<?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">2025-11-06T11:40:25.000</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="7.92068024"
                        yFract="0.99733341"
                        z3="8.32890124"
                        zFract="0.42184302"/>
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                        id="a2"
                        x3="-1.39390406"
                        xFract="0.3474378"
                        y3="7.93291594"
                        yFract="0.99887407"
                        z3="8.30023442"
                        zFract="0.4203911"/>
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                        x3="6.1382497"
                        xFract="0.67147805"
                        y3="0.03380619"
                        yFract="0.00425671"
                        z3="8.42279697"
                        zFract="0.42659866"/>
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                        y3="2.64893285"
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                        z3="8.34740006"
                        zFract="0.42277995"/>
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                        xFract="0.68332021"
                        y3="2.64576047"
                        yFract="0.33314125"
                        z3="8.29274687"
                        zFract="0.42001187"/>
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                        x3="-3.02117878"
                        xFract="0.00719679"
                        y3="5.34714691"
                        yFract="0.67328665"
                        z3="8.36388005"
                        zFract="0.42361463"/>
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                        xFract="0.3411879"
                        y3="5.35769307"
                        yFract="0.67461457"
                        z3="8.3536846"
                        zFract="0.42309825"/>
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                        id="a8"
                        x3="3.08561287"
                        xFract="0.67766079"
                        y3="5.41933316"
                        yFract="0.68237599"
                        z3="8.30815693"
                        zFract="0.42079236"/>
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                        id="a9"
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                        xFract="0.22038813"
                        y3="0.8922428"
                        yFract="0.11234686"
                        z3="5.84767567"
                        zFract="0.29617366"/>
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                        xFract="0.55288405"
                        y3="0.90742938"
                        yFract="0.11425908"
                        z3="5.78317355"
                        zFract="0.29290675"/>
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                        xFract="0.89040833"
                        y3="0.91249756"
                        yFract="0.11489724"
                        z3="5.8056429"
                        zFract="0.29404478"/>
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                        x3="-0.02174845"
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                        y3="3.55923488"
                        yFract="0.44816149"
                        z3="5.83598797"
                        zFract="0.2955817"/>
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                        x3="3.03572686"
                        xFract="0.55434949"
                        y3="3.54709662"
                        yFract="0.4466331"
                        z3="5.84911166"
                        zFract="0.29624639"/>
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                        y3="3.55805488"
                        yFract="0.44801291"
                        z3="5.79923022"
                        zFract="0.29371999"/>
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                        z3="5.78512623"
                        zFract="0.29300565"/>
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                        xFract="0.55363472"
                        y3="6.19115452"
                        yFract="0.77955997"
                        z3="5.83616033"
                        zFract="0.29559043"/>
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                        id="a17"
                        x3="4.55652887"
                        xFract="0.88497962"
                        y3="6.1646253"
                        yFract="0.77621954"
                        z3="5.80089642"
                        zFract="0.29380438"/>
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                        xFract="0.77505223"
                        y3="7.08434804"
                        yFract="0.89202654"
                        z3="3.21946038"
                        zFract="0.16305955"/>
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                        x3="-0.03674868"
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                        y3="7.08575049"
                        yFract="0.89220313"
                        z3="3.21902048"
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                        yFract="0.89265536"
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                        yFract="0.55443341"
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                        z3="3.26499377"
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                        y3="4.43574899"
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                        z3="3.18247123"
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                        id="a24"
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                        xFract="0.77493728"
                        y3="1.78407461"
                        yFract="0.22464197"
                        z3="3.22486058"
                        zFract="0.16333306"/>
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                        id="a25"
                        x3="3.02200981"
                        xFract="0.44210868"
                        y3="1.78805411"
                        yFract="0.22514305"
                        z3="3.21837801"
                        zFract="0.16300473"/>
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                        id="a26"
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                        yFract="0.22363541"
                        z3="3.26258816"
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                        zFract="0.35780869"/>
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                  <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 a44" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a56" 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 a58" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a40" 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="C18HFeO15Ti26">
                  <atomArray count="18 1 1 15 26" elementType="C H Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1756.570599999999</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">431.0000</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 Fe 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Fe H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 55.847 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 8.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 15 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-559.50056640</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-559.51746514</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-559.50619931</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4152</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2407824E-03</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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                        xFract="0.99395203"
                        y3="7.92068957"
                        yFract="0.99733458"
                        z3="8.32894494"
                        zFract="0.42184524"/>
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                        id="a2"
                        x3="-1.39387835"
