<?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">2026-04-28T02:29:09.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077496266254</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.99</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
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                        y3="7.8806663"
                        yFract="0.99229505"
                        z3="8.34894385"
                        zFract="0.42285814"/>
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                        id="a2"
                        x3="6.25013311"
                        xFract="0.68946641"
                        y3="0.1270922"
                        yFract="0.01600283"
                        z3="8.30085656"
                        zFract="0.42042261"/>
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                        id="a3"
                        x3="7.73313152"
                        xFract="0.99981728"
                        y3="2.48801556"
                        yFract="0.31327878"
                        z3="8.46616957"
                        zFract="0.4287954"/>
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                        xFract="0.68708213"
                        y3="2.7015753"
                        yFract="0.34016918"
                        z3="8.3660436"
                        zFract="0.42372421"/>
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                        x3="-2.90813425"
                        xFract="0.01495884"
                        y3="5.27599239"
                        yFract="0.66432722"
                        z3="8.31546066"
                        zFract="0.42116228"/>
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                        id="a6"
                        x3="-0.04997889"
                        xFract="0.32713838"
                        y3="5.28407673"
                        yFract="0.66534516"
                        z3="8.21437335"
                        zFract="0.4160424"/>
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                        id="a7"
                        x3="1.55575961"
                        xFract="0.22158908"
                        y3="0.82596029"
                        yFract="0.10400089"
                        z3="5.87665563"
                        zFract="0.29764144"/>
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                        id="a8"
                        x3="4.55056261"
                        xFract="0.55068502"
                        y3="0.86607049"
                        yFract="0.10905137"
                        z3="5.84447733"
                        zFract="0.29601167"/>
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                        id="a9"
                        x3="7.67728667"
                        xFract="0.89083858"
                        y3="0.85332833"
                        yFract="0.10744694"
                        z3="5.8462541"
                        zFract="0.29610166"/>
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                        x3="-0.0615414"
                        xFract="0.21579565"
                        y3="3.53516374"
                        yFract="0.44513057"
                        z3="5.73620278"
                        zFract="0.29052777"/>
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                        id="a11"
                        x3="3.11367785"
                        xFract="0.56185699"
                        y3="3.5322926"
                        yFract="0.44476905"
                        z3="5.92006812"
                        zFract="0.2998402"/>
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                        id="a12"
                        x3="6.0888398"
                        xFract="0.88515299"
                        y3="3.51428372"
                        yFract="0.44250146"
                        z3="5.80329276"
                        zFract="0.29392575"/>
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                        id="a13"
                        x3="-1.57312924"
                        xFract="0.21627406"
                        y3="6.16092034"
                        yFract="0.77575303"
                        z3="5.80209864"
                        zFract="0.29386527"/>
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                        id="a14"
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                        xFract="0.56230825"
                        y3="6.17661917"
                        yFract="0.77772975"
                        z3="5.92835352"
                        zFract="0.30025984"/>
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                        y3="6.18747673"
                        yFract="0.77909688"
                        z3="6.03282457"
                        zFract="0.3055511"/>
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                        id="a16"
                        x3="3.08979848"
                        xFract="0.77850824"
                        y3="7.01445882"
                        yFract="0.88322643"
                        z3="3.33510776"
                        zFract="0.16891687"/>
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                        id="a17"
                        x3="0.0531719"
                        xFract="0.45252358"
                        y3="7.09619928"
                        yFract="0.89351879"
                        z3="3.31448744"
                        zFract="0.16787249"/>
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                        id="a18"
                        x3="-3.08602722"
                        xFract="0.10919741"
                        y3="7.08014759"
                        yFract="0.89149764"
                        z3="3.26084811"
                        zFract="0.16515576"/>
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                        id="a19"
                        x3="4.61428197"
                        xFract="0.78428213"
                        y3="4.46568455"
                        yFract="0.56229721"
                        z3="3.32136154"
                        zFract="0.16822065"/>
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                        xFract="0.4523616"
                        y3="4.43787185"
                        yFract="0.55879517"
                        z3="3.34136584"
                        zFract="0.16923383"/>
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                        x3="-1.49146821"
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                        y3="4.43928573"
                        yFract="0.5589732"
                        z3="3.21918455"
                        zFract="0.16304558"/>
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                        xFract="0.7758114"
                        y3="1.71821739"
                        yFract="0.21634955"
                        z3="3.26439"
                        zFract="0.16533515"/>
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                        id="a23"
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                        xFract="0.45013127"
                        y3="1.80952088"
                        yFract="0.22784604"
                        z3="3.29498759"
                        zFract="0.16688486"/>
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                        id="a24"
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                        xFract="0.11269578"
                        y3="1.72010302"
                        yFract="0.21658698"
                        z3="3.31474372"
                        zFract="0.16788547"/>
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                        x3="3.05313532"
                        xFract="0.78300404"
                        y3="7.14997685"
                        yFract="0.9002902"
                        z3="7.05370809"
                        zFract="0.35725691"/>
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                        y3="7.01606601"
                        yFract="0.8834288"
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                        zFract="0.36682116"/>
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                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
               </bondArray>
               <formula concise="C19H3O14RuTi24">
