<?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">2025-11-11T23:28:19.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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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>
               <atomArray>
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                        x3="4.57639398"
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                        y3="7.93814121"
                        yFract="0.99953201"
                        z3="8.26318387"
                        zFract="0.41851456"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="-1.48242072"
                        xFract="0.33125894"
                        y3="7.82925087"
                        yFract="0.98582107"
                        z3="8.23311364"
                        zFract="0.41699156"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.28039878"
                        xFract="0.68607013"
                        y3="0.01937321"
                        yFract="0.00243938"
                        z3="8.32228796"
                        zFract="0.42150807"/>
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                        id="a4"
                        x3="7.6119477"
                        xFract="0.99338127"
                        y3="2.59430565"
                        yFract="0.32666231"
                        z3="8.29478269"
                        zFract="0.42011498"/>
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                        id="a5"
                        x3="4.71533752"
                        xFract="0.68281879"
                        y3="2.67849546"
                        yFract="0.33726308"
                        z3="8.25157021"
                        zFract="0.41792635"/>
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                        id="a6"
                        x3="-3.0159081"
                        xFract="0.00516325"
                        y3="5.30571766"
                        yFract="0.66807008"
                        z3="8.37448518"
                        zFract="0.42415176"/>
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                        id="a7"
                        x3="0.01354561"
                        xFract="0.33881099"
                        y3="5.35811581"
                        yFract="0.6746678"
                        z3="8.22849728"
                        zFract="0.41675775"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.14616372"
                        xFract="0.68187908"
                        y3="5.38145812"
                        yFract="0.67760695"
                        z3="8.22495894"
                        zFract="0.41657854"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.49587095"
                        xFract="0.21872107"
                        y3="0.88317884"
                        yFract="0.11120557"
                        z3="5.84195403"
                        zFract="0.29588387"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.54698127"
                        xFract="0.55051515"
                        y3="0.86862363"
                        yFract="0.10937285"
                        z3="5.79877966"
                        zFract="0.29369717"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="7.59225875"
                        xFract="0.88290296"
                        y3="0.87360183"
                        yFract="0.10999968"
                        z3="5.76427116"
                        zFract="0.29194938"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="-0.033124"
                        xFract="0.21722753"
                        y3="3.50775282"
                        yFract="0.44167912"
                        z3="5.84568468"
                        zFract="0.29607282"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="3.01563473"
                        xFract="0.54966797"
                        y3="3.50753727"
                        yFract="0.44165198"
                        z3="5.85343877"
                        zFract="0.29646555"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="6.08471522"
                        xFract="0.88493725"
                        y3="3.51705591"
                        yFract="0.44285052"
                        z3="5.79632211"
                        zFract="0.2935727"/>
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                        id="a15"
                        x3="-1.57972933"
                        xFract="0.21445526"
                        y3="6.14251787"
                        yFract="0.77343588"
                        z3="5.76125762"
                        zFract="0.29179675"/>
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                        id="a16"
                        x3="1.50408411"
                        xFract="0.55325878"
                        y3="6.18265514"
                        yFract="0.77848977"
                        z3="5.77592056"
                        zFract="0.2925394"/>
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                        id="a17"
                        x3="4.5589733"
                        xFract="0.88642648"
                        y3="6.18337293"
                        yFract="0.77858015"
                        z3="5.7753002"
                        zFract="0.29250798"/>
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                        id="a18"
                        x3="3.04781688"
                        xFract="0.7768619"
                        y3="7.06047998"
                        yFract="0.88902119"
                        z3="3.16435821"
                        zFract="0.16026873"/>
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                        id="a19"
                        x3="-0.05628604"
                        xFract="0.43914275"
                        y3="7.07270893"
                        yFract="0.890561"
                        z3="3.18814133"
                        zFract="0.1614733"/>
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                        id="a20"
                        x3="-3.09236"
                        xFract="0.10875093"
                        y3="7.0834935"
                        yFract="0.89191894"
                        z3="3.22025508"
                        zFract="0.1630998"/>
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                        id="a21"
                        x3="4.52698492"
                        xFract="0.77128599"
                        y3="4.4099196"
                        yFract="0.55527556"
                        z3="3.29510724"
                        zFract="0.16689092"/>
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                        id="a22"
                        x3="1.49082362"
                        xFract="0.44173821"
                        y3="4.43426195"
                        yFract="0.55834063"
                        z3="3.26639008"
                        zFract="0.16543645"/>
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                        id="a23"
                        x3="-1.53096679"
