<?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">2022-04-01T21:06:21.000</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">9.40530916445849</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">60.0</scalar>
               </crystal>
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                        y3="1.35753947"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="3.13510302"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a3"
                        x3="3.13510307"
                        xFract="0.16666667"
                        y3="2.71507886"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="5.48643036"
                        xFract="0.5000"
                        y3="1.35753947"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="7.83775765"
                        xFract="0.66666667"
                        y3="2.71507886"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="3.13510307"
                        xFract="0.0000"
                        y3="5.43015781"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a8"
                        x3="5.48643031"
                        xFract="0.33333333"
                        y3="4.07261833"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a9"
                        x3="5.48643036"
                        xFract="0.16666667"
                        y3="6.7876972"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a10"
                        x3="7.83775765"
                        xFract="0.5000"
                        y3="5.43015781"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="10.1890849"
                        xFract="0.83333333"
                        y3="4.07261833"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a12"
                        x3="10.18908494"
                        xFract="0.66666667"
                        y3="6.7876972"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.3535068"
                        zFract="0.11767534"/>
                  <atom elementType="Zn"
                        id="a14"
                        x3="2.35132734"
                        xFract="0.16666667"
                        y3="1.35753947"
                        yFract="0.16666667"
                        z3="2.3535068"
                        zFract="0.11767534"/>
                  <atom elementType="Zn"
                        id="a15"
                        x3="4.70265454"
                        xFract="0.33333333"
                        y3="2.71507886"
                        yFract="0.33333333"
                        z3="2.3535068"
                        zFract="0.11767534"/>
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                        id="a16"
                        x3="4.70265458"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.3535068"
                        zFract="0.11767534"/>
                  <atom elementType="Zn"
                        id="a17"
                        x3="7.05398192"
                        xFract="0.66666667"
                        y3="1.35753947"
                        yFract="0.16666667"
                        z3="2.3535068"
                        zFract="0.11767534"/>
                  <atom elementType="Zn"
                        id="a18"
                        x3="9.40530912"
                        xFract="0.83333333"
                        y3="2.71507886"
                        yFract="0.33333333"
                        z3="2.3535068"
                        zFract="0.11767534"/>
                  <atom elementType="Zn"
                        id="a19"
                        x3="2.35132729"
                        xFract="0.0000"
                        y3="4.07261833"
                        yFract="0.5000"
                        z3="2.3535068"
                        zFract="0.11767534"/>
                  <atom elementType="Zn"
                        id="a20"
                        x3="4.70265463"
                        xFract="0.16666667"
                        y3="5.43015781"
                        yFract="0.66666667"
                        z3="2.3535068"
                        zFract="0.11767534"/>
                  <atom elementType="Zn"
                        id="a21"
                        x3="7.05398183"
                        xFract="0.33333333"
                        y3="6.7876972"
                        yFract="0.83333333"
                        z3="2.3535068"
                        zFract="0.11767534"/>
                  <atom elementType="Zn"
                        id="a22"
                        x3="7.05398187"
                        xFract="0.5000"
                        y3="4.07261833"
                        yFract="0.5000"
                        z3="2.3535068"
                        zFract="0.11767534"/>
                  <atom elementType="Zn"
                        id="a23"
                        x3="9.40530921"
                        xFract="0.66666667"
                        y3="5.43015781"
                        yFract="0.66666667"
                        z3="2.3535068"
                        zFract="0.11767534"/>
                  <atom elementType="Zn"
                        id="a24"
                        x3="11.75663641"
                        xFract="0.83333333"
                        y3="6.7876972"
                        yFract="0.83333333"
                        z3="2.3535068"
                        zFract="0.11767534"/>
                  <atom elementType="Zn"
                        id="a25"
                        x3="10.18191509"
                        xFract="0.99978103"
                        y3="1.34868804"
                        yFract="0.16557997"
                        z3="4.7341704"
                        zFract="0.23670852"/>
                  <atom elementType="Zn"
                        id="a26"
                        x3="7.83885455"
                        xFract="0.33441407"
                        y3="8.12953086"
                        yFract="0.99807178"
                        z3="4.734722"
                        zFract="0.2367361"/>
                  <atom elementType="Zn"
                        id="a27"
                        x3="3.13468388"
                        xFract="0.16648517"
                        y3="2.71730952"
                        yFract="0.33360719"
                        z3="4.73513"
                        zFract="0.2367565"/>
                  <atom elementType="Zn"
                        id="a28"
                        x3="5.48185063"
                        xFract="0.4997114"
                        y3="1.35430858"
                        yFract="0.16627001"
                        z3="4.7333046"
                        zFract="0.23666523"/>
                  <atom elementType="Zn"
