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                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a148 a152" order="S"/>
                  <bond atomRefs2="a149 a156" order="S"/>
                  <bond atomRefs2="a149 a154" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a149 a157" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a157" order="S"/>
                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
               </bondArray>
               <formula concise="Cu158">
                  <atomArray count="158" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10040.26800000002</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">1738.0000</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">158</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="0.415429"
                        xFract="0.02856773"
                        y3="14.020325"
                        yFract="0.96413302"
                        z3="2.63465"
                        zFract="0.11975682"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.711277"
                        xFract="0.04891225"
                        y3="9.1484"
                        yFract="0.62910628"
                        z3="2.0017"
                        zFract="0.09098636"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="12.861829"
                        xFract="0.88446695"
                        y3="3.03505"
                        yFract="0.20871071"
                        z3="2.17864"
                        zFract="0.09902909"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.610444"
                        xFract="0.04197829"
                        y3="6.75922"
                        yFract="0.46480999"
                        z3="2.4719"
                        zFract="0.11235909"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.8710"
                        xFract="0.74756399"
                        y3="13.823443"
                        yFract="0.95059407"
                        z3="1.08268"
                        zFract="0.04921273"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.0820"
                        xFract="0.76207378"
                        y3="11.4213"
                        yFract="0.78540636"
                        z3="0.911218"
                        zFract="0.041419"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.8089"
                        xFract="0.74329357"
                        y3="4.17405"
                        yFract="0.2870361"
                        z3="1.27961"
                        zFract="0.05816409"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.8584"
                        xFract="0.74669753"
                        y3="6.63962"
                        yFract="0.45658548"
                        z3="1.17476"
                        zFract="0.05339818"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.0279"
                        xFract="0.89588712"
                        y3="12.7231"
                        yFract="0.874927"
                        z3="1.72179"
                        zFract="0.07826318"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.8411"
                        xFract="0.88304148"
                        y3="0.637772"
                        yFract="0.04385755"
                        z3="1.95019"
                        zFract="0.088645"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.9329"
                        xFract="0.88935427"
                        y3="5.48456"
                        yFract="0.37715569"
                        z3="2.03043"
                        zFract="0.09229227"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.0128"
                        xFract="0.89484874"
                        y3="7.89141"
                        yFract="0.54266709"
                        z3="1.73049"
                        zFract="0.07865864"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.59803"
                        xFract="0.17865823"
                        y3="12.9808"
                        yFract="0.8926482"
                        z3="2.34463"
                        zFract="0.10657409"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.393899"
                        xFract="0.02708718"
                        y3="1.83104"
                        yFract="0.12591478"
                        z3="3.09391"
                        zFract="0.14063227"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="13.807483"
                        xFract="0.94949655"
                        y3="5.9568"
                        yFract="0.40963013"
                        z3="4.47294"
                        zFract="0.20331545"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.22414"
                        xFract="0.22171382"
                        y3="8.66837"
                        yFract="0.59609615"
                        z3="0.858906"
                        zFract="0.03904118"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="4.16759"
                        xFract="0.28659187"
                        y3="1.80615"
                        yFract="0.12420317"
                        z3="2.99268"
                        zFract="0.13603091"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.80021"
                        xFract="0.19256151"
                        y3="10.5152"
                        yFract="0.72309676"
                        z3="2.41016"
                        zFract="0.10955273"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="0.502504"
                        xFract="0.0345556"
                        y3="4.3318"
                        yFract="0.29788407"
                        z3="2.90414"
                        zFract="0.13200636"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.6203"
                        xFract="0.24895648"
                        y3="6.37141"
                        yFract="0.43814154"
                        z3="1.52902"
                        zFract="0.06950091"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.73821"
                        xFract="0.32583158"
                        y3="12.7288"
                        yFract="0.87531897"
                        z3="1.03299"
                        zFract="0.04695409"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.22846"
                        xFract="0.42831132"
                        y3="2.44342"
                        yFract="0.1680262"
                        z3="1.66014"
                        zFract="0.07546091"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.90599"
                        xFract="0.26860247"
                        y3="4.08389"
                        yFract="0.28083609"
                        z3="2.25658"
                        zFract="0.10257182"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.1350"
                        xFract="0.35311757"
                        y3="10.1959"
                        yFract="0.70113951"
                        z3="1.07243"
