<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2008-09-17T05:38:19.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.796516001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
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                        zFract="0.0000"/>
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                        xFract="0.3750"
                        y3="1.46608603"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.16666667"
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                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.3750"
                        y3="4.398258"
                        yFract="0.5000"
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                        zFract="0.0000"/>
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                        xFract="0.6250"
                        y3="4.398258"
                        yFract="0.5000"
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                        zFract="0.0000"/>
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                        xFract="0.8750"
                        y3="4.398258"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="1.466086"
                        xFract="0.1250"
                        y3="7.33042997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.3750"
                        y3="7.33042997"
                        yFract="0.83333333"
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                        xFract="0.6250"
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                        yFract="0.83333333"
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                        zFract="0.0000"/>
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                        yFract="0.0000"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        yFract="0.0000"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        yFract="0.33333333"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.2500"
                        y3="2.93217197"
                        yFract="0.33333333"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        id="a19"
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                        xFract="0.5000"
                        y3="2.93217197"
                        yFract="0.33333333"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.7500"
                        y3="2.93217197"
                        yFract="0.33333333"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        id="a21"
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                        xFract="0.0000"
                        y3="5.86434403"
                        yFract="0.66666667"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        xFract="0.2500"
                        y3="5.86434403"
                        yFract="0.66666667"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        id="a23"
                        x3="5.864344"
                        xFract="0.5000"
                        y3="5.86434403"
                        yFract="0.66666667"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        x3="8.796516"
                        xFract="0.7500"
                        y3="5.86434403"
                        yFract="0.66666667"
                        z3="2.0733588"
                        zFract="0.10366794"/>
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                        id="a25"
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                        xFract="0.12422184"
                        y3="1.45968656"
                        yFract="0.16593917"
                        z3="4.1076072"
                        zFract="0.20538036"/>
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                        id="a26"
                        x3="4.41146966"
                        xFract="0.37612644"
                        y3="1.45752843"
                        yFract="0.16569383"
                        z3="4.1065958"
                        zFract="0.20532979"/>
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                        id="a27"
                        x3="7.33787619"
                        xFract="0.62563487"
                        y3="1.46517515"
                        yFract="0.16656312"
                        z3="4.1215758"
                        zFract="0.20607879"/>
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                        id="a28"
                        x3="10.25742637"
                        xFract="0.87455872"
                        y3="1.46259346"
                        yFract="0.16626963"
                        z3="4.121574"
                        zFract="0.2060787"/>
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                        xFract="0.1248629"
                        y3="4.4047895"
                        yFract="0.50074251"
                        z3="4.124823"
                        zFract="0.20624115"/>
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                        id="a30"
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                        xFract="0.37484891"
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                        zFract="0.20624716"/>
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                        z3="4.120212"
                        zFract="0.2060106"/>
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                        xFract="0.87423517"
                        y3="4.39545306"
                        yFract="0.49968113"
                        z3="4.116633"
                        zFract="0.20583165"/>
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                        xFract="0.12552085"
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                        zFract="0.20650502"/>
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                        xFract="0.62529605"
                        y3="7.33702586"
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                        z3="4.1179176"
                        zFract="0.20589588"/>
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                        zFract="0.20585116"/>
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                        zFract="0.30787082"/>
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                        xFract="0.25041573"
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                        yFract="0.00017181"
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                        zFract="0.30769351"/>
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                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C3H8OAg48">
                  <atomArray count="3 8 1 48" elementType="C H O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5229.705099999996</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</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">0.1500</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">554.0000</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">0.03</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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 02Apr2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ag H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">107.868 1.000 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 1.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 8 3 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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1660">-20.8175 -14.5638 -11.8788 -9.9382 -7.7875 -6.7180 -5.8963 -5.5962 -5.4171 -4.9890 -4.9833 -4.9368 -4.8088 -4.8040 -4.7988 -4.7822 -4.7718 -4.7403 -4.6979 -4.6954 -4.6692 -4.6674 -4.6214 -4.6148 -4.6029 -4.5960 -4.5820 -4.5782 -4.5668 -4.5601 -4.5590 -4.3872 -4.3784 -4.3591 -4.3549 -4.3378 -4.3364 -4.3353 -4.3315 -4.3166 -4.3152 -4.3116 -4.3038 -4.2970 -4.2848 -4.2641 -4.2610 -4.2417 -4.2404 -4.2391 -4.2348 -4.1921 -4.1908 -4.1873 -4.1839 -4.1625 -4.1514 -4.1113 -4.1024 -4.0969 -4.0939 -4.0038 -3.9838 -3.9615 -3.9472 -3.9457 -3.9438 -3.9285 -3.9154 -3.9075 -3.9062 -3.8990 -3.8942 -3.8826 -3.8608 -3.8172 -3.8043 -3.8001 -3.7973 -3.7951 -3.7927 -3.6828 -3.6367 -3.6307 -3.6260 -3.6241 -3.6131 -3.6064 -3.6029 -3.5963 -3.5765 -3.5585 -3.5497 -3.5216 -3.5178 -3.5121 -3.5038 -3.4842 -3.4835 -3.4795 -3.4776 -3.4696 -3.4630 -3.4363 -3.4351 -3.4302 -3.4284 -3.4192 -3.4105 -3.3813 -3.3797 -3.3219 -3.3079 -3.3004 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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">-186.66408189</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-186.65360368</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-186.65884278</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.1687</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9907663E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.728688001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.796516001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.12500034"
                        y3="1.46609"
                        yFract="0.16666712"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="4.39826"
                        xFract="0.37500017"
                        y3="1.46609"
                        yFract="0.16666712"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="7.33043"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="10.2626"
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                        yFract="0.16666712"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.50000023"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
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                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="0.0000"
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                        yFract="0.0000"
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                        id="a27"
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                  <bond atomRefs2="a35 a40" order="S"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
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                  <bond atomRefs2="a53 a58" order="S"/>
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                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
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               <formula concise="C3H8OAg48">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5229.705099999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
