<?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">2025-11-09T10:37:12.000</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="0.0113432"
                        yFract="0.00142828"
                        z3="8.33167844"
                        zFract="0.42198368"/>
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                        id="a2"
                        x3="3.09341721"
                        xFract="0.33828703"
                        y3="0.01529927"
                        yFract="0.00192641"
                        z3="8.35760735"
                        zFract="0.42329693"/>
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                        x3="6.16130843"
                        xFract="0.67680846"
                        y3="0.07853402"
                        yFract="0.00988862"
                        z3="8.20331074"
                        zFract="0.4154821"/>
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                        yFract="0.33373092"
                        z3="8.35089674"
                        zFract="0.42295705"/>
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                        xFract="0.66896231"
                        y3="2.68426165"
                        yFract="0.33798913"
                        z3="8.35547756"
                        zFract="0.42318906"/>
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                        id="a6"
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                        y3="5.29492404"
                        yFract="0.666711"
                        z3="8.26229716"
                        zFract="0.41846965"/>
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                        xFract="0.33216462"
                        y3="5.28663885"
                        yFract="0.66566777"
                        z3="8.26137255"
                        zFract="0.41842282"/>
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                        id="a8"
                        x3="3.18047961"
                        xFract="0.67877796"
                        y3="5.27276395"
                        yFract="0.66392071"
                        z3="8.23543061"
                        zFract="0.41710891"/>
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                        id="a9"
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                        xFract="0.21776448"
                        y3="0.86715765"
                        yFract="0.10918826"
                        z3="5.84428127"
                        zFract="0.29600174"/>
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                        xFract="0.54897796"
                        y3="0.87501437"
                        yFract="0.11017754"
                        z3="5.81028039"
                        zFract="0.29427966"/>
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                        xFract="0.88906651"
                        y3="0.88024337"
                        yFract="0.11083595"
                        z3="5.78180745"
                        zFract="0.29283756"/>
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                        y3="3.50847854"
                        yFract="0.4417705"
                        z3="5.79996411"
                        zFract="0.29375716"/>
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                        xFract="0.54883098"
                        y3="3.49177475"
                        yFract="0.43966724"
                        z3="5.79744318"
                        zFract="0.29362948"/>
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                        xFract="0.88455425"
                        y3="3.50358977"
                        yFract="0.44115493"
                        z3="5.79651383"
                        zFract="0.29358241"/>
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                        yFract="0.77550794"
                        z3="5.8013225"
                        zFract="0.29382596"/>
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                        xFract="0.55238011"
                        y3="6.14424197"
                        yFract="0.77365297"
                        z3="5.84365222"
                        zFract="0.29596988"/>
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                        id="a17"
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                        xFract="0.88723685"
                        y3="6.17184056"
                        yFract="0.77712805"
                        z3="5.77577031"
                        zFract="0.29253179"/>
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                        xFract="0.77530748"
                        y3="7.05058935"
                        yFract="0.88777581"
                        z3="3.22079014"
                        zFract="0.1631269"/>
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                        xFract="0.44505064"
                        y3="7.06052231"
                        yFract="0.88902652"
                        z3="3.24097234"
                        zFract="0.16414909"/>
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                        xFract="0.11197071"
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                        yFract="0.8902863"
                        z3="3.21533959"
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                        yFract="0.55708791"
                        z3="3.20629147"
                        zFract="0.16239257"/>
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                        y3="4.43590568"
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                        z3="3.23261803"
                        zFract="0.16372596"/>
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                        y3="4.43133784"
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                        zFract="0.16329458"/>
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                        id="a25"
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                        xFract="0.44368791"
                        y3="1.7862996"
                        yFract="0.22492213"
                        z3="3.18552189"
                        zFract="0.16134063"/>
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                        yFract="0.2206798"
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                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a50 a64" order="S"/>
               </bondArray>
               <formula concise="C18HFeO18Ti26">
                  <atomArray count="18 1 1 18 26" elementType="C H Fe O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1804.5687999999989</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">449.0000</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 18 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">-584.45397601</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-584.44265169</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-584.45020124</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2976</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2206798E-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="0.00767031"
                        y3="0.01131245"
                        yFract="0.00142441"
                        z3="8.33167654"
                        zFract="0.42198359"/>
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                        id="a2"
                        x3="3.09341183"
                        xFract="0.33828341"
                        y3="0.01525136"
                        yFract="0.00192038"
