<?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">2022-09-12T21:48:25.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.277160001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707870001</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>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.284645"
                        xFract="0.1250"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.284645"
                        xFract="0.1250"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.284645"
                        xFract="0.1250"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.26213997"
                        xFract="0.12281019"
                        y3="1.28043776"
                        yFract="0.16612083"
                        z3="3.5988264"
                        zFract="0.17994132"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.84091631"
                        xFract="0.37373324"
                        y3="1.2822986"
                        yFract="0.16636225"
                        z3="3.5623344"
                        zFract="0.17811672"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.45323924"
                        xFract="0.62792048"
                        y3="1.27882281"
                        yFract="0.16591131"
                        z3="3.57207"
                        zFract="0.1786035"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="9.01045204"
                        xFract="0.87674533"
                        y3="1.28240543"
                        yFract="0.16637611"
                        z3="3.606894"
                        zFract="0.1803447"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.29672097"
                        xFract="0.12617503"
                        y3="3.86416427"
                        yFract="0.50132712"
                        z3="3.6035014"
                        zFract="0.18017507"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.87896657"
                        xFract="0.37743565"
                        y3="3.87895174"
                        yFract="0.50324561"
                        z3="3.6082502"
                        zFract="0.18041251"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.46686542"
                        xFract="0.62924635"
                        y3="3.85259175"
                        yFract="0.49982573"
                        z3="3.5712166"
                        zFract="0.17856083"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.04051663"
                        xFract="0.87967071"
                        y3="3.84256682"
                        yFract="0.49852512"
                        z3="3.5848878"
                        zFract="0.17924439"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.30054613"
                        xFract="0.12654723"
                        y3="6.41716258"
                        yFract="0.83254681"
                        z3="3.6107026"
                        zFract="0.18053513"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.8765798"
                        xFract="0.37720341"
                        y3="6.37709237"
                        yFract="0.8273482"
                        z3="3.6084014"
                        zFract="0.18042007"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.46385729"
                        xFract="0.62895365"
                        y3="6.39895968"
                        yFract="0.83018521"
                        z3="3.5735256"
                        zFract="0.17867628"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="9.03761097"
                        xFract="0.87938798"
                        y3="6.43557977"
                        yFract="0.83493621"
                        z3="3.5866966"
                        zFract="0.17933483"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="0.0079205"
                        xFract="0.00077069"
                        y3="7.70693573"
                        yFract="0.99987879"
                        z3="5.3810558"
                        zFract="0.26905279"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.58766608"
                        xFract="0.25178805"
                        y3="0.00716662"
                        yFract="0.00092978"
                        z3="5.3082586"
                        zFract="0.26541293"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.15694313"
                        xFract="0.50178679"
                        y3="7.69979192"
                        yFract="0.99895197"
                        z3="5.228104"
                        zFract="0.2614052"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="7.71643416"
                        xFract="0.75083332"
                        y3="0.001639"
                        yFract="0.00021264"
                        z3="5.3334014"
                        zFract="0.26667007"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.00446728"
                        xFract="0.00043468"
                        y3="2.56684627"
                        yFract="0.33301629"
                        z3="5.3772226"
                        zFract="0.26886113"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="2.56253503"
                        xFract="0.24934272"
                        y3="2.55891765"
                        yFract="0.33198765"
                        z3="5.293142"
                        zFract="0.2646571"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="5.15208902"
                        xFract="0.50131447"
                        y3="2.52781855"
                        yFract="0.32795293"
                        z3="5.2421118"
                        zFract="0.26210559"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.72787706"
                        xFract="0.75194675"
                        y3="2.57352106"
                        yFract="0.33388226"
                        z3="5.3308388"
                        zFract="0.26654194"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.05843429"
                        xFract="0.00568584"
                        y3="5.13828859"
                        yFract="0.66662886"
                        z3="5.3636512"
                        zFract="0.26818256"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.61489243"
                        xFract="0.25443726"
                        y3="5.13509645"
                        yFract="0.66621472"
                        z3="5.3810912"
                        zFract="0.26905456"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="5.31204387"
                        xFract="0.51687858"
                        y3="5.09631986"
                        yFract="0.66118394"
                        z3="5.3753404"
                        zFract="0.26876702"/>
                  <atom elementType="Cu"
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                        y3="5.13871723"
                        yFract="0.66668447"
                        z3="5.2842672"
                        zFract="0.26421336"/>
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                        y3="3.29499819"
                        yFract="0.42748492"
                        z3="7.7795532"
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                  <atom elementType="H"
                        id="a50"
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                        xFract="0.56803747"
                        y3="3.24830469"
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                        z3="7.633476"
                        zFract="0.3816738"/>
                  <atom elementType="H"
                        id="a51"
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                        y3="5.93699111"
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                        z3="7.965831"
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                  <atom elementType="H"
                        id="a52"
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                        xFract="0.4405348"
                        y3="7.23304694"
                        yFract="0.93839763"
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                  <atom elementType="H"
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                  <bond atomRefs2="a5 a9" order="S"/>
