<?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">2025-11-11T00:21:53.000</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="0.05808278"
                        yFract="0.0073135"
                        z3="8.37319609"
                        zFract="0.42408647"/>
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                        id="a2"
                        x3="3.07075327"
                        xFract="0.3380843"
                        y3="0.05133426"
                        yFract="0.00646376"
                        z3="8.38751232"
                        zFract="0.42481156"/>
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                        id="a3"
                        x3="6.14628005"
                        xFract="0.6739494"
                        y3="0.05915143"
                        yFract="0.00744806"
                        z3="8.35770667"
                        zFract="0.42330196"/>
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                        y3="2.71012907"
                        yFract="0.34124623"
                        z3="8.36692833"
                        zFract="0.42376902"/>
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                        x3="4.63144054"
                        xFract="0.67662004"
                        y3="2.72535012"
                        yFract="0.34316279"
                        z3="8.39894908"
                        zFract="0.42539081"/>
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                        id="a6"
                        x3="-3.02524373"
                        xFract="0.00707325"
                        y3="5.35222533"
                        yFract="0.6739261"
                        z3="8.34169224"
                        zFract="0.42249086"/>
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                        xFract="0.33934097"
                        y3="5.34787558"
                        yFract="0.6733784"
                        z3="8.3908783"
                        zFract="0.42498204"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.10025678"
                        xFract="0.6727842"
                        y3="5.3165108"
                        yFract="0.6694291"
                        z3="8.4015399"
                        zFract="0.42552203"/>
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                        id="a9"
                        x3="1.50162193"
                        xFract="0.21612045"
                        y3="0.83191033"
                        yFract="0.10475009"
                        z3="5.7278232"
                        zFract="0.29010336"/>
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                        id="a10"
                        x3="4.56737386"
                        xFract="0.55044975"
                        y3="0.83226382"
                        yFract="0.1047946"
                        z3="5.7467317"
                        zFract="0.29106104"/>
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                        x3="7.61504181"
                        xFract="0.88274675"
                        y3="0.83165921"
                        yFract="0.10471847"
                        z3="5.74390159"
                        zFract="0.2909177"/>
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                        id="a12"
                        x3="-0.0548305"
                        xFract="0.21428404"
                        y3="3.49859601"
                        yFract="0.44052614"
                        z3="5.72890636"
                        zFract="0.29015822"/>
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                        id="a13"
                        x3="3.03832269"
                        xFract="0.55185381"
                        y3="3.50295983"
                        yFract="0.44107561"
                        z3="5.74298487"
                        zFract="0.29087127"/>
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                        x3="6.08685615"
                        xFract="0.88311895"
                        y3="3.48446634"
                        yFract="0.438747"
                        z3="5.7560363"
                        zFract="0.2915323"/>
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                        x3="-1.54793165"
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                        y3="6.15754783"
                        yFract="0.77532838"
                        z3="5.75915389"
                        zFract="0.2916902"/>
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                        xFract="0.54983774"
                        y3="6.13243846"
                        yFract="0.77216673"
                        z3="5.75455273"
                        zFract="0.29145716"/>
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                        x3="4.55973193"
                        xFract="0.88483339"
                        y3="6.15675476"
                        yFract="0.77522852"
                        z3="5.7578802"
                        zFract="0.29162569"/>
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                        x3="3.02430898"
                        xFract="0.77188748"
                        y3="7.02218458"
                        yFract="0.88419922"
                        z3="3.12608511"
                        zFract="0.15833027"/>
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                        id="a19"
                        x3="-0.03174431"
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                        y3="7.01708352"
                        yFract="0.88355692"
                        z3="3.1266796"
                        zFract="0.15836038"/>
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                        id="a20"
                        x3="-3.08846933"
                        xFract="0.1049152"
                        y3="7.01582903"
                        yFract="0.88339896"
                        z3="3.13617571"
                        zFract="0.15884134"/>
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                        id="a21"
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                        xFract="0.77962939"
                        y3="4.4039968"
                        yFract="0.55452979"
                        z3="3.15944253"
                        zFract="0.16001976"/>
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                        id="a22"
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                        xFract="0.44516823"
                        y3="4.36529144"
                        yFract="0.5496562"
                        z3="3.12453362"
                        zFract="0.15825169"/>
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                        id="a23"
                        x3="-1.51326985"
                        xFract="0.1118287"
                        y3="4.39731556"
                        yFract="0.55368852"
                        z3="3.15420936"
                        zFract="0.15975471"/>
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                        id="a24"
                        x3="6.14136972"
                        xFract="0.78186862"
                        y3="1.78181459"
                        yFract="0.2243574"
                        z3="3.1108563"
                        zFract="0.15755896"/>
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                        id="a25"
                        x3="3.09211226"
                        xFract="0.44566076"
                        y3="1.72305334"
                        yFract="0.21695847"
                        z3="3.12670468"
                        zFract="0.15836165"/>
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                        id="a26"
                        x3="0.03588652"
                        xFract="0.11239182"
                        y3="1.72304246"
                        yFract="0.2169571"
                        z3="3.12513779"
                        zFract="0.15828229"/>
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                        z3="7.04659212"
                        zFract="0.3568965"/>
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                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
               </bondArray>
               <formula concise="C18NiO13Ti26">
                  <atomArray count="18 1 13 26" elementType="C Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1727.420199999999</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">420.0000</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 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">-533.97049390</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-533.95241560</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-533.96446780</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2189</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3356711E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <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>
               </crystal>
               <atomArray>
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                        y3="0.18005011"
