<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-06-06T13:00:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899058</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899058</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">32.122467619</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773752"
                        zFract="0.05658773"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="12.72416168"
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                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a5"
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                        xFract="0.1250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a6"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773752"
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                        id="a7"
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                        xFract="0.1250"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a8"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a9"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773752"
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                        id="a10"
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                        xFract="0.2500"
                        y3="5.45321215"
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                        z3="1.81773752"
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                        id="a11"
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                        xFract="0.2500"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773752"
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                        id="a12"
                        x3="3.63547476"
                        xFract="0.2500"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773752"
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                        id="a13"
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                        y3="0.0000"
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                        z3="1.81773752"
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                        id="a14"
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                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773752"
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                        id="a15"
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                        y3="10.90642429"
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                        id="a17"
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                        y3="1.81773738"
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                        z3="1.81773752"
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                        id="a18"
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                        xFract="0.5000"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a19"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a20"
                        x3="7.27094953"
                        xFract="0.5000"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a21"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a22"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="3.63547476"
                        yFract="0.2500"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a23"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a24"
                        x3="9.08868691"
                        xFract="0.6250"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a25"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a26"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a27"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="9.08868691"
                        yFract="0.6250"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a28"
                        x3="10.90642429"
                        xFract="0.7500"
                        y3="12.72416168"
                        yFract="0.8750"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a29"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773752"
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                        id="a30"
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                        yFract="0.2500"
                        z3="1.81773752"
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                        id="a31"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="7.27094953"
                        yFract="0.5000"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a32"
                        x3="12.72416168"
                        xFract="0.8750"
                        y3="10.90642429"
                        yFract="0.7500"
                        z3="1.81773752"
                        zFract="0.05658773"/>
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                        id="a33"
                        x3="0.0000"
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                        id="a34"
                        x3="0.0000"
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                        y3="3.63547476"
                        yFract="0.2500"
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                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
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                        id="a36"
                        x3="0.0000"
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                        z3="3.63547473"
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                        id="a37"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="1.81773738"
                        yFract="0.1250"
                        z3="3.63547473"
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                        id="a38"
                        x3="1.81773738"
                        xFract="0.1250"
                        y3="5.45321215"
                        yFract="0.3750"
                        z3="3.63547473"
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                        id="a39"
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                        id="a40"
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                  <bond atomRefs2="a170 a293" order="S"/>
                  <bond atomRefs2="a171 a295" order="S"/>
                  <bond atomRefs2="a171 a343" order="S"/>
                  <bond atomRefs2="a172 a230" order="S"/>
                  <bond atomRefs2="a172 a229" order="S"/>
                  <bond atomRefs2="a173 a298" order="S"/>
                  <bond atomRefs2="a173 a299" order="S"/>
                  <bond atomRefs2="a174 a301" order="S"/>
                  <bond atomRefs2="a174 a251" order="S"/>
                  <bond atomRefs2="a175 a302" order="S"/>
                  <bond atomRefs2="a175 a303" order="S"/>
                  <bond atomRefs2="a176 a232" order="S"/>
                  <bond atomRefs2="a177 a306" order="S"/>
                  <bond atomRefs2="a177 a305" order="S"/>
                  <bond atomRefs2="a178 a307" order="S"/>
                  <bond atomRefs2="a178 a308" order="S"/>
                  <bond atomRefs2="a179 a310" order="S"/>
                  <bond atomRefs2="a179 a309" order="S"/>
                  <bond atomRefs2="a180 a312" order="S"/>
                  <bond atomRefs2="a180 a311" order="S"/>
                  <bond atomRefs2="a181 a314" order="S"/>
                  <bond atomRefs2="a181 a313" order="S"/>
                  <bond atomRefs2="a181 a393" order="S"/>
                  <bond atomRefs2="a182 a290" order="S"/>
                  <bond atomRefs2="a182 a316" order="S"/>
                  <bond atomRefs2="a183 a317" order="S"/>
                  <bond atomRefs2="a183 a318" order="S"/>
