<?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 Jul 12 2022 11:36:42) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-07-08T03:21:33.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.829199791355054</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.012800217</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">60.0</scalar>
               </crystal>
               <atomArray>
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                        y3="4.97734127"
                        yFract="0.58472091"
                        z3="5.15439752"
                        zFract="0.27110144"/>
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                        id="a2"
                        x3="3.68914677"
                        xFract="0.33309957"
                        y3="0.71887824"
                        yFract="0.08445134"
                        z3="5.13646788"
                        zFract="0.27015841"/>
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                        id="a3"
                        x3="8.60709778"
                        xFract="0.83327752"
                        y3="0.72165301"
                        yFract="0.08477731"
                        z3="5.14347485"
                        zFract="0.27052695"/>
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                        id="a4"
                        x3="6.15002956"
                        xFract="0.33337063"
                        y3="4.97663756"
                        yFract="0.58463824"
                        z3="5.14777099"
                        zFract="0.27075291"/>
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                        id="a5"
                        x3="9.83605944"
                        xFract="0.58344883"
                        y3="7.1035289"
                        yFract="0.83449811"
                        z3="5.15533599"
                        zFract="0.2711508"/>
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                        id="a6"
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                        xFract="0.83303893"
                        y3="7.10607486"
                        yFract="0.8347972"
                        z3="5.14760367"
                        zFract="0.27074411"/>
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                        id="a7"
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                        xFract="0.0824555"
                        y3="2.84988956"
                        yFract="0.33479521"
                        z3="5.14970649"
                        zFract="0.27085471"/>
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                        id="a8"
                        x3="9.8257006"
                        xFract="0.83239675"
                        y3="2.84732981"
                        yFract="0.3344945"
                        z3="5.1615393"
                        zFract="0.27147707"/>
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                        xFract="0.58371538"
                        y3="4.96425253"
                        yFract="0.58318329"
                        z3="5.17037702"
                        zFract="0.2719419"/>
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                        id="a10"
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                        xFract="0.08303628"
                        y3="4.97657057"
                        yFract="0.58463037"
                        z3="5.14894731"
                        zFract="0.27081478"/>
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                        id="a11"
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                        xFract="0.08266518"
                        y3="0.72815575"
                        yFract="0.08554123"
                        z3="5.13478163"
                        zFract="0.27006972"/>
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                        xFract="0.58305478"
                        y3="0.71959387"
                        yFract="0.08453541"
                        z3="5.16249241"
                        zFract="0.2715272"/>
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                        x3="7.38714582"
                        xFract="0.33458781"
                        y3="7.09866368"
                        yFract="0.83392656"
                        z3="5.14181294"
                        zFract="0.27043954"/>
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                        y3="7.1050784"
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                        z3="5.16423246"
                        zFract="0.27161872"/>
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                        id="a16"
                        x3="7.37378499"
                        xFract="0.58308923"
                        y3="2.84486651"
                        yFract="0.33420512"
                        z3="5.17925143"
                        zFract="0.27240866"/>
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                        id="a17"
                        x3="12.29403721"
                        xFract="0.91667229"
                        y3="5.6878507"
                        yFract="0.66818911"
                        z3="7.1357933"
                        zFract="0.37531522"/>
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                        id="a18"
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                        xFract="0.91579253"
                        y3="3.55615754"
                        yFract="0.41776514"
                        z3="7.13710784"
                        zFract="0.37538436"/>
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                        id="a19"
                        x3="9.82978335"
                        xFract="0.66640145"
                        y3="5.68041713"
                        yFract="0.66731584"
                        z3="7.13981184"
                        zFract="0.37552658"/>
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                        id="a20"
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                        xFract="0.16733141"
                        y3="1.4294727"
                        yFract="0.16792953"
                        z3="7.1430155"
                        zFract="0.37569508"/>
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                        id="a21"
                        x3="9.82865348"
                        xFract="0.91619903"
                        y3="1.42573792"
                        yFract="0.16749078"
                        z3="7.15541888"
                        zFract="0.37634745"/>
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                        id="a22"
                        x3="13.52974681"
                        xFract="0.91742843"
                        y3="7.81528947"
                        yFract="0.91811329"
                        z3="7.13446164"
                        zFract="0.37524518"/>
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                        id="a23"
                        x3="8.61053938"
                        xFract="0.41681221"
                        y3="7.81779993"
                        yFract="0.91840821"
                        z3="7.14636822"
                        zFract="0.37587142"/>
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                        id="a24"
                        x3="4.92720309"
                        xFract="0.41718143"
                        y3="1.43178849"
                        yFract="0.16820158"
                        z3="7.16479656"
                        zFract="0.37684068"/>
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                        id="a25"
                        x3="7.38413685"
                        xFract="0.66777837"
                        y3="1.42099152"
                        yFract="0.16693319"
                        z3="7.17049109"
                        zFract="0.37714019"/>
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                        id="a26"
                        x3="4.92726693"
                        xFract="0.16712034"
                        y3="5.68910746"
                        yFract="0.66833675"
                        z3="7.1351712"
                        zFract="0.3752825"/>
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                        id="a27"