                        id="a29"
                        x3="7.84004611"
                        xFract="0.83339821"
                        y3="0.00290687"
                        yFract="0.00035688"
                        z3="4.7341836"
                        zFract="0.23670918"/>
                  <atom elementType="Zn"
                        id="a30"
                        x3="7.82032534"
                        xFract="0.66443475"
                        y3="2.72124424"
                        yFract="0.33409026"
                        z3="4.7583296"
                        zFract="0.23791648"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="3.13582827"
                        xFract="0.00084009"
                        y3="5.41772842"
                        yFract="0.6651407"
                        z3="4.7385612"
                        zFract="0.23692806"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="5.49306007"
                        xFract="0.33449675"
                        y3="4.06514874"
                        yFract="0.49908295"
                        z3="4.7528982"
                        zFract="0.23764491"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="5.48418367"
                        xFract="0.1671183"
                        y3="6.77644854"
                        yFract="0.83195232"
                        z3="4.726247"
                        zFract="0.23631235"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="7.81975608"
                        xFract="0.49939939"
                        y3="5.40876239"
                        yFract="0.66403993"
                        z3="4.7736586"
                        zFract="0.23868293"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="10.18557968"
                        xFract="0.83338924"
                        y3="4.06563632"
                        yFract="0.49914281"
                        z3="4.721445"
                        zFract="0.23607225"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="10.17842882"
                        xFract="0.66583601"
                        y3="6.7827721"
                        yFract="0.83272867"
                        z3="4.7289612"
                        zFract="0.23644806"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="4.70207"
                        xFract="0.00103486"
                        y3="8.12736577"
                        yFract="0.99780597"
                        z3="7.1320218"
                        zFract="0.35660109"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="2.34573395"
                        xFract="0.16673284"
                        y3="1.34677351"
                        yFract="0.16534492"
                        z3="7.1210068"
                        zFract="0.35605034"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.69738333"
                        xFract="0.33318436"
                        y3="2.70837566"
                        yFract="0.33251037"
                        z3="7.1262922"
                        zFract="0.35631461"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="9.39998651"
                        xFract="0.50031497"
                        y3="8.13088655"
                        yFract="0.99823822"
                        z3="7.1304568"
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                  <atom elementType="Zn"
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                        y3="2.70351344"
                        yFract="0.33191343"
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                        zFract="0.35437015"/>
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                        id="a43"
                        x3="11.73829606"
                        xFract="0.99870341"
                        y3="4.06197389"
                        yFract="0.49869317"
                        z3="7.1339312"
                        zFract="0.35669656"/>
                  <atom elementType="Zn"
                        id="a44"
                        x3="4.69287395"
                        xFract="0.16637405"
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                        yFract="0.66517209"
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                        id="a45"
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                        yFract="0.83164402"
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                  <atom elementType="Zn"
                        id="a46"
                        x3="7.0163241"
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                        y3="4.06093293"
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                  <atom elementType="H"
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
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                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
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                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
               </bondArray>
               <formula concise="C4H9NOZn48">
                  <atomArray count="4 9 1 1 48" elementType="C H N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3217.6809000000026</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</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">612.0000</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="5">PAW_PBE Zn 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Zn H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">65.39 1.00 12.01 14.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">12.00 1.00 4.00 5.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 9 4 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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="1860">-23.1087 -20.4740 -16.5890 -14.1632 -12.8347 -11.7622 -10.0474 -9.9687 -9.0843 -8.9795 -8.3482 -8.3152 -8.2659 -8.2655 -8.2611 -8.2284 -8.2278 -8.2263 -8.1711 -8.1474 -8.1461 -8.1404 -8.1329 -8.1322 -8.1291 -8.1248 -8.1245 -8.1185 -7.9431 -7.9379 -7.9367 -7.9237 -7.9218 -7.9206 -7.9199 -7.9183 -7.9172 -7.9135 -7.9115 -7.9114 -7.9022 -7.9002 -7.8748 -7.8676 -7.8671 -7.8661 -7.8648 -7.8635 -7.8611 -7.8590 -7.8583 -7.8544 -7.8413 -7.8401 -7.8360 -7.8346 -7.8330 -7.8277 -7.8203 -7.8200 -7.8177 -7.8002 -7.7745 -7.7741 -7.7735 -7.7666 -7.7641 -7.7387 -7.7097 -7.7087 -7.6950 -7.6939 -7.6890 -7.6791 -7.6776 -7.6773 -7.6759 -7.6750 -7.6747 -7.6737 -7.6711 -7.6663 -7.6635 -7.6622 -7.6612 -7.6607 -7.6589 -7.6531 -7.6459 -7.6391 -7.6369 -7.6302 -7.5962 -7.5960 -7.5896 -7.5537 -7.5531 -7.5072 -7.5058 -7.5037 -7.5013 -7.5010 -7.4982 -7.4968 -7.4962 -7.4959 -7.4696 -7.4676 -7.4668 -7.4660 -7.4641 -7.4632 -7.4620 -7.4592 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                        yFract="0.83333333"
