<?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">2022-09-16T20:30:21.000</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="1.27243666"
                        xFract="0.12381209"
                        y3="1.28720412"
                        yFract="0.16699868"
                        z3="3.6023208"
                        zFract="0.18011604"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.85443355"
                        xFract="0.37504851"
                        y3="1.2909116"
                        yFract="0.16747968"
                        z3="3.6062238"
                        zFract="0.18031119"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.43968192"
                        xFract="0.62660131"
                        y3="1.29186715"
                        yFract="0.16760365"
                        z3="3.600999"
                        zFract="0.18004995"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.99363141"
                        xFract="0.87510863"
                        y3="1.28692525"
                        yFract="0.1669625"
                        z3="3.6265686"
                        zFract="0.18132843"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.29326271"
                        xFract="0.12583853"
                        y3="3.86446518"
                        yFract="0.50136616"
                        z3="3.6318502"
                        zFract="0.18159251"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.85272908"
                        xFract="0.37488266"
                        y3="3.87906173"
                        yFract="0.50325988"
                        z3="3.6358604"
                        zFract="0.18179302"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.41998985"
                        xFract="0.62468521"
                        y3="3.86992767"
                        yFract="0.50207485"
                        z3="3.6258608"
                        zFract="0.18129304"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.99516271"
                        xFract="0.87525763"
                        y3="3.85093433"
                        yFract="0.4996107"
                        z3="3.612737"
                        zFract="0.18063685"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.2943118"
                        xFract="0.12594061"
                        y3="6.41354374"
                        yFract="0.83207731"
                        z3="3.635116"
                        zFract="0.1817558"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.85098412"
                        xFract="0.37471287"
                        y3="6.41527192"
                        yFract="0.83230152"
                        z3="3.6312338"
                        zFract="0.18156169"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.42032941"
                        xFract="0.62471825"
                        y3="6.42385802"
                        yFract="0.83341546"
                        z3="3.6219336"
                        zFract="0.18109668"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.9942134"
                        xFract="0.87516526"
                        y3="6.42530163"
                        yFract="0.83360275"
                        z3="3.6117742"
                        zFract="0.18058871"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.27454426"
                        xFract="0.99974548"
                        y3="7.70715163"
                        yFract="0.9999068"
                        z3="5.38522"
                        zFract="0.269261"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.56135994"
                        xFract="0.24922838"
                        y3="0.03060749"
                        yFract="0.00397094"
                        z3="5.3619674"
                        zFract="0.26809837"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.14900433"
                        xFract="0.50101432"
                        y3="0.04874642"
                        yFract="0.00632424"
                        z3="5.3578842"
                        zFract="0.26789421"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="7.71047485"
                        xFract="0.75025346"
                        y3="7.70411712"
                        yFract="0.99951311"
                        z3="5.3845412"
                        zFract="0.26922706"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.00225984"
                        xFract="0.00021989"
                        y3="2.57101954"
                        yFract="0.33355772"
                        z3="5.3897492"
                        zFract="0.26948746"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="2.56724197"
                        xFract="0.24980072"
                        y3="2.54935341"
                        yFract="0.33074681"
                        z3="5.3640702"
                        zFract="0.26820351"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="5.1502305"
                        xFract="0.50113363"
                        y3="2.5613965"
                        yFract="0.33230925"
                        z3="5.356056"
                        zFract="0.2678028"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.71083383"
                        xFract="0.75028839"
                        y3="2.57831034"
                        yFract="0.33450361"
                        z3="5.3889816"
                        zFract="0.26944908"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="10.25821889"
                        xFract="0.99815697"
                        y3="5.13967046"
                        yFract="0.66680814"
                        z3="5.3883258"
                        zFract="0.26941629"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.50884036"
                        xFract="0.24411806"
                        y3="5.13332788"
                        yFract="0.66598527"
                        z3="5.4535304"
                        zFract="0.27267652"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="5.21594728"
                        xFract="0.50752808"
                        y3="5.17244995"
                        yFract="0.67106087"
                        z3="5.4190048"
                        zFract="0.27095024"/>
                  <atom elementType="Cu"
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                        x3="7.7333516"
                        xFract="0.75247944"
                        y3="5.13905236"
                        yFract="0.66672795"
                        z3="5.3919572"
                        zFract="0.26959786"/>
                  <atom elementType="H"
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                        x3="6.24509212"
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                        y3="4.54237104"
                        yFract="0.58931599"
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                        zFract="0.39536305"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.71757351"
                        xFract="0.55633789"
                        y3="3.67915612"
                        yFract="0.47732462"
                        z3="9.3375224"
                        zFract="0.46687612"/>
                  <atom elementType="H"
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                        xFract="0.23487873"
                        y3="4.76718957"
                        yFract="0.61848339"
                        z3="9.307852"
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                  <atom elementType="H"
                        id="a52"
                        x3="3.45949955"
                        xFract="0.33662019"
                        y3="3.4431675"
                        yFract="0.44670804"
                        z3="9.9349194"
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                  <atom elementType="H"
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a6 a10" order="S"/>
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                  <bond atomRefs2="a6 a7" 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 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 a44" order="S"/>
                  <bond atomRefs2="a28 a32" 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 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <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 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" 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="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a45" 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 a42" 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="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a57" order="S"/>
                  <bond atomRefs2="a49 a56" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
               </bondArray>
               <formula concise="C2H5Cu48NO">
                  <atomArray count="2 5 48 1 1" elementType="C H Cu N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3104.235499999998</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">552.0000</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 Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Cu H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">63.546 1.000 12.011 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">11.000 1.000 4.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 5 2 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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">-220.63355399</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-220.62171205</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-220.62763302</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4906</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2807320E-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="1.27142"