                        yFract="0.02267103"
                        z3="8.23254522"
                        zFract="0.41696278"/>
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                        id="a2"
                        x3="3.02728494"
                        xFract="0.32691731"
                        y3="-0.05074942"
                        yFract="-0.00639012"
                        z3="8.21372426"
                        zFract="0.41600953"/>
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                        x3="6.27844862"
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                        y3="-0.0305775"
                        yFract="-0.00385017"
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                        z3="8.28333417"
                        zFract="0.41953514"/>
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                        id="a5"
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                        y3="2.76712612"
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                        z3="8.23786525"
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                        id="a6"
                        x3="-2.89389103"
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                        yFract="0.68810091"
                        z3="8.29745376"
                        zFract="0.42025027"/>
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                        id="a8"
                        x3="2.92336188"
                        xFract="0.65269946"
                        y3="5.30388168"
                        yFract="0.6678389"
                        z3="8.2222653"
                        zFract="0.41644212"/>
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                        id="a9"
                        x3="1.51847321"
                        xFract="0.21998626"
                        y3="0.86412656"
                        yFract="0.1088066"
                        z3="5.76600655"
                        zFract="0.29203728"/>
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                        id="a10"
                        x3="4.54930532"
                        xFract="0.55112832"
                        y3="0.87433797"
                        yFract="0.11009237"
                        z3="5.80185363"
                        zFract="0.29385287"/>
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                        id="a11"
                        x3="7.61207986"
                        xFract="0.88507323"
                        y3="0.87374321"
                        yFract="0.11001748"
                        z3="5.73680765"
                        zFract="0.29055841"/>
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                        id="a12"
                        x3="-0.02368366"
                        xFract="0.21871016"
                        y3="3.51495143"
                        yFract="0.44258553"
                        z3="5.81130885"
                        zFract="0.29433176"/>
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                        id="a13"
                        x3="3.03827757"
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                        y3="3.51666972"
                        yFract="0.44280189"
                        z3="5.76407752"
                        zFract="0.29193958"/>
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                        id="a14"
                        x3="6.0930319"
                        xFract="0.88592696"
                        y3="3.51837181"
                        yFract="0.44301621"
                        z3="5.7509176"
                        zFract="0.29127305"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="-1.5487105"
                        xFract="0.21801746"
                        y3="6.14537254"
                        yFract="0.77379532"
                        z3="5.74262671"
                        zFract="0.29085314"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="1.5038281"
                        xFract="0.55130557"
                        y3="6.15207453"
                        yFract="0.7746392"
                        z3="5.73808575"
                        zFract="0.29062314"/>
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                        x3="4.58423181"
                        xFract="0.88748261"
                        y3="6.15639954"
                        yFract="0.77518378"
                        z3="5.77857951"
                        zFract="0.29267408"/>
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                        id="a18"
                        x3="3.06199566"
                        xFract="0.77645873"
                        y3="7.02951814"
                        yFract="0.88512262"
                        z3="3.17850427"
                        zFract="0.1609852"/>
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                        x3="0.00183439"
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                        y3="7.031858"
                        yFract="0.88541724"
                        z3="3.18341921"
                        zFract="0.16123414"/>
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                        id="a20"
                        x3="-3.05553029"
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                        y3="7.05294004"
                        yFract="0.88807179"
                        z3="3.1619938"
                        zFract="0.16014898"/>
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                        x3="4.58350052"
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                        y3="4.37144965"
                        yFract="0.55043161"
                        z3="3.21836012"
                        zFract="0.16300383"/>
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                        id="a22"
                        x3="1.53538419"
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                        y3="4.37827099"
                        yFract="0.55129052"
                        z3="3.18331261"
                        zFract="0.16122874"/>
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                        id="a23"
                        x3="-1.52280607"
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                        y3="4.37984371"
                        yFract="0.55148855"
                        z3="3.18322398"
                        zFract="0.16122425"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="6.11570171"
                        xFract="0.77740314"
                        y3="1.75534498"
                        yFract="0.22102447"
                        z3="3.16140723"
                        zFract="0.16011927"/>
                  <atom elementType="Ti"
                        id="a25"
                        x3="3.06191244"
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                        y3="1.72363924"
                        yFract="0.21703224"
                        z3="3.21719861"
                        zFract="0.162945"/>
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                        id="a26"
                        x3="-0.00058255"
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                        y3="1.72234996"
                        yFract="0.2168699"
                        z3="3.21876562"
                        zFract="0.16302436"/>
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                        y3="7.07827065"
                        yFract="0.8912613"
                        z3="7.06077358"
                        zFract="0.35761477"/>
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                        y3="7.05256754"
                        yFract="0.88802489"
                        z3="7.05946743"
                        zFract="0.35754862"/>
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                        y3="7.05305481"
                        yFract="0.88808624"
                        z3="7.06260033"
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                  <bond atomRefs2="a3 a47" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
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                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
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                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
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                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
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                  <bond atomRefs2="a22 a53" order="S"/>
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                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
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                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
               </bondArray>
               <formula concise="C18NiO13Ti26">
                  <atomArray count="18 1 13 26" elementType="C Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1727.420199999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