                        xFract="0.10827727"
                        y3="4.37155765"
                        yFract="0.55044521"
                        z3="3.22023316"
                        zFract="0.16309869"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="6.08582328"
                        xFract="0.77606141"
                        y3="1.78578378"
                        yFract="0.22485718"
                        z3="3.18503223"
                        zFract="0.16131583"/>
                  <atom elementType="Ti"
                        id="a25"
                        x3="3.01853461"
                        xFract="0.44167848"
                        y3="1.78724015"
                        yFract="0.22504056"
                        z3="3.22723204"
                        zFract="0.16345317"/>
                  <atom elementType="Ti"
                        id="a26"
                        x3="-0.02653635"
                        xFract="0.10721957"
                        y3="1.74900749"
                        yFract="0.22022649"
                        z3="3.28565674"
                        zFract="0.16641227"/>
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                        x3="3.07405432"
                        xFract="0.77914123"
                        y3="7.05123963"
                        yFract="0.88785769"
                        z3="7.05846246"
                        zFract="0.35749771"/>
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                        x3="-0.01593543"
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                        y3="7.04843718"
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                        yFract="0.89165258"
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                        zFract="0.3577514"/>
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                        y3="4.39685326"
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                        z3="7.06738007"
                        zFract="0.35794937"/>
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                        xFract="0.44981449"
                        y3="4.49775512"
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                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a46 a59" order="S"/>
               </bondArray>
               <formula concise="C18HCuO13Ti26">
                  <atomArray count="18 1 1 13 26" elementType="C H Cu O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1732.2727999999993</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">422.0000</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 Cu 22Jun2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 63.546 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 13 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">-533.86144335</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-533.85366658</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-533.85885110</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0793</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9843406E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="-0.0037799"
                        xFract="0.00792206"
                        y3="0.13237879"
                        yFract="0.01666849"
                        z3="8.20079928"
                        zFract="0.41535491"/>
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                        id="a2"
                        x3="-1.53218984"
                        xFract="0.32803764"
                        y3="7.86428725"
                        yFract="0.99023267"
                        z3="8.22068064"
                        zFract="0.41636186"/>
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                        id="a3"
                        x3="6.29826607"
                        xFract="0.68671227"
                        y3="-0.00137384"
                        yFract="-0.00017299"
                        z3="8.26614023"
                        zFract="0.4186643"/>
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                        id="a4"
                        x3="7.59784083"
                        xFract="0.99083019"
                        y3="2.57821939"
                        yFract="0.3246368"
                        z3="8.30912153"
                        zFract="0.42084122"/>
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                        id="a5"
                        x3="4.66502327"
                        xFract="0.6812806"
                        y3="2.74121053"
                        yFract="0.34515985"
                        z3="8.24577891"
                        zFract="0.41763304"/>
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                        id="a6"
                        x3="-2.88779498"
                        xFract="0.01490947"
                        y3="5.23862518"
                        yFract="0.65962212"
                        z3="8.33602636"
                        zFract="0.4222039"/>
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                        id="a7"
                        x3="0.01949712"
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                        y3="5.37194456"
                        yFract="0.67640904"
                        z3="8.23754004"
                        zFract="0.41721576"/>
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                        id="a8"
                        x3="3.01244635"
                        xFract="0.66016925"
                        y3="5.26823092"
                        yFract="0.66334993"
                        z3="8.17126502"
                        zFract="0.41385905"/>
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                        id="a9"
                        x3="1.52399245"
                        xFract="0.22151297"
                        y3="0.87881676"
                        yFract="0.11065632"
                        z3="5.83012066"
                        zFract="0.29528454"/>
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                        id="a10"
                        x3="4.54879685"
                        xFract="0.55177625"
                        y3="0.88551024"
                        yFract="0.11149913"
                        z3="5.84220456"
                        zFract="0.29589656"/>
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                        id="a11"
                        x3="7.61615919"
                        xFract="0.88563923"
                        y3="0.87566773"
                        yFract="0.11025981"
                        z3="5.75973863"
                        zFract="0.29171982"/>
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                        id="a12"
                        x3="-0.0328805"
                        xFract="0.21729659"
                        y3="3.50842805"
                        yFract="0.44176414"
                        z3="5.84776078"
                        zFract="0.29617798"/>
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                        id="a13"