                        xFract="0.12371317"
                        y3="1.28516"
                        yFract="0.16673348"
                        z3="3.6062"
                        zFract="0.18031"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.84958"
                        xFract="0.37457624"
                        y3="1.28288"
                        yFract="0.16643768"
                        z3="3.60183"
                        zFract="0.1800915"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.43692"
                        xFract="0.62633257"
                        y3="1.28319"
                        yFract="0.1664779"
                        z3="3.5984"
                        zFract="0.17992"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.99723"
                        xFract="0.87545878"
                        y3="1.28778"
                        yFract="0.16707339"
                        z3="3.61992"
                        zFract="0.180996"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.28364"
                        xFract="0.12490221"
                        y3="3.85883"
                        yFract="0.50063507"
                        z3="3.61701"
                        zFract="0.1808505"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.85997"
                        xFract="0.37558722"
                        y3="3.87584"
                        yFract="0.5028419"
                        z3="3.63354"
                        zFract="0.181677"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.41563"
                        xFract="0.62426098"
                        y3="3.87616"
                        yFract="0.50288342"
                        z3="3.63069"
                        zFract="0.1815345"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.99286"
                        xFract="0.87503357"
                        y3="3.85513"
                        yFract="0.50015504"
                        z3="3.61139"
                        zFract="0.1805695"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.28602"
                        xFract="0.12513379"
                        y3="6.42307"
                        yFract="0.83331322"
                        z3="3.61946"
                        zFract="0.180973"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.86202"
                        xFract="0.3757867"
                        y3="6.40954"
                        yFract="0.83155788"
                        z3="3.63725"
                        zFract="0.1818625"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.41348"
                        xFract="0.62405178"
                        y3="6.41083"
                        yFract="0.83172524"
                        z3="3.6360"
                        zFract="0.1818"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.99113"
                        xFract="0.87486524"
                        y3="6.42679"
                        yFract="0.83379585"
                        z3="3.6145"
                        zFract="0.180725"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-0.00231"
                        xFract="-0.00022477"
                        y3="0.00203"
                        yFract="0.00026337"
                        z3="5.38295"
                        zFract="0.2691475"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.56612"
                        xFract="0.24969155"
                        y3="0.01566"
                        yFract="0.00203169"
                        z3="5.36132"
                        zFract="0.268066"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.14488"
                        xFract="0.50061301"
                        y3="0.03159"
                        yFract="0.00409841"
                        z3="5.36039"
                        zFract="0.2680195"/>
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                        id="a40"
                        x3="7.70947"
                        xFract="0.75015568"
                        y3="0.00604"
                        yFract="0.00078361"
                        z3="5.37663"
                        zFract="0.2688315"/>
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                        id="a41"
                        x3="-0.00242"
                        xFract="-0.00023547"
                        y3="2.57544"
                        yFract="0.33413122"
                        z3="5.3838"
                        zFract="0.26919"/>
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                        id="a42"
                        x3="2.56123"
                        xFract="0.24921574"
                        y3="2.55703"
                        yFract="0.33174275"
                        z3="5.35076"
                        zFract="0.267538"/>
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                        xFract="0.50068599"
                        y3="2.54132"
                        yFract="0.32970457"
                        z3="5.33029"
                        zFract="0.2665145"/>
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                        xFract="0.74986864"
                        y3="2.57614"
                        yFract="0.33422204"
                        z3="5.37458"
                        zFract="0.268729"/>
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                        y3="5.14257"
                        yFract="0.66718432"
                        z3="5.38394"
                        zFract="0.269197"/>
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                        x3="2.52427"
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                        y3="5.13927"
                        yFract="0.66675619"
                        z3="5.38927"
                        zFract="0.2694635"/>
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                        x3="5.18071"
                        xFract="0.50409938"
                        y3="5.15458"
                        yFract="0.66874247"
                        z3="5.48353"
                        zFract="0.2741765"/>
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                        x3="7.7360"
                        xFract="0.75273714"
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                        yFract="0.66659791"
                        z3="5.38746"
                        zFract="0.269373"/>
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                        xFract="0.60055015"
                        y3="3.48056"
                        yFract="0.45155925"
                        z3="7.63471"
                        zFract="0.3817355"/>
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                        xFract="0.52507307"
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                        yFract="0.32324884"
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                        zFract="0.442712"/>
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                        id="a51"
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                        yFract="0.60559013"
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                        yFract="0.53471971"
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                        yFract="0.48743946"
                        z3="9.03127"
                        zFract="0.4515635"/>
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                        x3="5.41556"
                        xFract="0.52695103"
                        y3="3.35184"
                        yFract="0.43485944"
                        z3="8.31753"
                        zFract="0.4158765"/>
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                        x3="4.26567"
                        xFract="0.41506311"
                        y3="5.09134"
                        yFract="0.66053787"
                        z3="7.40985"
                        zFract="0.3704925"/>
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                  <bond atomRefs2="a14 a15" order="S"/>
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                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
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                  <bond atomRefs2="a24 a31" order="S"/>
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                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" 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 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" 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="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a48" 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="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" 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="a47 a57" order="S"/>
                  <bond atomRefs2="a49 a56" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
               </bondArray>
               <formula concise="C2H5Cu48NO">
                  <atomArray count="2 5 48 1 1" elementType="C H Cu N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3104.235499999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