                  <bond atomRefs2="a184 a319" order="S"/>
                  <bond atomRefs2="a184 a320" order="S"/>
                  <bond atomRefs2="a185 a321" order="S"/>
                  <bond atomRefs2="a185 a322" order="S"/>
                  <bond atomRefs2="a186 a324" order="S"/>
                  <bond atomRefs2="a186 a323" order="S"/>
                  <bond atomRefs2="a187 a377" order="S"/>
                  <bond atomRefs2="a187 a378" order="S"/>
                  <bond atomRefs2="a188 a327" order="S"/>
                  <bond atomRefs2="a188 a326" order="S"/>
                  <bond atomRefs2="a189 a328" order="S"/>
                  <bond atomRefs2="a189 a271" order="S"/>
                  <bond atomRefs2="a190 a330" order="S"/>
                  <bond atomRefs2="a190 a390" order="S"/>
                  <bond atomRefs2="a191 a332" order="S"/>
                  <bond atomRefs2="a191 a331" order="S"/>
                  <bond atomRefs2="a192 a334" order="S"/>
                  <bond atomRefs2="a192 a333" order="S"/>
                  <bond atomRefs2="a193 a344" order="S"/>
                  <bond atomRefs2="a193 a335" order="S"/>
                  <bond atomRefs2="a194 a337" order="S"/>
                  <bond atomRefs2="a194 a336" order="S"/>
                  <bond atomRefs2="a195 a339" order="S"/>
                  <bond atomRefs2="a195 a338" order="S"/>
                  <bond atomRefs2="a196 a341" order="S"/>
                  <bond atomRefs2="a196 a340" order="S"/>
                  <bond atomRefs2="a197 a347" order="S"/>
                  <bond atomRefs2="a197 a351" order="S"/>
                  <bond atomRefs2="a198 a348" order="S"/>
                  <bond atomRefs2="a198 a370" order="S"/>
                  <bond atomRefs2="a199 a349" order="S"/>
                  <bond atomRefs2="a199 a240" order="S"/>
                  <bond atomRefs2="a200 a346" order="S"/>
                  <bond atomRefs2="a202 a356" order="S"/>
                  <bond atomRefs2="a202 a357" order="S"/>
                  <bond atomRefs2="a203 a385" order="S"/>
                  <bond atomRefs2="a203 a358" order="S"/>
                  <bond atomRefs2="a204 a359" order="S"/>
                  <bond atomRefs2="a204 a360" order="S"/>
                  <bond atomRefs2="a205 a266" order="S"/>
                  <bond atomRefs2="a205 a361" order="S"/>
                  <bond atomRefs2="a206 a362" order="S"/>
                  <bond atomRefs2="a206 a363" order="S"/>
                  <bond atomRefs2="a207 a364" order="S"/>
                  <bond atomRefs2="a207 a365" order="S"/>
                  <bond atomRefs2="a208 a366" order="S"/>
                  <bond atomRefs2="a208 a367" order="S"/>
                  <bond atomRefs2="a209 a376" order="S"/>
                  <bond atomRefs2="a209 a368" order="S"/>
                  <bond atomRefs2="a210 a369" order="S"/>
                  <bond atomRefs2="a210 a383" order="S"/>
                  <bond atomRefs2="a211 a372" order="S"/>
                  <bond atomRefs2="a211 a373" order="S"/>
                  <bond atomRefs2="a212 a374" order="S"/>
                  <bond atomRefs2="a213 a380" order="S"/>
                  <bond atomRefs2="a213 a379" order="S"/>
                  <bond atomRefs2="a214 a382" order="S"/>
                  <bond atomRefs2="a215 a386" order="S"/>
                  <bond atomRefs2="a215 a387" order="S"/>
                  <bond atomRefs2="a216 a388" order="S"/>
                  <bond atomRefs2="a393 a114" order="S"/>
                  <bond atomRefs2="a393 a192" order="S"/>
                  <bond atomRefs2="a393 a154" order="S"/>
                  <bond atomRefs2="a393 a193" order="S"/>
               </bondArray>
               <formula concise="H176Cu128O88K">
                  <atomArray count="176 128 88 1" elementType="H Cu O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9580.933500000063</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">1.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">300.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">2121.0000</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 O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Cu O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 16.00 2.00 39.09</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">128 88 176 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="1">1</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899058</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899058</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">32.122467619</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="0.0000"
                           xFract="0.0000"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="3.63547"
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                           xFract="0.87499988"
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                           xFract="0.87499988"
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                           yFract="0.87499988"
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                           y3="14.53818"
                           yFract="0.99974425"
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                           xFract="0.12536671"
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                           xFract="0.25036895"
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                           xFract="0.375332"
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                           z3="3.63547475"
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                           z3="3.63547475"
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                           y3="12.72416168"
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                           z3="3.63547475"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
                           y3="3.63547476"
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                           xFract="0.2500"
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                           z3="3.63547475"
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                           y3="10.90642429"
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                           z3="3.63547475"
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                           y3="1.81773738"
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                           z3="3.63547475"
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                           y3="5.45321215"
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                           z3="3.63547475"
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                     <atom elementType="Cu"
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                           z3="3.63547475"
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                           y3="0.0000"
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                           z3="3.63547475"
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                           xFract="0.5000"
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                           z3="3.63547475"
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                           z3="3.63547475"
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                     <bond atomRefs2="a209 a368" order="S"/>
                     <bond atomRefs2="a210 a383" order="S"/>
                     <bond atomRefs2="a210 a369" order="S"/>
                     <bond atomRefs2="a211 a372" order="S"/>
                     <bond atomRefs2="a211 a373" order="S"/>
                     <bond atomRefs2="a212 a374" order="S"/>
                     <bond atomRefs2="a212 a353" order="S"/>
                     <bond atomRefs2="a213 a379" order="S"/>