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                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" 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 a43" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" 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 a46" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C4H5Cu48N">
                  <atomArray count="4 5 48 1" elementType="C H Cu N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3112.2574999999974</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 Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.546 1.000 12.011 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 1.000 4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 5 4 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>
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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">-230.97426000</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-230.95677049</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-230.96551525</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5130</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7310146E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.277160001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707870001</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>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.28465"
                        xFract="0.12500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.28465"
                        xFract="0.12500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.28465"
                        xFract="0.12500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.27095"
                        xFract="0.12366743"
                        y3="1.2872"
                        yFract="0.16699815"
                        z3="3.60064"
                        zFract="0.180032"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.85542"
                        xFract="0.3751445"
                        y3="1.28809"
                        yFract="0.16711361"
                        z3="3.59537"
                        zFract="0.1797685"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.4386"
                        xFract="0.62649604"
                        y3="1.28617"
                        yFract="0.16686452"
                        z3="3.60101"
                        zFract="0.1800505"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.99402"
                        xFract="0.87514644"
                        y3="1.28614"
                        yFract="0.16686062"
                        z3="3.61257"
                        zFract="0.1806285"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.29619"
                        xFract="0.12612336"
                        y3="3.86627"
                        yFract="0.50160031"
                        z3="3.63039"
                        zFract="0.1815195"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.85601"
                        xFract="0.3752019"
                        y3="3.88024"
                        yFract="0.50341275"
                        z3="3.64215"
                        zFract="0.1821075"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.41457"
                        xFract="0.62415784"
                        y3="3.8658"
                        yFract="0.50153934"
                        z3="3.63063"
                        zFract="0.1815315"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.9946"
                        xFract="0.87520288"
                        y3="3.84694"
                        yFract="0.49909249"
                        z3="3.61013"
                        zFract="0.1805065"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.29409"
                        xFract="0.12591903"
                        y3="6.41024"
                        yFract="0.83164869"
                        z3="3.62613"
                        zFract="0.1813065"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.85631"
                        xFract="0.37523109"
                        y3="6.39673"
                        yFract="0.82989594"
                        z3="3.64741"
                        zFract="0.1823705"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.41777"
                        xFract="0.62446921"
                        y3="6.40944"
                        yFract="0.8315449"
                        z3="3.6265"
                        zFract="0.181325"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.99486"
                        xFract="0.87522818"
                        y3="6.42555"
                        yFract="0.83363497"
                        z3="3.60754"
                        zFract="0.180377"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-0.00182"
                        xFract="-0.00017709"
                        y3="-0.00117"
                        yFract="-0.00015179"
                        z3="5.37105"
                        zFract="0.2685525"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.56423"
                        xFract="0.24950765"
                        y3="0.02848"
                        yFract="0.00369492"
                        z3="5.33745"
                        zFract="0.2668725"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.14821"
                        xFract="0.50093703"
                        y3="0.02732"
                        yFract="0.00354443"
                        z3="5.3389"
                        zFract="0.266945"/>
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                        id="a40"
                        x3="7.71599"
                        xFract="0.7507901"
                        y3="-0.0013"
                        yFract="-0.00016866"
                        z3="5.37036"
                        zFract="0.268518"/>
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                        x3="0.00314"
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                        y3="2.56958"
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                        z3="5.37606"
                        zFract="0.268803"/>
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                        z3="5.3515"
                        zFract="0.267575"/>
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                        zFract="0.267594"/>
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                        yFract="0.33330998"
                        z3="5.37501"
                        zFract="0.2687505"/>
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                        yFract="0.66665499"
                        z3="5.37288"
                        zFract="0.268644"/>
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                        zFract="0.2738145"/>
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                        zFract="0.27387"/>
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                        z3="5.37184"
                        zFract="0.268592"/>
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                  <bond atomRefs2="a18 a22" order="S"/>
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                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
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                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
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                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
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                  <bond atomRefs2="a24 a36" order="S"/>
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                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
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                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
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                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
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                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" 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 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C4H5Cu48N">
                  <atomArray count="4 5 48 1" elementType="C H Cu N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3112.2574999999974</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