                        zFract="0.04874682"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="8.71007"
                        xFract="0.59896373"
                        y3="0.323101"
                        yFract="0.02221862"
                        z3="0.431806"
                        zFract="0.01962755"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.95192"
                        xFract="0.47806136"
                        y3="11.8384"
                        yFract="0.814089"
                        z3="1.72448"
                        zFract="0.07838545"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.61092"
                        xFract="0.5921455"
                        y3="2.83449"
                        yFract="0.19491883"
                        z3="0.497116"
                        zFract="0.02259618"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.77429"
                        xFract="0.60337993"
                        y3="7.82764"
                        yFract="0.53828183"
                        z3="0.43756"
                        zFract="0.01988909"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.91347"
                        xFract="0.61295089"
                        y3="12.3622"
                        yFract="0.85010905"
                        z3="0.365633"
                        zFract="0.01661968"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.7244"
                        xFract="0.73748277"
                        y3="1.73564"
                        yFract="0.11935443"
                        z3="1.19328"
                        zFract="0.05424"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.73354"
                        xFract="0.60057768"
                        y3="5.33273"
                        yFract="0.36671483"
                        z3="0.563055"
                        zFract="0.02559341"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="10.8897"
                        xFract="0.74884993"
                        y3="9.05954"
                        yFract="0.62299566"
                        z3="0.997903"
                        zFract="0.04535923"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.574455"
                        xFract="0.03950344"
                        y3="11.5618"
                        yFract="0.7950681"
                        z3="2.38792"
                        zFract="0.10854182"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="12.426119"
                        xFract="0.85450456"
                        y3="1.73294"
                        yFract="0.11916876"
                        z3="4.29429"
                        zFract="0.195195"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.921032"
                        xFract="0.95730496"
                        y3="5.03629"
                        yFract="0.3463296"
                        z3="6.82756"
                        zFract="0.31034364"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.624139"
                        xFract="0.93688857"
                        y3="8.58783"
                        yFract="0.59055767"
                        z3="4.10411"
                        zFract="0.18655045"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.9927"
                        xFract="0.75593291"
                        y3="12.3312"
                        yFract="0.84797728"
                        z3="3.24544"
                        zFract="0.14752"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.6132"
                        xFract="0.7298359"
                        y3="0.407072"
                        yFract="0.02799304"
                        z3="3.31081"
                        zFract="0.15049136"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.80567"
                        xFract="0.67430464"
                        y3="5.53081"
                        yFract="0.38033616"
                        z3="3.13107"
                        zFract="0.14232136"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="9.46543"
                        xFract="0.65090742"
                        y3="8.1516"
                        yFract="0.56055953"
                        z3="2.81284"
                        zFract="0.12785636"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.8572"
                        xFract="0.88414862"
                        y3="13.7768"
                        yFract="0.94738658"
                        z3="3.96359"
                        zFract="0.18016318"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.0938"
                        xFract="0.90041885"
                        y3="10.2822"
                        yFract="0.70707409"
                        z3="1.66155"
                        zFract="0.075525"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.0210"
                        xFract="0.82664582"
                        y3="4.38517"
                        yFract="0.30155415"
                        z3="4.06429"
                        zFract="0.18474045"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="11.6659"
                        xFract="0.80222672"
                        y3="7.05572"
                        yFract="0.48519935"
                        z3="3.67676"
                        zFract="0.16712545"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="2.33273"
                        xFract="0.1604144"
                        y3="0.399738"
                        yFract="0.02748871"
                        z3="4.07998"
                        zFract="0.18545364"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="3.2051"
                        xFract="0.2204045"
                        y3="12.6446"
                        yFract="0.8695288"
                        z3="4.71413"
                        zFract="0.21427864"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="14.246309"
                        xFract="0.97967322"
                        y3="3.20454"
                        yFract="0.22036599"
                        z3="4.96349"
                        zFract="0.22561318"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.17445"
                        xFract="0.08076318"
                        y3="7.32536"
                        yFract="0.50374164"
                        z3="4.94863"
                        zFract="0.22493773"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="4.61404"
                        xFract="0.31729281"
                        y3="14.0280"
                        yFract="0.96466081"
                        z3="3.16241"
                        zFract="0.14374591"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="2.41977"
                        xFract="0.16639986"
                        y3="3.13352"
                        yFract="0.21548217"
                        z3="4.03351"
                        zFract="0.18334136"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.59988"
                        xFract="0.17878545"
                        y3="5.68476"
                        yFract="0.39092281"
                        z3="3.59244"