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                        xFract="0.41670251"
                        y3="5.67744547"
                        yFract="0.66696674"
                        z3="7.15868262"
                        zFract="0.37651911"/>
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                        z3="7.17608769"
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                        xFract="0.66519558"
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                        yFract="0.41564414"
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                        xFract="0.99710655"
                        y3="2.18415852"
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                        yFract="0.25212723"
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                        yFract="0.74749625"
                        z3="9.11970314"
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                        id="a36"
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                        xFract="0.50625324"
                        y3="6.36251101"
                        yFract="0.74744588"
                        z3="9.12473126"
                        zFract="0.47992569"/>
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                        id="a37"
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                  <bond atomRefs2="a9 a52" order="S"/>
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                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a64" order="S"/>
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                  <bond atomRefs2="a10 a14" order="S"/>
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                  <bond atomRefs2="a11 a20" order="S"/>
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                  <bond atomRefs2="a17 a22" order="S"/>
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                  <bond atomRefs2="a42 a44" order="S"/>
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                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a67" order="S"/>
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                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
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                  <bond atomRefs2="a50 a64" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
               </bondArray>
               <formula concise="C2Ni64O">
                  <atomArray count="2 64 1" elementType="C Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3796.3984000000046</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">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</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">0.5000</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">654.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</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="3">PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 6.000 4.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 1 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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">-372.88973126</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-372.72777183</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-372.80875155</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.3104</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5115349E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.829199791</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.829199791355054</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.012800217</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">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="11.06153"
                        xFract="0.83288481"
                        y3="4.97954"
                        yFract="0.58497921"
                        z3="5.16564"
                        zFract="0.27169275"/>
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                        id="a2"
                        x3="3.69228"
                        xFract="0.33332543"
                        y3="0.72046"
                        yFract="0.08463716"
                        z3="5.15017"
                        zFract="0.27087909"/>
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                        id="a3"
                        x3="8.60572"
                        xFract="0.83330375"
                        y3="0.71882"
                        yFract="0.0844445"
                        z3="5.16447"
                        zFract="0.27163121"/>
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                        id="a4"
                        x3="6.14956"
                        xFract="0.33341611"
                        y3="4.97505"
                        yFract="0.58445174"
                        z3="5.16447"
                        zFract="0.27163121"/>
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                        id="a5"
                        x3="9.83495"
                        xFract="0.58317143"
                        y3="7.10633"
                        yFract="0.83482717"
                        z3="5.15676"
                        zFract="0.2712257"/>
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                        id="a6"
                        x3="12.2932"
                        xFract="0.83333681"
                        y3="7.10516"
                        yFract="0.83468973"
                        z3="5.15896"
                        zFract="0.27134141"/>
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                        id="a7"
                        x3="2.46444"
                        xFract="0.08351322"
                        y3="2.84675"
                        yFract="0.33442639"
                        z3="5.16564"
                        zFract="0.27169275"/>
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                        id="a8"
                        x3="9.83133"
                        xFract="0.83309634"
                        y3="2.84517"
                        yFract="0.33424077"
                        z3="5.16749"
                        zFract="0.27179005"/>
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                        id="a9"
                        x3="8.60671"
                        xFract="0.5833104"
                        y3="4.97659"
                        yFract="0.58463265"
                        z3="5.1671"
                        zFract="0.27176954"/>
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                        id="a10"
                        x3="3.69057"
                        xFract="0.08326355"
                        y3="4.97472"
                        yFract="0.58441297"
                        z3="5.16566"
                        zFract="0.2716938"/>
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                        id="a11"
                        x3="1.23517"
                        xFract="0.08328425"
                        y3="0.72149"
                        yFract="0.08475816"
                        z3="5.1578"
                        zFract="0.2712804"/>
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                        id="a12"
                        x3="6.14651"
                        xFract="0.58293615"
                        y3="0.72177"
                        yFract="0.08479105"
                        z3="5.16865"
                        zFract="0.27185107"/>
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                        id="a13"
                        x3="7.37933"
                        xFract="0.3333723"
                        y3="7.10582"
                        yFract="0.83476726"
                        z3="5.15197"
                        zFract="0.27097376"/>
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                        id="a14"
                        x3="4.91973"
                        xFract="0.08326752"
                        y3="7.10362"
                        yFract="0.83450881"
                        z3="5.16067"
                        zFract="0.27143135"/>
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                        id="a15"
                        x3="4.91945"
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                        y3="2.84688"
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                        z3="5.16424"
