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                  <bond atomRefs2="a126 a131" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a160" order="S"/>
                  <bond atomRefs2="a126 a130" order="S"/>
                  <bond atomRefs2="a126 a129" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a144" order="S"/>
                  <bond atomRefs2="a127 a160" order="S"/>
                  <bond atomRefs2="a127 a159" order="S"/>
                  <bond atomRefs2="a127 a152" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a129 a143" order="S"/>
                  <bond atomRefs2="a129 a144" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a131 a167" order="S"/>
                  <bond atomRefs2="a131 a155" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a132 a139" order="S"/>
                  <bond atomRefs2="a132 a137" order="S"/>
                  <bond atomRefs2="a133 a136" order="S"/>
                  <bond atomRefs2="a133 a139" order="S"/>
                  <bond atomRefs2="a133 a142" order="S"/>
                  <bond atomRefs2="a133 a137" order="S"/>
                  <bond atomRefs2="a134 a164" order="S"/>
                  <bond atomRefs2="a134 a165" order="S"/>
                  <bond atomRefs2="a134 a137" order="S"/>
                  <bond atomRefs2="a134 a161" order="S"/>
                  <bond atomRefs2="a134 a150" order="S"/>
                  <bond atomRefs2="a134 a136" order="S"/>
                  <bond atomRefs2="a134 a142" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a142" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a135 a145" order="S"/>
                  <bond atomRefs2="a135 a141" order="S"/>
                  <bond atomRefs2="a137 a161" order="S"/>
                  <bond atomRefs2="a137 a150" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a142" order="S"/>
                  <bond atomRefs2="a138 a142" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a140 a149" order="S"/>
                  <bond atomRefs2="a140 a156" order="S"/>
                  <bond atomRefs2="a140 a143" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a141 a145" order="S"/>
                  <bond atomRefs2="a141 a164" order="S"/>
                  <bond atomRefs2="a141 a153" order="S"/>
                  <bond atomRefs2="a141 a149" order="S"/>
                  <bond atomRefs2="a141 a144" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a160" order="S"/>
                  <bond atomRefs2="a144 a152" order="S"/>
                  <bond atomRefs2="a144 a153" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a150" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a156" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a148 a166" order="S"/>
                  <bond atomRefs2="a148 a162" order="S"/>
                  <bond atomRefs2="a148 a164" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a149 a156" order="S"/>
                  <bond atomRefs2="a149 a154" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a153" order="S"/>
                  <bond atomRefs2="a150 a164" order="S"/>
                  <bond atomRefs2="a150 a161" order="S"/>
                  <bond atomRefs2="a150 a162" order="S"/>
                  <bond atomRefs2="a151 a160" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a154" order="S"/>
                  <bond atomRefs2="a151 a158" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a152 a160" order="S"/>
                  <bond atomRefs2="a152 a158" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a166" order="S"/>
                  <bond atomRefs2="a153 a164" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a160" order="S"/>
                  <bond atomRefs2="a157 a160" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a159" order="S"/>
                  <bond atomRefs2="a159 a167" order="S"/>
                  <bond atomRefs2="a161 a165" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a162 a165" order="S"/>
                  <bond atomRefs2="a163 a166" order="S"/>
                  <bond atomRefs2="a163 a164" order="S"/>
                  <bond atomRefs2="a163 a165" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
               </bondArray>
               <formula concise="Cu167">
                  <atomArray count="167" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10612.182000000023</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">1837.0000</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">167</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="1.07834"
                        xFract="0.074154"
                        y3="13.115179"
                        yFract="0.90188902"
                        z3="1.68081"
                        zFract="0.07640045"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.600231"
                        xFract="0.04127597"
                        y3="10.6735"
                        yFract="0.73398254"
                        z3="2.18319"
                        zFract="0.09923591"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="14.310633"
                        xFract="0.98409657"
                        y3="2.8371"
                        yFract="0.19509832"
                        z3="1.35386"
                        zFract="0.06153909"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.707102"
                        xFract="0.04862515"
                        y3="7.64144"
                        yFract="0.52547745"
                        z3="0.473687"
                        zFract="0.02153123"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.37717"
                        xFract="0.64483806"
                        y3="14.008564"
                        yFract="0.96332425"
                        z3="0.615096"
                        zFract="0.02795891"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.2110"
                        xFract="0.7709447"
                        y3="8.65079"
                        yFract="0.59488723"
                        z3="1.96898"
