<?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">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 28 2025 12:32:09) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
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               <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 Ag 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ag H N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">107.868 1.000 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 1.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">64 4 1 3</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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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a69 a71" order="S"/>
                     <bond atomRefs2="a69 a70" order="S"/>
                     <bond atomRefs2="a69 a72" order="S"/>
                  </bondArray>
                  <formula concise="H4NO3Ag64">
                     <atomArray count="4 1 3 64" elementType="H N O Ag"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">6965.569699999994</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="72">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="72">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="72">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="72">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-82.20039614</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-82.21781443</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-82.20620224</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.5992</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.94613250123068</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.946131267481704</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.445825</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ag"
                        id="a1"
                        x3="3.00145894"
                        xFract="0.16802275"
                        y3="1.73721947"
                        yFract="0.16802275"
                        z3="1.46751306"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="5.98241494"
                        xFract="0.41802275"
                        y3="1.73721947"
                        yFract="0.16802275"
                        z3="1.64994506"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="4.48635494"
                        xFract="0.16802275"
                        y3="4.32201747"
                        yFract="0.41802275"
                        z3="1.64994506"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="7.46731094"
                        xFract="0.41802275"
                        y3="4.32201747"
                        yFract="0.41802275"
                        z3="1.83237706"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="4.34121454"
                        xFract="0.24302275"
                        y3="2.51265887"
                        yFract="0.24302275"
                        z3="4.02155476"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="7.32217054"
                        xFract="0.49302275"
                        y3="2.51265887"
                        yFract="0.24302275"
                        z3="4.20398676"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="5.82611054"
                        xFract="0.24302275"
                        y3="5.09745687"
                        yFract="0.49302275"
                        z3="4.20398676"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="8.80706654"
                        xFract="0.49302275"
                        y3="5.09745687"
                        yFract="0.49302275"
                        z3="4.38641876"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="1.22859218"
                        xFract="0.07072735"
                        y3="0.67061781"
                        yFract="0.06486172"
                        z3="6.18596752"
                        zFract="0.24900057"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="4.20050446"
                        xFract="0.3202516"
                        y3="0.66475"
                        yFract="0.06429419"
                        z3="6.35385626"
                        zFract="0.2484368"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="2.68052632"
                        xFract="0.06569996"
                        y3="3.3023874"
                        yFract="0.31940479"
                        z3="6.34298817"
                        zFract="0.24797553"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.70937771"
                        xFract="0.31965798"
                        y3="3.30360702"
                        yFract="0.31952275"
                        z3="6.53855605"
                        zFract="0.24839121"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.56812846"
                        xFract="0.14439621"
                        y3="1.47330492"
                        yFract="0.1424971"
                        z3="8.66090903"
                        zFract="0.3457259"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="5.53833529"
                        xFract="0.39325334"
                        y3="1.47831508"
                        yFract="0.14298168"
                        z3="8.85739342"
                        zFract="0.34632039"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="4.0502914"
                        xFract="0.14412155"
                        y3="4.05904622"
                        yFract="0.39258834"
                        z3="8.84630189"
                        zFract="0.3458525"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="7.012853"
                        xFract="0.39311646"
                        y3="4.0478883"
                        yFract="0.39150915"
                        z3="9.05738873"
                        zFract="0.34708689"/>
                  <atom elementType="Ag"
                        id="a17"
                        x3="5.97125094"
                        xFract="0.16802275"
                        y3="6.90681547"
                        yFract="0.66802275"
                        z3="1.83237706"
                        zFract="0.0500"/>
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                        id="a18"
                        x3="8.95220694"
                        xFract="0.41802275"
                        y3="6.90681547"
                        yFract="0.66802275"
                        z3="2.01480906"
                        zFract="0.0500"/>
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                        id="a19"
                        x3="7.45614694"
                        xFract="0.16802275"
                        y3="9.49161347"
                        yFract="0.91802275"
                        z3="2.01480906"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a20"
                        x3="10.43710294"
                        xFract="0.41802275"
                        y3="9.49161347"
                        yFract="0.91802275"
                        z3="2.19724106"
                        zFract="0.0500"/>
                  <atom elementType="Ag"
                        id="a21"
                        x3="7.31100654"
                        xFract="0.24302275"
                        y3="7.68225487"
                        yFract="0.74302275"
                        z3="4.38641876"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a22"
                        x3="10.29196254"
                        xFract="0.49302275"
                        y3="7.68225487"
                        yFract="0.74302275"
                        z3="4.56885076"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a23"
                        x3="8.79590254"
                        xFract="0.24302275"
                        y3="10.26705287"
                        yFract="0.99302275"
                        z3="4.56885076"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a24"
                        x3="11.77685854"