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                        zFract="0.27238018"/>
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                        id="a17"
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                        yFract="0.6659652"
                        z3="7.17538"
                        zFract="0.37739733"/>
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                        id="a18"
                        x3="11.05369"
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                        id="a19"
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                        id="a20"
                        x3="2.45596"
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                        id="a21"
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                        yFract="0.16710923"
                        z3="7.1802"
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                        id="a22"
                        x3="13.51987"
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                        yFract="0.91686928"
                        z3="7.16386"
                        zFract="0.37679142"/>
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                        id="a23"
                        x3="8.6026"
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                        y3="7.80333"
                        yFract="0.91670833"
                        z3="7.1536"
                        zFract="0.37625178"/>
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                        id="a24"
                        x3="4.91639"
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                        y3="1.42309"
                        yFract="0.16717971"
                        z3="7.17814"
                        zFract="0.37754249"/>
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                        id="a25"
                        x3="7.3731"
                        xFract="0.6666556"
                        y3="1.42099"
                        yFract="0.16693301"
                        z3="7.17858"
                        zFract="0.37756564"/>
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                        id="a26"
                        x3="4.91744"
                        xFract="0.16725113"
                        y3="5.66986"
                        yFract="0.66607563"
                        z3="7.16392"
                        zFract="0.37679458"/>
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                        id="a27"
                        x3="7.37674"
                        xFract="0.41761908"
                        y3="5.66706"
                        yFract="0.66574669"
                        z3="7.16868"
                        zFract="0.37704493"/>
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                        id="a28"
                        x3="6.14356"
                        xFract="0.41682844"
                        y3="3.54459"
                        yFract="0.41640623"
                        z3="7.17947"
                        zFract="0.37761245"/>
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                        id="a29"
                        x3="11.05844"
                        xFract="0.66669237"
                        y3="7.80356"
                        yFract="0.91673535"
                        z3="7.16028"
                        zFract="0.37660313"/>
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                        id="a30"
                        x3="3.6815"
                        xFract="0.16640055"
                        y3="3.54363"
                        yFract="0.41629345"
                        z3="7.17555"
                        zFract="0.37740627"/>
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                        id="a31"
                        x3="8.60372"
                        xFract="0.6670877"
                        y3="3.54513"
                        yFract="0.41646966"
                        z3="7.18389"
                        zFract="0.37784492"/>
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                        id="a32"
                        x3="6.14551"
                        xFract="0.16678179"
                        y3="7.80493"
                        yFract="0.9168963"
                        z3="7.15385"
                        zFract="0.37626493"/>
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                        yFract="0.24774043"
                        z3="9.22977"
                        zFract="0.48545032"/>
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                        id="a34"
                        x3="6.10692"
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                        y3="2.09516"
                        yFract="0.24613218"
                        z3="9.28512"
                        zFract="0.48836152"/>
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                        id="a35"
                        x3="3.68696"
                        xFract="0.00072378"
                        y3="6.37368"
                        yFract="0.74875797"
                        z3="9.18025"
                        zFract="0.48284576"/>
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                        id="a36"
                        x3="8.59869"
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                        y3="6.38587"
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                        zFract="0.48207786"/>
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                        id="a37"
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                        y3="6.39939"
                        yFract="0.7517783"
                        z3="9.17135"
                        zFract="0.48237766"/>
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                        id="a38"
                        x3="2.45801"
                        xFract="0.00049095"
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                        yFract="0.49916258"
                        z3="9.24659"
                        zFract="0.48633499"/>
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                        id="a39"
                        x3="9.85344"
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                        y3="4.2651"
                        yFract="0.50104926"
                        z3="9.23687"
                        zFract="0.48582376"/>
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                        id="a40"
                        x3="2.45605"
                        xFract="0.25035801"
                        y3="-0.00826"
                        yFract="-0.00097036"
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                        zFract="0.48192533"/>
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                        id="a41"
                        x3="0.00897"
                        xFract="0.00221364"
                        y3="-0.02215"
                        yFract="-0.00260211"
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                        id="a42"
                        x3="4.90635"
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                        y3="-0.01643"
                        yFract="-0.00193014"
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                        id="a43"
                        x3="6.13928"
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                        y3="6.38597"
                        yFract="0.75020176"
                        z3="9.16632"
                        zFract="0.4821131"/>
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                        id="a44"
                        x3="12.28832"
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                        y3="8.45645"
                        yFract="0.99343462"
                        z3="9.16732"
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                        yFract="0.50152856"
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                        yFract="0.50471688"
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                        id="a50"
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         </module>
      </module>
   </module>
</module>