                        zFract="0.08949909"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.7454"
                        xFract="0.80769369"
                        y3="3.2462"
                        yFract="0.22323082"
                        z3="1.27827"
                        zFract="0.05810318"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.0437"
                        xFract="0.75944002"
                        y3="6.22786"
                        yFract="0.42827006"
                        z3="2.59224"
                        zFract="0.11782909"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.2891"
                        xFract="0.91384901"
                        y3="12.4046"
                        yFract="0.85302477"
                        z3="2.54787"
                        zFract="0.11581227"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.8348"
                        xFract="0.95137506"
                        y3="0.297865"
                        yFract="0.02048323"
                        z3="1.91828"
                        zFract="0.08719455"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.3579"
                        xFract="0.91858017"
                        y3="4.74097"
                        yFract="0.32602138"
                        z3="2.90485"
                        zFract="0.13203864"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.4630"
                        xFract="0.92580756"
                        y3="9.27861"
                        yFract="0.63806041"
                        z3="1.0303"
                        zFract="0.04683182"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.90576"
                        xFract="0.19981984"
                        y3="11.4165"
                        yFract="0.78507628"
                        z3="1.3014"
                        zFract="0.05915455"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.55228"
                        xFract="0.10674534"
                        y3="1.02724"
                        yFract="0.07064002"
                        z3="1.07664"
                        zFract="0.04893818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.324417"
                        xFract="0.02230912"
                        y3="5.23585"
                        yFract="0.3600527"
                        z3="0.94453"
                        zFract="0.04293318"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.45882"
                        xFract="0.16908521"
                        y3="8.95135"
                        yFract="0.61555578"
                        z3="1.63526"
                        zFract="0.07433"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.32466"
                        xFract="0.22862626"
                        y3="13.821289"
                        yFract="0.95044595"
                        z3="0.785536"
                        zFract="0.03570618"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="4.69879"
                        xFract="0.3231208"
                        y3="9.72299"
                        yFract="0.668619"
                        z3="0.858165"
                        zFract="0.0390075"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.03906"
                        xFract="0.14021965"
                        y3="3.46964"
                        yFract="0.23859607"
                        z3="0.529556"
                        zFract="0.02407073"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.07983"
                        xFract="0.14302327"
                        y3="6.50581"
                        yFract="0.4473838"
                        z3="2.18497"
                        zFract="0.09931682"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.92921"
                        xFract="0.47649966"
                        y3="13.3802"
                        yFract="0.92011367"
                        z3="1.60649"
                        zFract="0.07302227"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.76127"
                        xFract="0.25865054"
                        y3="1.66219"
                        yFract="0.1143035"
                        z3="0.0645801"
                        zFract="0.00293546"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.86947"
                        xFract="0.26609111"
                        y3="4.78256"
                        yFract="0.32888139"
                        z3="1.61967"
                        zFract="0.07362136"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.35537"
                        xFract="0.2995049"
                        y3="7.21189"
                        yFract="0.49593867"
                        z3="1.11066"
                        zFract="0.05048455"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.49632"
                        xFract="0.51549801"
                        y3="1.14512"
                        yFract="0.07874625"
                        z3="0.805127"
                        zFract="0.03659668"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.03653"
                        xFract="0.48387972"
                        y3="10.1093"
                        yFract="0.69518431"
                        z3="0.247487"
                        zFract="0.01124941"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.87291"
                        xFract="0.5413949"
                        y3="3.49879"
                        yFract="0.24060063"
                        z3="0.227451"
                        zFract="0.01033868"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.19058"
                        xFract="0.42570644"
                        y3="5.4004"
                        yFract="0.37136828"
                        z3="0.70078"
                        zFract="0.03185364"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.73495"
                        xFract="0.60067464"
                        y3="11.6714"
                        yFract="0.80260494"
                        z3="1.35962"
