="0.77477701"
                        y3="7.02705967"
                        yFract="0.88481306"
                        z3="3.1870342"
                        zFract="0.16141723"/>
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                        id="a19"
                        x3="-0.04604194"
                        xFract="0.44080244"
                        y3="7.08132778"
                        yFract="0.89164623"
                        z3="3.2195155"
                        zFract="0.16306235"/>
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                        id="a20"
                        x3="-3.08769988"
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                        y3="7.08070591"
                        yFract="0.89156793"
                        z3="3.21293314"
                        zFract="0.16272896"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="4.56143415"
                        xFract="0.7723981"
                        y3="4.36791668"
                        yFract="0.54998675"
                        z3="3.243402"
                        zFract="0.16427215"/>
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                        id="a22"
                        x3="1.48136542"
                        xFract="0.43994002"
                        y3="4.42208232"
                        yFract="0.55680702"
                        z3="3.25558405"
                        zFract="0.16488915"/>
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                        id="a23"
                        x3="-1.5301923"
                        xFract="0.10868548"
                        y3="4.37670008"
                        yFract="0.55109271"
                        z3="3.21594709"
                        zFract="0.16288161"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="6.09243393"
                        xFract="0.77463265"
                        y3="1.75164023"
                        yFract="0.22055799"
                        z3="3.22016024"
                        zFract="0.163095"/>
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                        id="a25"
                        x3="3.0159661"
                        xFract="0.44123919"
                        y3="1.78471164"
                        yFract="0.22472218"
                        z3="3.22066395"
                        zFract="0.16312051"/>
                  <atom elementType="Ti"
                        id="a26"
                        x3="-0.04239805"
                        xFract="0.10478141"
                        y3="1.7377538"
                        yFract="0.21880948"
                        z3="3.28444937"
                        zFract="0.16635112"/>
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                        x3="3.07640414"
                        xFract="0.77924409"
                        y3="7.04880378"
                        yFract="0.88755097"
                        z3="7.06703491"
                        zFract="0.3579319"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.01733753"
                        xFract="0.44184922"
                        y3="7.04823694"
                        yFract="0.8874796"
                        z3="7.06660471"
                        zFract="0.35791011"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.05502869"
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                        y3="7.08029733"
                        yFract="0.89151649"
                        z3="7.06306807"
                        zFract="0.35773098"/>
                  <atom elementType="C"
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                        y3="4.39935739"
                        yFract="0.55394561"
                        z3="7.06795443"
                        zFract="0.35797847"/>
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                        zFract="0.35818903"/>
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                        z3="7.06586355"
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                        yFract="0.33374641"
                        z3="7.85889444"
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                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a5 a14" order="S"/>
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                  <bond atomRefs2="a5 a30" order="S"/>
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                  <bond atomRefs2="a7 a31" order="S"/>
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                  <bond atomRefs2="a17 a36" order="S"/>
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                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
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                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a38" 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 a53" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" 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 a40" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
               </bondArray>
               <formula concise="C18NiO15Ti26">
                  <atomArray count="18 1 15 26" elementType="C Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1759.418999999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