                  <atomArray count="19 3 14 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.0728999999992</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-06</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</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">411.0000</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="7">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="7">Ti C O Ru C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">47.880 12.011 16.000 101.070 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">10.000 4.000 6.000 8.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">24 18 13 1 1 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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               </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">-538.82652280</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-538.84459357</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-538.83254639</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1239</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8370727E-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">19.74407708723467</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">89.99</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
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                        x3="-1.36357046"
                        xFract="0.34359076"
                        y3="7.82062596"
                        yFract="0.98473505"
                        z3="8.31979741"
                        zFract="0.42138194"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="6.29391825"
                        xFract="0.6914753"
                        y3="0.0831573"
                        yFract="0.01047076"
                        z3="8.26583506"
                        zFract="0.41864885"/>
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                        id="a3"
                        x3="7.58168393"
                        xFract="0.98591289"
                        y3="2.5294478"
                        yFract="0.31849572"
                        z3="8.28393744"
                        zFract="0.4195657"/>
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                        id="a4"
                        x3="4.70661105"
                        xFract="0.67828366"
                        y3="2.6229301"
                        yFract="0.33026656"
                        z3="8.31736221"
                        zFract="0.4212586"/>
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                        id="a5"
                        x3="-2.94392956"
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                        y3="5.24431685"
                        yFract="0.66033878"
                        z3="8.25684235"
                        zFract="0.41819338"/>
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                        id="a6"
                        x3="-0.06744882"
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                        y3="5.25493233"
                        yFract="0.66167543"
                        z3="8.23525999"
                        zFract="0.41710028"/>
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                        id="a7"
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                        y3="0.79337065"
                        yFract="0.09989736"
                        z3="5.83760125"
                        zFract="0.29566342"/>
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                        id="a8"
                        x3="4.56571361"
                        xFract="0.55285739"
                        y3="0.87433239"
                        yFract="0.11009167"
                        z3="5.83648019"
                        zFract="0.29560664"/>
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                        id="a9"
                        x3="7.66199281"
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                        y3="0.82272206"
                        yFract="0.10359315"
                        z3="5.78737545"
                        zFract="0.29311957"/>
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                        id="a10"
                        x3="-0.0477373"
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                        y3="3.52010514"
                        yFract="0.44323446"
                        z3="5.70134287"
                        zFract="0.28876219"/>
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                        id="a11"
                        x3="3.09556252"
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                        y3="3.53155152"
                        yFract="0.44467573"
                        z3="5.83561415"
                        zFract="0.29556277"/>
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                        id="a12"
                        x3="6.11249017"
                        xFract="0.88721961"
                        y3="3.50614113"
                        yFract="0.44147618"
                        z3="5.77380415"
                        zFract="0.29243221"/>
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                        id="a13"
                        x3="-1.54280779"
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                        y3="6.14957844"
                        yFract="0.7743249"
                        z3="5.79724453"
                        zFract="0.29361942"/>
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                        id="a14"
                        x3="1.5450217"
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                        y3="6.15477209"
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                        z3="5.8640142"
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                        id="a15"
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                        yFract="0.77494017"
                        z3="5.98258225"
                        zFract="0.30300643"/>
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                        id="a16"
                        x3="3.06313611"
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                        y3="7.01390463"
                        yFract="0.88315664"
                        z3="3.31358701"
                        zFract="0.16782689"/>
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                        id="a17"
                        x3="0.01786082"
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                        yFract="0.88958427"
                        z3="3.31645284"
                        zFract="0.16797204"/>
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                        x3="-3.06320387"
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                        id="a19"
                        x3="4.6093792"
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                        y3="4.41546801"
                        yFract="0.55597418"
                        z3="3.31842614"
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                        id="a20"
                        x3="1.57945328"
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                        y3="4.38806025"
                        yFract="0.55252313"
                        z3="3.2992584"
                        zFract="0.16710117"/>
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                        id="a21"
                        x3="-1.50826845"
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                        y3="4.42273545"
                        yFract="0.55688926"
                        z3="3.18678475"
                        zFract="0.16140459"/>
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                        id="a22"
                        x3="6.11193487"
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                        y3="1.73347027"
                        yFract="0.21827012"
                        z3="3.28852255"
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                        id="a23"
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                        id="a24"
                        x3="0.04454831"
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                        y3="1.71427515"
                        yFract="0.21585316"
                        z3="3.24497978"
                        zFract="0.16435206"/>
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                        id="a25"
                        x3="2.97859265"
                        xFract="0.77356366"
                        y3="7.1291374"
                        yFract="0.89766619"
                        z3="7.03566896"
                        zFract="0.35634327"/>
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                        id="a26"
                        x3="0.04257643"
                        xFract="0.44558922"
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                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.0728999999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
