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                  <bond atomRefs2="a114 a116" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a115 a117" order="S"/>
                  <bond atomRefs2="a115 a118" order="S"/>
                  <bond atomRefs2="a116 a142" order="S"/>
                  <bond atomRefs2="a116 a131" order="S"/>
                  <bond atomRefs2="a116 a134" order="S"/>
                  <bond atomRefs2="a116 a135" order="S"/>
                  <bond atomRefs2="a117 a120" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a118 a128" order="S"/>
                  <bond atomRefs2="a118 a120" order="S"/>
                  <bond atomRefs2="a118 a127" order="S"/>
                  <bond atomRefs2="a118 a143" order="S"/>
                  <bond atomRefs2="a118 a132" order="S"/>
                  <bond atomRefs2="a119 a128" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a120 a128" order="S"/>
                  <bond atomRefs2="a120 a127" order="S"/>
                  <bond atomRefs2="a122 a169" order="S"/>
                  <bond atomRefs2="a122 a158" order="S"/>
                  <bond atomRefs2="a122 a163" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a123 a155" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a158" order="S"/>
                  <bond atomRefs2="a124 a149" order="S"/>
                  <bond atomRefs2="a124 a155" order="S"/>
                  <bond atomRefs2="a124 a154" order="S"/>
                  <bond atomRefs2="a124 a151" order="S"/>
                  <bond atomRefs2="a125 a141" order="S"/>
                  <bond atomRefs2="a125 a137" order="S"/>
                  <bond atomRefs2="a125 a139" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a143" order="S"/>
                  <bond atomRefs2="a126 a132" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
                  <bond atomRefs2="a126 a152" order="S"/>
                  <bond atomRefs2="a126 a144" order="S"/>
                  <bond atomRefs2="a126 a157" order="S"/>
                  <bond atomRefs2="a126 a153" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a132" order="S"/>
                  <bond atomRefs2="a127 a138" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a128 a143" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a129 a138" order="S"/>
                  <bond atomRefs2="a129 a132" order="S"/>
                  <bond atomRefs2="a129 a152" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a157" order="S"/>
                  <bond atomRefs2="a129 a156" order="S"/>
                  <bond atomRefs2="a129 a136" order="S"/>
                  <bond atomRefs2="a130 a144" order="S"/>
                  <bond atomRefs2="a130 a157" order="S"/>
                  <bond atomRefs2="a130 a161" order="S"/>
                  <bond atomRefs2="a130 a133" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a134" order="S"/>
                  <bond atomRefs2="a130 a132" order="S"/>
                  <bond atomRefs2="a131 a134" order="S"/>
                  <bond atomRefs2="a131 a138" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a131 a142" order="S"/>
                  <bond atomRefs2="a131 a133" order="S"/>
                  <bond atomRefs2="a132 a143" order="S"/>
                  <bond atomRefs2="a132 a144" order="S"/>
                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a133 a136" order="S"/>
                  <bond atomRefs2="a133 a165" order="S"/>
                  <bond atomRefs2="a133 a160" order="S"/>
                  <bond atomRefs2="a133 a156" order="S"/>
                  <bond atomRefs2="a133 a161" order="S"/>
                  <bond atomRefs2="a133 a142" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a140" order="S"/>
                  <bond atomRefs2="a135 a142" order="S"/>
                  <bond atomRefs2="a136 a139" order="S"/>
                  <bond atomRefs2="a136 a165" order="S"/>
                  <bond atomRefs2="a136 a156" order="S"/>
                  <bond atomRefs2="a136 a142" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a137 a142" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a165" order="S"/>
                  <bond atomRefs2="a139 a164" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a164" order="S"/>
                  <bond atomRefs2="a140 a165" order="S"/>
                  <bond atomRefs2="a140 a167" order="S"/>
                  <bond atomRefs2="a140 a160" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a150" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a149" order="S"/>
                  <bond atomRefs2="a145 a148" order="S"/>
                  <bond atomRefs2="a145 a161" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a146 a150" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a147 a155" order="S"/>
                  <bond atomRefs2="a147 a161" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a159" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a149 a155" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a151 a157" order="S"/>
                  <bond atomRefs2="a151 a154" order="S"/>
                  <bond atomRefs2="a152 a157" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a155 a161" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a158" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a161" order="S"/>
                  <bond atomRefs2="a156 a169" order="S"/>
                  <bond atomRefs2="a156 a165" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a158 a169" order="S"/>
                  <bond atomRefs2="a158 a160" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a162" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a162" order="S"/>
                  <bond atomRefs2="a160 a165" order="S"/>
                  <bond atomRefs2="a162 a167" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a163 a168" order="S"/>
                  <bond atomRefs2="a163 a167" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a164 a168" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a164 a167" order="S"/>
