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                  <bond atomRefs2="a132 a134" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a135 a141" order="S"/>
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                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
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               <formula concise="CCu141O">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8987.996100000017</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">1561.0000</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>
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               <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">
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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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                        yFract="0.97984679"
                        z3="0.504547"
                        zFract="0.02293395"/>
                  <atom elementType="Cu"
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                        x3="0.42412"
                        xFract="0.02916538"
                        y3="10.5008"
                        yFract="0.72210651"
                        z3="2.45698"
                        zFract="0.11168091"/>
                  <atom elementType="Cu"
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                        x3="0.488624"
                        xFract="0.03360111"
                        y3="3.30615"
                        yFract="0.22735339"
                        z3="2.74601"
                        zFract="0.12481864"/>
                  <atom elementType="Cu"
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                        xFract="0.03281195"
                        y3="6.73482"
                        yFract="0.46313208"
                        z3="2.64968"
                        zFract="0.12044"/>
                  <atom elementType="Cu"
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                        y3="14.285127"
                        yFract="0.98234261"
                        z3="1.20883"
                        zFract="0.05494682"/>
                  <atom elementType="Cu"
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                        x3="11.4051"
                        xFract="0.78429234"
                        y3="10.5207"
                        yFract="0.72347497"
                        z3="1.1861"
                        zFract="0.05391364"/>
                  <atom elementType="Cu"
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                        y3="3.21419"
                        yFract="0.22102959"
                        z3="1.34524"
                        zFract="0.06114727"/>
                  <atom elementType="Cu"
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                        xFract="0.78894785"
                        y3="6.80529"
                        yFract="0.46797808"
                        z3="1.23117"
                        zFract="0.05596227"/>
                  <atom elementType="Cu"
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                        xFract="0.90797632"
                        y3="12.3345"
                        yFract="0.84820421"
                        z3="1.8219"
                        zFract="0.08281364"/>
                  <atom elementType="Cu"
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                        x3="13.3233"
                        xFract="0.91620083"
                        y3="1.55022"
                        yFract="0.10660368"
                        z3="1.98383"
                        zFract="0.09017409"/>
                  <atom elementType="Cu"
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                        xFract="0.90902846"
                        y3="4.99625"
                        yFract="0.34357617"
                        z3="2.10254"
                        zFract="0.09557"/>
                  <atom elementType="Cu"
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                        x3="13.2825"
                        xFract="0.91339515"
                        y3="8.6603"
                        yFract="0.5955412"
                        z3="1.79519"
                        zFract="0.08159955"/>
                  <atom elementType="Cu"
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                        x3="1.15165"
                        xFract="0.0791953"
                        y3="12.4208"
                        yFract="0.85413879"
                        z3="1.0529"
                        zFract="0.04785909"/>
                  <atom elementType="Cu"
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                        x3="1.18378"
                        xFract="0.08140477"
                        y3="1.4645"
                        yFract="0.10070899"
                        z3="1.18574"
                        zFract="0.05389727"/>
                  <atom elementType="Cu"
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                        y3="5.00403"
                        yFract="0.34411118"
                        z3="3.35426"
                        zFract="0.15246636"/>
                  <atom elementType="Cu"
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                        y3="8.56513"
                        yFract="0.58899666"
                        z3="1.10836"
                        zFract="0.05038"/>
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         </module>
      </module>
   </module>
</module>