                        zFract="0.16329273"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="2.6329"
                        xFract="0.18105613"
                        y3="8.14991"
                        yFract="0.56044331"
                        z3="3.13098"
                        zFract="0.14231727"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="6.56557"
                        xFract="0.4514933"
                        y3="14.420018"
                        yFract="0.99161863"
                        z3="1.68381"
                        zFract="0.07653682"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="4.86808"
                        xFract="0.33476233"
                        y3="11.5387"
                        yFract="0.79347959"
                        z3="3.12321"
                        zFract="0.14196409"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="5.82328"
                        xFract="0.40044839"
                        y3="3.79615"
                        yFract="0.26104912"
                        z3="3.75284"
                        zFract="0.17058364"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="5.62186"
                        xFract="0.38659738"
                        y3="7.6476"
                        yFract="0.52590105"
                        z3="1.09554"
                        zFract="0.04979727"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="6.7694"
                        xFract="0.46551004"
                        y3="13.1988"
                        yFract="0.90763937"
                        z3="3.98913"
                        zFract="0.18132409"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="8.39381"
                        xFract="0.57721553"
                        y3="1.44969"
                        yFract="0.09969056"
                        z3="2.5644"
                        zFract="0.11656364"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="5.98696"
                        xFract="0.41170414"
                        y3="5.03003"
                        yFract="0.34589912"
                        z3="1.3473"
                        zFract="0.06124091"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="7.33235"
                        xFract="0.50422232"
                        y3="9.23765"
                        yFract="0.63524372"
                        z3="1.83814"
                        zFract="0.08355182"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="8.77598"
                        xFract="0.60349615"
                        y3="13.437969"
                        yFract="0.92408626"
                        z3="2.53248"
                        zFract="0.11511273"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="9.18657"
                        xFract="0.63173111"
                        y3="10.7668"
                        yFract="0.74039849"
                        z3="2.4062"
                        zFract="0.10937273"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="7.99283"
                        xFract="0.54964142"
                        y3="4.00571"
                        yFract="0.2754599"
                        z3="2.50531"
                        zFract="0.11387773"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="7.58184"
                        xFract="0.52137895"
                        y3="6.63759"
                        yFract="0.45644589"
                        z3="2.24679"
                        zFract="0.10212682"/>
                  <atom elementType="Cu"
                        id="a65"
                        x3="14.436765"
                        xFract="0.99277027"
                        y3="0.506717"
                        yFract="0.03484531"
                        z3="5.29858"
                        zFract="0.24084455"/>
                  <atom elementType="Cu"
                        id="a66"
                        x3="0.688903"
                        xFract="0.04737366"
                        y3="12.6415"
                        yFract="0.86931562"
                        z3="4.67549"
                        zFract="0.21252227"/>
                  <atom elementType="Cu"
                        id="a67"
                        x3="14.265306"
                        xFract="0.98097958"
                        y3="2.31931"
                        yFract="0.15949155"
                        z3="7.28169"
                        zFract="0.33098591"/>
                  <atom elementType="Cu"
                        id="a68"
                        x3="13.688367"
                        xFract="0.94130533"
                        y3="7.58905"
                        yFract="0.52187476"
                        z3="6.54714"
                        zFract="0.29759727"/>
                  <atom elementType="Cu"
                        id="a69"
                        x3="10.8607"
                        xFract="0.74685569"
                        y3="13.841261"
                        yFract="0.95181936"
                        z3="5.46025"
                        zFract="0.24819318"/>
                  <atom elementType="Cu"
                        id="a70"
                        x3="11.3583"
                        xFract="0.78107405"
                        y3="9.72184"
                        yFract="0.66853992"
                        z3="3.3553"
                        zFract="0.15251364"/>
                  <atom elementType="Cu"
                        id="a71"
                        x3="10.2425"
                        xFract="0.70434405"
                        y3="2.91522"
                        yFract="0.20047038"
                        z3="3.36987"
                        zFract="0.15317591"/>
                  <atom elementType="Cu"
                        id="a72"
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                  <bond atomRefs2="a138 a139" order="S"/>
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                  <bond atomRefs2="a139 a140" order="S"/>
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                  <bond atomRefs2="a141 a153" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
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                  <bond atomRefs2="a142 a143" order="S"/>
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                  <bond atomRefs2="a145 a146" order="S"/>
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                  <bond atomRefs2="a148 a153" order="S"/>
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                  <bond atomRefs2="a149 a156" order="S"/>
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                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a157" order="S"/>
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                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
               </bondArray>
               <formula concise="Cu158">
                  <atomArray count="158" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10040.26800000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