                        xFract="0.49302275"
                        y3="10.26705287"
                        yFract="0.99302275"
                        z3="4.75128276"
                        zFract="0.1500"/>
                  <atom elementType="Ag"
                        id="a25"
                        x3="4.21948549"
                        xFract="0.07043456"
                        y3="5.8830227"
                        yFract="0.56900217"
                        z3="6.55333938"
                        zFract="0.2489883"/>
                  <atom elementType="Ag"
                        id="a26"
                        x3="7.18475277"
                        xFract="0.31869708"
                        y3="5.8917763"
                        yFract="0.56984881"
                        z3="6.73211963"
                        zFract="0.24886551"/>
                  <atom elementType="Ag"
                        id="a27"
                        x3="5.67238031"
                        xFract="0.06809183"
                        y3="8.46074141"
                        yFract="0.81831747"
                        z3="6.70528041"
                        zFract="0.24783139"/>
                  <atom elementType="Ag"
                        id="a28"
                        x3="8.6453874"
                        xFract="0.3188198"
                        y3="8.43179461"
                        yFract="0.81551775"
                        z3="6.91795963"
                        zFract="0.24913055"/>
                  <atom elementType="Ag"
                        id="a29"
                        x3="5.5227592"
                        xFract="0.14292096"
                        y3="6.64712973"
                        yFract="0.64290611"
                        z3="9.09536866"
                        zFract="0.34860467"/>
                  <atom elementType="Ag"
                        id="a30"
                        x3="8.40260437"
                        xFract="0.38473388"
                        y3="6.64105528"
                        yFract="0.6423186"
                        z3="10.15278017"
                        zFract="0.38465919"/>
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                        id="a31"
                        x3="7.00808861"
                        xFract="0.14273762"
                        y3="9.23648761"
                        yFract="0.89334714"
                        z3="9.28219768"
                        zFract="0.34877684"/>
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                        id="a32"
                        x3="10.0026375"
                        xFract="0.39369059"
                        y3="9.24036905"
                        yFract="0.89372255"
                        z3="9.43799967"
                        zFract="0.34764784"/>
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                        id="a33"
                        x3="8.96337094"
                        xFract="0.66802275"
                        y3="1.73721947"
                        yFract="0.16802275"
                        z3="1.83237706"
                        zFract="0.0500"/>
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                        id="a34"
                        x3="11.94432694"
                        xFract="0.91802275"
                        y3="1.73721947"
                        yFract="0.16802275"
                        z3="2.01480906"
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                        x3="10.44826694"
                        xFract="0.66802275"
                        y3="4.32201747"
                        yFract="0.41802275"
                        z3="2.01480906"
                        zFract="0.0500"/>
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                        id="a36"
                        x3="13.42922294"
                        xFract="0.91802275"
                        y3="4.32201747"
                        yFract="0.41802275"
                        z3="2.19724106"
                        zFract="0.0500"/>
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                        id="a37"
                        x3="10.30312654"
                        xFract="0.74302275"
                        y3="2.51265887"
                        yFract="0.24302275"
                        z3="4.38641876"
                        zFract="0.1500"/>
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                        id="a38"
                        x3="13.28408254"
                        xFract="0.99302275"
                        y3="2.51265887"
                        yFract="0.24302275"
                        z3="4.56885076"
                        zFract="0.1500"/>
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                        id="a39"
                        x3="11.78802254"
                        xFract="0.74302275"
                        y3="5.09745687"
                        yFract="0.49302275"
                        z3="4.56885076"
                        zFract="0.1500"/>
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                        id="a40"
                        x3="14.76897854"
                        xFract="0.99302275"
                        y3="5.09745687"
                        yFract="0.49302275"
                        z3="4.75128276"
                        zFract="0.1500"/>
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                        id="a41"
                        x3="7.17301389"
                        xFract="0.56751379"
                        y3="0.70687319"
                        yFract="0.06836832"
                        z3="6.52382049"
                        zFract="0.24788689"/>
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                        id="a42"
                        x3="10.16393366"
                        xFract="0.81837415"
                        y3="0.70635952"
                        yFract="0.06831864"
                        z3="6.71131674"
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                        id="a43"
                        x3="8.68855161"
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                        y3="3.29445394"
                        yFract="0.31863747"
                        z3="6.72461205"
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                        x3="11.61959297"
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                        y3="3.30487966"
                        yFract="0.31964583"
                        z3="6.90715793"
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                        x3="8.52219186"
                        xFract="0.64416451"
                        y3="1.46445172"
                        yFract="0.14164083"
                        z3="9.03909158"
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                        y3="1.46043917"
                        yFract="0.14125274"
                        z3="9.21051912"
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                        y3="4.04488509"
                        yFract="0.39121868"
                        z3="9.36933578"
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                        id="a48"
                        x3="13.02277762"
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                        y3="4.03714124"
                        yFract="0.3904697"
                        z3="9.44219497"
                        zFract="0.34779804"/>
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                        y3="6.90681547"
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                        id="a50"
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                        y3="6.90681547"
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                        x3="11.63676151"
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         </module>
      </module>
   </module>
</module>