                  <bond atomRefs2="a164 a170" order="S"/>
                  <bond atomRefs2="a165 a169" order="S"/>
                  <bond atomRefs2="a166 a167" order="S"/>
                  <bond atomRefs2="a166 a170" order="S"/>
                  <bond atomRefs2="a168 a169" order="S"/>
                  <bond atomRefs2="a168 a170" order="S"/>
               </bondArray>
               <formula concise="Cu170">
                  <atomArray count="170" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10802.820000000023</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</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">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1870.0000</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="3">PAW_PBE|Cu|22Jun2005</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.55</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">170</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899</scalar>
                  <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>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.2180"
                        xFract="0.08375797"
                        y3="12.399799"
                        yFract="0.85269462"
                        z3="4.09932"
                        zFract="0.18633273"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="14.409916"
                        xFract="0.99092395"
                        y3="11.2479"
                        yFract="0.7734822"
                        z3="2.25383"
                        zFract="0.10244682"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.482609"
                        xFract="0.92715601"
                        y3="3.62239"
                        yFract="0.2491002"
                        z3="2.09882"
                        zFract="0.09540091"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="13.812727"
                        xFract="0.94985717"
                        y3="6.22614"
                        yFract="0.42815178"
                        z3="2.11019"
                        zFract="0.09591773"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.1224"
                        xFract="0.69608515"
                        y3="13.683837"
                        yFract="0.94099381"
                        z3="2.07141"
                        zFract="0.094155"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.8282"
                        xFract="0.81338758"
                        y3="9.69487"
                        yFract="0.66668528"
                        z3="2.17274"
                        zFract="0.09876091"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="9.60453"
                        xFract="0.66047289"
                        y3="3.16879"
                        yFract="0.21790758"
                        z3="0.124986"
                        zFract="0.00568118"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="9.97283"
                        xFract="0.6857997"
                        y3="5.77507"
                        yFract="0.39713314"
                        z3="0.183859"
                        zFract="0.00835723"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.3263"
                        xFract="0.84764033"
                        y3="12.5945"
                        yFract="0.86608358"
                        z3="2.45676"
                        zFract="0.11167091"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="10.6014"
                        xFract="0.72902446"
                        y3="1.67527"
                        yFract="0.11520297"
                        z3="1.87563"
                        zFract="0.08525591"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="11.0445"
                        xFract="0.75949503"
                        y3="4.36236"
                        yFract="0.29998558"
                        z3="1.85844"
                        zFract="0.08447455"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="11.3895"
                        xFract="0.78321958"
                        y3="7.0103"
                        yFract="0.48207597"
                        z3="1.96935"
                        zFract="0.08951591"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.16723"
                        xFract="0.14903349"
                        y3="12.0924"
                        yFract="0.83155577"
                        z3="1.66637"
                        zFract="0.07574409"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.79024"
                        xFract="0.05434228"
                        y3="1.82737"
                        yFract="0.1256624"
                        z3="1.73858"
                        zFract="0.07902636"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.24814"
                        xFract="0.08583061"
                        y3="4.54099"
                        yFract="0.31226939"
                        z3="1.70145"
                        zFract="0.07733864"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.721734"
                        xFract="0.04963134"
                        y3="10.2980"
                        yFract="0.70816061"
                        z3="0.233168"
                        zFract="0.01059855"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.48388"
                        xFract="0.23957531"
                        y3="13.295069"
                        yFract="0.91425948"
                        z3="3.47577"
                        zFract="0.15798955"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.03969"
                        xFract="0.20902978"
                        y3="9.58982"
                        yFract="0.65946133"
                        z3="21.8989111"
                        zFract="0.99540505"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.11148"
                        xFract="0.21396655"