                        z3="8.35760272"
                        zFract="0.4232967"/>
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                        id="a3"
                        x3="6.16130456"
                        xFract="0.67680497"
                        y3="0.0784858"
                        yFract="0.00988255"
                        z3="8.20330677"
                        zFract="0.41548191"/>
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                        id="a4"
                        x3="-1.45814017"
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                        y3="2.65038158"
                        yFract="0.33372311"
                        z3="8.35089005"
                        zFract="0.42295672"/>
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                        id="a5"
                        x3="4.5849329"
                        xFract="0.66895914"
                        y3="2.68422044"
                        yFract="0.33798394"
                        z3="8.35547157"
                        zFract="0.42318877"/>
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                        id="a6"
                        x3="-3.04546048"
                        xFract="0.00125715"
                        y3="5.29486037"
                        yFract="0.66670298"
                        z3="8.2622884"
                        zFract="0.41846921"/>
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                        id="a7"
                        x3="-0.00614085"
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                        y3="5.28656027"
                        yFract="0.66565787"
                        z3="8.26137508"
                        zFract="0.41842296"/>
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                        id="a8"
                        x3="3.18046058"
                        xFract="0.67877303"
                        y3="5.27271885"
                        yFract="0.66391502"
                        z3="8.23542177"
                        zFract="0.41710847"/>
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                        id="a9"
                        x3="1.49634042"
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                        y3="0.86711292"
                        yFract="0.10918263"
                        z3="5.84427595"
                        zFract="0.29600148"/>
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                        id="a10"
                        x3="4.52918764"
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                        y3="0.87496666"
                        yFract="0.11017153"
                        z3="5.81027339"
                        zFract="0.29427931"/>
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                        id="a11"
                        x3="7.64493661"
                        xFract="0.88906286"
                        y3="0.88020374"
                        yFract="0.11083096"
                        z3="5.78180005"
                        zFract="0.29283719"/>
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                        id="a12"
                        x3="-0.02608053"
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                        y3="3.50843464"
                        yFract="0.44176497"
                        z3="5.7999543"
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                        id="a13"
                        x3="3.01705213"
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                        y3="3.49173449"
                        yFract="0.43966217"
                        z3="5.79743278"
                        zFract="0.29362896"/>
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                        id="a14"
                        x3="6.08896952"
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                        y3="3.50354543"
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                        z3="5.79650723"
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                        x3="-1.55600274"
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                        yFract="0.77550208"
                        z3="5.80131148"
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                        x3="1.51819783"
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                        y3="6.14419479"
                        yFract="0.77364702"
                        z3="5.84364336"
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                        z3="5.77576292"
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                        yFract="0.8890212"
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                        y3="7.07048202"
                        yFract="0.89028059"
                        z3="3.21533791"
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                        yFract="0.5570821"
                        z3="3.20628199"
                        zFract="0.16239209"/>
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                        id="a22"
                        x3="1.48797551"
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                        y3="4.43586634"
                        yFract="0.55854264"
                        z3="3.23261014"
                        zFract="0.16372556"/>
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                        id="a23"
                        x3="-1.55206481"
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                        y3="4.43129564"
                        yFract="0.55796712"
                        z3="3.17974965"
                        zFract="0.16104828"/>
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                        id="a24"
                        x3="6.09438542"
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                        y3="1.75030306"
                        yFract="0.22038962"
                        z3="3.22408173"
                        zFract="0.16329362"/>
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                        id="a25"
                        x3="3.03750427"
                        xFract="0.44368493"
                        y3="1.78625387"
                        yFract="0.22491637"
                        z3="3.18551391"
                        zFract="0.16134023"/>
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                        id="a26"
                        x3="-0.02342986"
                        xFract="0.10778203"
                        y3="1.75256093"
                        yFract="0.22067392"
                        z3="3.22391219"
                        zFract="0.16328503"/>
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                        id="a27"
                        x3="3.04044987"
                        xFract="0.77536347"
                        y3="7.04943963"
                        yFract="0.88763103"
                        z3="7.04674888"
                        zFract="0.35690445"/>
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                        x3="0.01822862"
                        xFract="0.44581233"
                        y3="7.04958352"
                        yFract="0.88764915"
                        z3="7.0506963"
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                        z3="7.04755727"
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                        x3="4.60283137"
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         </module>
      </module>
   </module>
</module>