                        x3="3.00876155"
                        xFract="0.54839352"
                        y3="3.49919918"
                        yFract="0.44060208"
                        z3="5.84235888"
                        zFract="0.29590438"/>
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                        id="a14"
                        x3="6.08900419"
                        xFract="0.8855195"
                        y3="3.51887601"
                        yFract="0.44307969"
                        z3="5.79649696"
                        zFract="0.29358156"/>
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                        id="a15"
                        x3="-1.55988376"
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                        y3="6.13190885"
                        yFract="0.77210004"
                        z3="5.76694812"
                        zFract="0.29208497"/>
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                        id="a16"
                        x3="1.50361547"
                        xFract="0.55354912"
                        y3="6.18807871"
                        yFract="0.77917267"
                        z3="5.77675167"
                        zFract="0.2925815"/>
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                        id="a17"
                        x3="4.56028195"
                        xFract="0.88520962"
                        y3="6.16177848"
                        yFract="0.77586107"
                        z3="5.79897208"
                        zFract="0.29370692"/>
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                        id="a18"
                        x3="3.07845393"
                        xFract="0.77979105"
                        y3="7.05394111"
                        yFract="0.88819784"
                        z3="3.16243109"
                        zFract="0.16017113"/>
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                        id="a19"
                        x3="-0.04741939"
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                        y3="7.08797425"
                        yFract="0.89248313"
                        z3="3.22650722"
                        zFract="0.16341646"/>
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                        id="a20"
                        x3="-3.05324752"
                        xFract="0.11313587"
                        y3="7.08539772"
                        yFract="0.8921587"
                        z3="3.22213531"
                        zFract="0.16319503"/>
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                        id="a21"
                        x3="4.53933553"
                        xFract="0.7712214"
                        y3="4.38750215"
                        yFract="0.55245286"
                        z3="3.28582105"
                        zFract="0.1664206"/>
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                        id="a22"
                        x3="1.48886798"
                        xFract="0.44279138"
                        y3="4.45437763"
                        yFract="0.56087349"
                        z3="3.26865374"
                        zFract="0.1655511"/>
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                        id="a23"
                        x3="-1.52947057"
                        xFract="0.10850506"
                        y3="4.37258426"
                        yFract="0.55057447"
                        z3="3.21929431"
                        zFract="0.16305114"/>
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                        id="a24"
                        x3="6.07810634"
                        xFract="0.77530988"
                        y3="1.78721322"
                        yFract="0.22503717"
                        z3="3.22906534"
                        zFract="0.16354603"/>
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                        id="a25"
                        x3="3.03140915"
                        xFract="0.44277103"
                        y3="1.78229483"
                        yFract="0.22441787"
                        z3="3.26214759"
                        zFract="0.16522158"/>
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                        id="a26"
                        x3="-0.02369659"
                        xFract="0.10737849"
                        y3="1.74661316"
                        yFract="0.21992501"
                        z3="3.28641866"
                        zFract="0.16645086"/>
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                        id="a27"
                        x3="3.07788916"
                        xFract="0.77937795"
                        y3="7.04835785"
                        yFract="0.88749482"
                        z3="7.06442977"
                        zFract="0.35779995"/>
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                        id="a28"
                        x3="-0.01643201"
                        xFract="0.44194626"
                        y3="7.04820993"
                        yFract="0.8874762"
                        z3="7.0649005"
                        zFract="0.35782379"/>
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                        id="a29"
                        x3="-3.05369755"
                        xFract="0.11288699"
                        y3="7.08222408"
                        yFract="0.89175909"
                        z3="7.06837735"
                        zFract="0.35799989"/>
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                        id="a30"
                        x3="4.56609664"
                        xFract="0.77485819"
                        y3="4.39891626"
                        yFract="0.55389007"
                        z3="7.06868081"
                        zFract="0.35801526"/>
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                        id="a31"
                        x3="1.54813021"
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                        y3="4.40430102"
                        yFract="0.55456809"
                        z3="7.06736167"
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                        x3="-1.50691732"
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                        y3="4.40185657"
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                        z3="7.06522257"
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                        y3="1.78780894"
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                        z3="7.06805216"
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                        x3="4.53191905"
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                        z3="4.54002944"
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               <formula concise="C18HCuO13Ti26">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1732.2727999999993</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