                        y3="2.83098"
                        yFract="0.19467746"
                        z3="1.28987"
                        zFract="0.05863045"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.55864"
                        xFract="0.24471632"
                        y3="5.48756"
                        yFract="0.37736199"
                        z3="1.34586"
                        zFract="0.06117545"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.74477"
                        xFract="0.3950495"
                        y3="14.1867"
                        yFract="0.9755741"
                        z3="2.89381"
                        zFract="0.13153682"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.99402"
                        xFract="0.34342282"
                        y3="1.20292"
                        yFract="0.08272097"
                        z3="0.962773"
                        zFract="0.04376241"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.44056"
                        xFract="0.37412995"
                        y3="3.82392"
                        yFract="0.26295878"
                        z3="0.904927"
                        zFract="0.04113305"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.83517"
                        xFract="0.33249921"
                        y3="7.99038"
                        yFract="0.54947294"
                        z3="21.37817506"
                        zFract="0.97173523"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.87769"
                        xFract="0.4729568"
                        y3="14.107911"
                        yFract="0.97015603"
                        z3="0.703591"
                        zFract="0.03198141"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.47338"
                        xFract="0.44515369"
                        y3="11.6009"
                        yFract="0.79775688"
                        z3="1.14088"
                        zFract="0.05185818"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.31249"
                        xFract="0.50285661"
                        y3="2.17427"
                        yFract="0.14951761"
                        z3="0.523423"
                        zFract="0.02379195"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.15062"
                        xFract="0.56049213"
                        y3="7.47811"
                        yFract="0.51424577"
                        z3="0.635347"
                        zFract="0.02887941"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.72825"
                        xFract="0.60021391"
                        y3="12.4773"
                        yFract="0.85802411"
                        z3="0.540806"
                        zFract="0.02458209"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.15733"
                        xFract="0.62972037"
                        y3="0.532358"
                        yFract="0.03660856"
                        z3="0.207862"
                        zFract="0.00944827"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.73053"
                        xFract="0.53160388"
                        y3="4.81325"
                        yFract="0.33099185"
                        z3="0.517043"
                        zFract="0.02350195"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.49174"
                        xFract="0.58394987"
                        y3="10.0224"
                        yFract="0.68920847"
                        z3="0.802842"
                        zFract="0.03649282"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.38207"
                        xFract="0.16380735"
                        y3="13.5699"
                        yFract="0.93315873"
                        z3="6.03609"
                        zFract="0.27436773"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="12.996539"
                        xFract="0.89373052"
                        y3="0.907818"
                        yFract="0.06242775"
                        z3="2.29789"
                        zFract="0.10444955"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.206843"
                        xFract="0.01422393"
                        y3="4.8369"
                        yFract="0.33261818"
                        z3="3.98342"
                        zFract="0.18106455"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="14.16174"
                        xFract="0.97385768"
                        y3="8.75383"
                        yFract="0.60197296"
                        z3="2.08405"
                        zFract="0.09472955"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="11.1098"
                        xFract="0.7639855"
                        y3="12.2773"
                        yFract="0.84427075"
                        z3="4.64082"
                        zFract="0.21094636"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="11.7752"
                        xFract="0.80974294"
                        y3="2.83836"
                        yFract="0.19518496"
                        z3="3.67022"
                        zFract="0.16682818"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.05966"
                        xFract="0.62300391"
                        y3="5.99989"
                        yFract="0.41259329"
                        z3="2.42225"
                        zFract="0.11010227"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="9.50705"
                        xFract="0.6537695"
                        y3="8.59249"
                        yFract="0.59087812"
                        z3="2.52189"
                        zFract="0.11463136"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.6108"
                        xFract="0.93597129"
                        y3="13.671526"
                        yFract="0.94014723"
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