                        zFract="0.06180091"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.86876"
                        xFract="0.67864314"
                        y3="1.89082"
                        yFract="0.13002566"
                        z3="21.98453158"
                        zFract="0.99929689"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="9.61158"
                        xFract="0.66095769"
                        y3="4.74619"
                        yFract="0.32638034"
                        z3="1.41172"
                        zFract="0.06416909"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.60136"
                        xFract="0.59148809"
                        y3="9.1914"
                        yFract="0.63206325"
                        z3="1.80072"
                        zFract="0.08185091"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="14.4775215"
                        xFract="0.99557296"
                        y3="11.3067"
                        yFract="0.77752569"
                        z3="4.61688"
                        zFract="0.20985818"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.917858"
                        xFract="0.06311817"
                        y3="1.71526"
                        yFract="0.11795296"
                        z3="3.43084"
                        zFract="0.15594727"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.315618"
                        xFract="0.02170404"
                        y3="3.5957"
                        yFract="0.24726482"
                        z3="5.0981"
                        zFract="0.23173182"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.216817"
                        xFract="0.01490981"
                        y3="8.11392"
                        yFract="0.55796839"
                        z3="2.84091"
                        zFract="0.12913227"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.7056"
                        xFract="0.73618996"
                        y3="12.9450"
                        yFract="0.89018635"
                        z3="2.52721"
                        zFract="0.11487318"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="11.2991"
                        xFract="0.77700306"
                        y3="0.759474"
                        yFract="0.0522266"
                        z3="1.7813"
                        zFract="0.08096818"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.0099"
                        xFract="0.7571157"
                        y3="3.92326"
                        yFract="0.26979007"
                        z3="3.49085"
                        zFract="0.158675"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.6159"
                        xFract="0.86755519"
                        y3="7.45908"
                        yFract="0.51293713"
                        z3="3.89599"
                        zFract="0.17709045"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.4223"
                        xFract="0.85424194"
                        y3="14.302591"
                        yFract="0.98354355"
                        z3="3.96515"
                        zFract="0.18023409"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.8291"
                        xFract="0.88221628"
                        y3="10.0331"
                        yFract="0.68994428"
                        z3="3.25315"
                        zFract="0.14787045"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.9317"
                        xFract="0.88927175"
                        y3="2.16786"
                        yFract="0.14907682"
                        z3="3.21627"
                        zFract="0.14619409"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="13.0900"
                        xFract="0.90015754"
                        y3="6.86211"
                        yFract="0.47188541"
                        z3="1.46447"
                        zFract="0.06656682"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.7426"
                        xFract="0.18859985"
                        y3="14.4788442"
                        yFract="0.99566392"
                        z3="3.1125"
                        zFract="0.14147727"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.81612"
                        xFract="0.12488878"
                        y3="9.45783"
                        yFract="0.65038479"
                        z3="4.01336"
                        zFract="0.18242545"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="1.4268"
                        xFract="0.09811648"
                        y3="4.15687"
                        yFract="0.28585469"
                        z3="2.88018"
                        zFract="0.13091727"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.736772"
                        xFract="0.05066546"
                        y3="6.13443"
                        yFract="0.42184518"
                        z3="4.50358"
                        zFract="0.20470818"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="4.60006"
                        xFract="0.31633145"
                        y3="12.7708"
                        yFract="0.87820717"
                        z3="2.68498"
                        zFract="0.12204455"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="3.31793"
                        xFract="0.22816346"
                        y3="2.38178"
                        yFract="0.16378741"
                        z3="2.31956"
                        zFract="0.10543455"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="5.13665"
                        xFract="0.35323103"
                        y3="3.6155"
                        yFract="0.2486264"
                        z3="3.57542"
                        zFract="0.16251909"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="3.86448"
                        xFract="0.26574796"
                        y3="7.79357"
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