                        xFract="0.34743953"
                        y3="7.93289887"
                        yFract="0.99887191"
                        z3="8.30026277"
                        zFract="0.42039254"/>
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                        id="a3"
                        x3="6.13826003"
                        xFract="0.6714771"
                        y3="0.03377369"
                        yFract="0.00425262"
                        z3="8.42283747"
                        zFract="0.42660072"/>
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                        id="a4"
                        x3="-1.50230964"
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                        y3="2.64890034"
                        yFract="0.3335366"
                        z3="8.34744557"
                        zFract="0.42278226"/>
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                        id="a5"
                        x3="4.73885607"
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                        y3="2.64573897"
                        yFract="0.33313854"
                        z3="8.29276697"
                        zFract="0.4200129"/>
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                        id="a6"
                        x3="-3.02114628"
                        xFract="0.00720007"
                        y3="5.34714257"
                        yFract="0.6732861"
                        z3="8.36390232"
                        zFract="0.42361577"/>
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                        id="a7"
                        x3="0.03562351"
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                        y3="5.35767779"
                        yFract="0.67461264"
                        z3="8.35371539"
                        zFract="0.42309982"/>
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                        id="a8"
                        x3="3.0856294"
                        xFract="0.6776625"
                        y3="5.41933193"
                        yFract="0.68237583"
                        z3="8.3081865"
                        zFract="0.42079387"/>
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                        id="a9"
                        x3="1.50594309"
                        xFract="0.22038972"
                        y3="0.89223791"
                        yFract="0.11234624"
                        z3="5.84772243"
                        zFract="0.29617603"/>
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                        id="a10"
                        x3="4.54632965"
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                        y3="0.90742036"
                        yFract="0.11425794"
                        z3="5.78320617"
                        zFract="0.29290841"/>
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                        id="a11"
                        x3="7.6386543"
                        xFract="0.89041042"
                        y3="0.91248925"
                        yFract="0.11489619"
                        z3="5.80568191"
                        zFract="0.29404676"/>
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                        id="a12"
                        x3="-0.02172344"
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                        y3="3.55920649"
                        yFract="0.44815791"
                        z3="5.83603198"
                        zFract="0.29558394"/>
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                        id="a13"
                        x3="3.03574342"
                        xFract="0.55435029"
                        y3="3.54708094"
                        yFract="0.44663112"
                        z3="5.84914926"
                        zFract="0.2962483"/>
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                        id="a14"
                        x3="6.10949338"
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                        y3="3.55804981"
                        yFract="0.44801227"
                        z3="5.79925754"
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                        x3="-1.56095818"
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                        y3="6.18847643"
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                        z3="5.78516745"
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                        yFract="0.77955896"
                        z3="5.83620197"
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                        x3="4.55654551"
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                        y3="6.16462331"
                        yFract="0.77621928"
                        z3="5.80093596"
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                        z3="3.21948891"
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                        yFract="0.89220211"
                        z3="3.21905221"
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                        x3="-3.10052419"
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                        y3="7.08933282"
                        yFract="0.89265419"
                        z3="3.216083"
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                        yFract="0.55443194"
                        z3="3.22007548"
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                        id="a22"
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                        y3="4.45539281"
                        yFract="0.56100132"
                        z3="3.26504951"
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                        id="a23"
                        x3="-1.50730692"
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                        y3="4.43573595"
                        yFract="0.55852622"
                        z3="3.18249058"
                        zFract="0.1611871"/>
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                        id="a24"
                        x3="6.07653086"
                        xFract="0.77493945"
                        y3="1.78405828"
                        yFract="0.22463991"
                        z3="3.22489383"
                        zFract="0.16333475"/>
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                        id="a25"
                        x3="3.02205155"
                        xFract="0.44211244"
                        y3="1.78804182"
                        yFract="0.2251415"
                        z3="3.21841791"
                        zFract="0.16300675"/>
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                        id="a26"
                        x3="-0.03728671"
                        xFract="0.10775127"
                        y3="1.77607305"
                        yFract="0.22363445"
                        z3="3.26262661"
                        zFract="0.16524584"/>
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                        id="a27"
                        x3="3.05844605"
                        xFract="0.7793951"
                        y3="7.08230656"
                        yFract="0.89176948"
                        z3="7.06467286"
                        zFract="0.35781226"/>
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                        id="a28"
                        x3="-0.00011746"
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                        y3="7.12845213"
                        yFract="0.8975799"
                        z3="7.06980672"
                        zFract="0.35807228"/>
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                        id="a29"
                        x3="-3.05582446"
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                        y3="7.08408837"
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                        z3="7.06337952"
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               <formula concise="C18HFeO15Ti26">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1756.570599999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