                     <bond atomRefs2="a213 a380" order="S"/>
                     <bond atomRefs2="a214 a382" order="S"/>
                     <bond atomRefs2="a214 a381" order="S"/>
                     <bond atomRefs2="a215 a387" order="S"/>
                     <bond atomRefs2="a215 a386" order="S"/>
                     <bond atomRefs2="a216 a388" order="S"/>
                     <bond atomRefs2="a216 a389" order="S"/>
                     <bond atomRefs2="a393 a192" order="S"/>
                     <bond atomRefs2="a393 a191" order="S"/>
                     <bond atomRefs2="a393 a193" order="S"/>
                     <bond atomRefs2="a393 a154" order="S"/>
                  </bondArray>
                  <formula concise="H176Cu128O88K">
                     <atomArray count="176 128 88 1" elementType="H Cu O K"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">9580.933500000063</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899058</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899058</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">32.122467619</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="0.0000"
                           xFract="0.0000"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="1.81774"
                           zFract="0.05658781"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="1.81774"
                           xFract="0.12500018"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="3.63547"
                           xFract="0.24999967"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="5.45321"
                           xFract="0.37499985"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="7.27095"
                           xFract="0.50000003"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="9.08869"
                           xFract="0.62500021"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="3.63547"
                           yFract="0.24999967"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="7.27095"
                           yFract="0.50000003"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="10.90642"
                           xFract="0.7499997"
                           y3="10.90642"
                           yFract="0.7499997"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="1.81774"
                           yFract="0.12500018"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="5.45321"
                           yFract="0.37499985"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="9.08869"
                           yFract="0.62500021"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="12.72416"
                           xFract="0.87499988"
                           y3="12.72416"
                           yFract="0.87499988"
                           z3="3.63547"
                           zFract="0.1131753"/>
                     <atom elementType="Cu"
                           id="a65"
                           x3="0.0041"
                           xFract="0.00028194"
                           y3="1.81373"
                           yFract="0.12472443"
                           z3="5.44944"
                           zFract="0.16964575"/>
                     <atom elementType="Cu"
                           id="a66"
                           x3="0.00485"
                           xFract="0.00033352"
                           y3="5.44723"
                           yFract="0.37458863"
                           z3="5.40825"
                           zFract="0.16836347"/>
                     <atom elementType="Cu"
                           id="a67"
                           x3="0.00229"
                           xFract="0.00015748"
                           y3="9.08425"
                           yFract="0.62469489"
                           z3="5.44804"
                           zFract="0.16960216"/>
                     <atom elementType="Cu"
                           id="a68"
                           x3="0.00495"
                           xFract="0.0003404"
                           y3="12.71961"
                           yFract="0.874687"
                           z3="5.40823"
                           zFract="0.16836284"/>
                     <atom elementType="Cu"
                           id="a69"
                           x3="1.8219"
                           xFract="0.12528625"
                           y3="14.53818"
                           yFract="0.99974425"
                           z3="5.44925"
                           zFract="0.16963983"/>
                     <atom elementType="Cu"
                           id="a70"
                           x3="1.82307"
                           xFract="0.12536671"
                           y3="3.63034"
                           yFract="0.2496469"
                           z3="5.40878"
                           zFract="0.16837997"/>
                     <atom elementType="Cu"
                           id="a71"
                           x3="1.8212"
                           xFract="0.12523811"
                           y3="7.2660"
                           yFract="0.49965964"
                           z3="5.44873"
                           zFract="0.16962364"/>
                     <atom elementType="Cu"
                           id="a72"
                           x3="1.82207"
                           xFract="0.12529794"
                           y3="10.90116"
                           yFract="0.74963799"
                           z3="5.4086"
                           zFract="0.16837436"/>
                     <atom elementType="Cu"
                           id="a73"
                           x3="3.64084"
                           xFract="0.25036895"
                           y3="1.81262"
                           yFract="0.12464809"
                           z3="5.40872"
                           zFract="0.1683781"/>
                     <atom elementType="Cu"
                           id="a74"
                           x3="3.6396"
                           xFract="0.25028368"
                           y3="5.44934"
                           yFract="0.37473372"
                           z3="5.44954"
                           zFract="0.16964886"/>
                     <atom elementType="Cu"
                           id="a75"
                           x3="3.63948"
                           xFract="0.25027543"
                           y3="9.08359"
                           yFract="0.6246495"
                           z3="5.40938"
                           zFract="0.16839864"/>
                     <atom elementType="Cu"
                           id="a76"
                           x3="3.63904"
                           xFract="0.25024517"
                           y3="12.71893"
                           yFract="0.87464023"
                           z3="5.45066"
                           zFract="0.16968373"/>
                     <atom elementType="Cu"
                           id="a77"
                           x3="5.45804"
                           xFract="0.375332"
                           y3="14.5359"
                           yFract="0.99958746"
                           z3="5.40919"
                           zFract="0.16839273"/>
                     <atom elementType="Cu"
                           id="a78"
                           x3="5.45734"
                           xFract="0.37528386"
                           y3="3.63146"
                           yFract="0.24972392"
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899058</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899058</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">32.122467619</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>
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                        x3="0.0000"
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</module>
