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                  <bond atomRefs2="a131 a132" order="S"/>
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                  <bond atomRefs2="a135 a137" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
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                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
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                  <bond atomRefs2="a144 a145" order="S"/>
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               <formula concise="CCu143O">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9115.088100000017</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
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               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1583.0000</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
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         <module dictRef="cc:calculation" id="calculation"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.0</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>
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                        y3="1.71854"
                        yFract="0.11817851"
                        z3="3.8006"
                        zFract="0.17275455"/>
                  <atom elementType="Cu"
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                        x3="0.384321"
                        xFract="0.02642853"
                        y3="11.6133"
                        yFract="0.79860959"
                        z3="1.72581"
                        zFract="0.07844591"/>
                  <atom elementType="Cu"
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                        x3="0.931196"
                        xFract="0.06403538"
                        y3="3.57471"
                        yFract="0.2458214"
                        z3="2.00495"
                        zFract="0.09113409"/>
                  <atom elementType="Cu"
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                        x3="14.351854"
                        xFract="0.98693121"
                        y3="7.54567"
                        yFract="0.51889165"
                        z3="2.90053"
                        zFract="0.13184227"/>
                  <atom elementType="Cu"
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                        x3="11.4894"
                        xFract="0.79008938"
                        y3="0.70675"
                        yFract="0.04860094"
                        z3="1.43066"
                        zFract="0.06503"/>
                  <atom elementType="Cu"
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                        x3="12.3770"
                        xFract="0.8511268"
                        y3="11.2442"
                        yFract="0.77322776"
                        z3="1.18652"
                        zFract="0.05393273"/>
                  <atom elementType="Cu"
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                        y3="2.78967"
                        yFract="0.19183671"
                        z3="1.92456"
                        zFract="0.08748"/>
                  <atom elementType="Cu"
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                        y3="7.21266"
                        yFract="0.49599162"
                        z3="0.990293"
                        zFract="0.04501332"/>
                  <atom elementType="Cu"
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                        xFract="0.92296061"
                        y3="13.6184"
                        yFract="0.93649392"
                        z3="1.34117"
                        zFract="0.06096227"/>
                  <atom elementType="Cu"
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                        xFract="0.00850652"
                        y3="1.22441"
                        yFract="0.08419877"
                        z3="1.51007"
                        zFract="0.06863955"/>
                  <atom elementType="Cu"
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                        xFract="0.93795178"
                        y3="5.20517"
                        yFract="0.35794293"
                        z3="2.22416"
                        zFract="0.10109818"/>
                  <atom elementType="Cu"
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                        x3="14.0184"
                        xFract="0.96400064"
                        y3="9.35894"
                        yFract="0.64358445"
                        z3="1.1187"
                        zFract="0.05085"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.64124"
                        xFract="0.11286284"
                        y3="13.8273"
                        yFract="0.95085931"
                        z3="1.27818"
                        zFract="0.05809909"/>
                  <atom elementType="Cu"
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                        xFract="0.17674652"
                        y3="1.68093"
                        yFract="0.11559219"
                        z3="1.64874"
                        zFract="0.07494273"/>
                  <atom elementType="Cu"
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                        xFract="0.10802853"
                        y3="6.15904"
                        yFract="0.42353753"
                        z3="1.66594"
                        zFract="0.07572455"/>
                  <atom elementType="Cu"
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                        x3="1.85775"
                        xFract="0.12775154"
                        y3="9.53354"
                        yFract="0.65559113"
                        z3="1.7353"
                        zFract="0.07887727"/>
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                        y3="14.245063"
                        yFract="0.97958754"
                        z3="1.33158"
                        zFract="0.06052636"/>
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                        yFract="0.80849138"
                        z3="1.31933"
                        zFract="0.05996955"/>
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            </molecule>
         </module>
      </module>
   </module>
</module>