                        z3="2.35350684"
                        zFract="0.11767534"/>
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                        id="a25"
                        x3="10.17591725"
                        xFract="0.99875085"
                        y3="1.35508164"
                        yFract="0.16636492"
                        z3="4.73472299"
                        zFract="0.23673615"/>
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                        id="a26"
                        x3="7.83214722"
                        xFract="0.33335853"
                        y3="8.13510872"
                        yFract="0.99875658"
                        z3="4.73352027"
                        zFract="0.23667601"/>
                  <atom elementType="Zn"
                        id="a27"
                        x3="3.13317438"
                        xFract="0.1660582"
                        y3="2.72165055"
                        yFract="0.33414014"
                        z3="4.73748085"
                        zFract="0.23687404"/>
                  <atom elementType="Zn"
                        id="a28"
                        x3="5.47799871"
                        xFract="0.4990019"
                        y3="1.35919499"
                        yFract="0.16686992"
                        z3="4.73432584"
                        zFract="0.23671629"/>
                  <atom elementType="Zn"
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                        x3="7.83305248"
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                        y3="0.01085752"
                        yFract="0.00133299"
                        z3="4.73457637"
                        zFract="0.23672882"/>
                  <atom elementType="Zn"
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                        x3="7.81671969"
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                        y3="2.72813587"
                        yFract="0.33493635"
                        z3="4.75992312"
                        zFract="0.23799616"/>
                  <atom elementType="Zn"
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                        x3="3.13324959"
                        xFract="0.00012237"
                        y3="5.42495397"
                        yFract="0.66602779"
                        z3="4.73731499"
                        zFract="0.23686575"/>
                  <atom elementType="Zn"
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                        x3="5.48940244"
                        xFract="0.33371065"
                        y3="4.07161952"
                        yFract="0.49987737"
                        z3="4.7439875"
                        zFract="0.23719937"/>
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                        y3="6.78537375"
                        yFract="0.83304808"
                        z3="4.73308467"
                        zFract="0.23665423"/>
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                        y3="5.41941998"
                        yFract="0.66534837"
                        z3="4.7611265"
                        zFract="0.23805633"/>
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                        xFract="0.83280025"
                        y3="4.07367326"
                        yFract="0.50012951"
                        z3="4.71965769"
                        zFract="0.23598288"/>
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                        xFract="0.66500734"
                        y3="6.79012788"
                        yFract="0.83363175"
                        z3="4.73231881"
                        zFract="0.23661594"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="-0.01675749"
                        xFract="-0.00168063"
                        y3="-0.00164662"
                        yFract="-0.00020216"
                        z3="7.13279044"
                        zFract="0.35663952"/>
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                        xFract="0.16509043"
                        y3="1.35749207"
                        yFract="0.16666085"
                        z3="7.12304348"
                        zFract="0.35615217"/>
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                        y3="2.72133669"
                        yFract="0.33410161"
                        z3="7.12862025"
                        zFract="0.35643101"/>
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                        y3="0.00333103"
                        yFract="0.00040895"
                        z3="7.13077457"
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                        yFract="0.16757249"
                        z3="7.11926473"
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                        y3="2.71779771"
                        yFract="0.33366713"
                        z3="7.07722283"
                        zFract="0.35386114"/>
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                        y3="4.07569647"
                        yFract="0.50037791"
                        z3="7.13011672"
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                        y3="5.42962104"
                        yFract="0.66660077"
                        z3="7.12565411"
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                        y3="6.7838432"
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                        z3="7.12763478"
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                        y3="4.07945392"
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                        z3="7.41949113"
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                        yFract="0.66647357"
                        z3="7.08070918"
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                        yFract="0.83397287"
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                        yFract="0.29629149"
                        z3="10.1589816"
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                        zFract="0.55574605"/>
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                        yFract="0.49530829"
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
               </bondArray>
               <formula concise="C4H9NOZn48">
                  <atomArray count="4 9 1 1 48" elementType="C H N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3217.6809000000026</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
