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                  <bond atomRefs2="a129 a158" order="S"/>
                  <bond atomRefs2="a130 a153" order="S"/>
                  <bond atomRefs2="a130 a146" order="S"/>
                  <bond atomRefs2="a130 a152" order="S"/>
                  <bond atomRefs2="a131 a149" order="S"/>
                  <bond atomRefs2="a131 a156" order="S"/>
                  <bond atomRefs2="a131 a155" order="S"/>
                  <bond atomRefs2="a131 a157" order="S"/>
                  <bond atomRefs2="a131 a154" order="S"/>
                  <bond atomRefs2="a132 a136" order="S"/>
                  <bond atomRefs2="a132 a144" order="S"/>
                  <bond atomRefs2="a132 a157" order="S"/>
                  <bond atomRefs2="a133 a139" order="S"/>
                  <bond atomRefs2="a133 a151" order="S"/>
                  <bond atomRefs2="a133 a138" order="S"/>
                  <bond atomRefs2="a133 a150" order="S"/>
                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a134 a150" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a135 a139" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a144" order="S"/>
                  <bond atomRefs2="a136 a142" order="S"/>
                  <bond atomRefs2="a137 a143" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
                  <bond atomRefs2="a137 a154" order="S"/>
                  <bond atomRefs2="a137 a144" order="S"/>
                  <bond atomRefs2="a137 a142" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a140 a143" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a140 a142" order="S"/>
                  <bond atomRefs2="a141 a143" order="S"/>
                  <bond atomRefs2="a141 a151" order="S"/>
                  <bond atomRefs2="a143 a154" order="S"/>
                  <bond atomRefs2="a143 a152" order="S"/>
                  <bond atomRefs2="a143 a151" order="S"/>
                  <bond atomRefs2="a144 a154" order="S"/>
                  <bond atomRefs2="a144 a157" order="S"/>
                  <bond atomRefs2="a144 a155" order="S"/>
                  <bond atomRefs2="a145 a150" order="S"/>
                  <bond atomRefs2="a145 a153" order="S"/>
                  <bond atomRefs2="a145 a162" order="S"/>
                  <bond atomRefs2="a146 a162" order="S"/>
                  <bond atomRefs2="a146 a161" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a153" order="S"/>
                  <bond atomRefs2="a146 a156" order="S"/>
                  <bond atomRefs2="a147 a162" order="S"/>
                  <bond atomRefs2="a147 a160" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a161" order="S"/>
                  <bond atomRefs2="a149 a155" order="S"/>
                  <bond atomRefs2="a149 a157" order="S"/>
                  <bond atomRefs2="a149 a158" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a153" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a152 a156" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a162" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
               </bondArray>
               <formula concise="Cu161O">
                  <atomArray count="161 1" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10246.905400000021</scalar>
               </property>
            </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">1777.0000</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="2">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.55 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">161 1</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="0.0987729"
                        xFract="0.0067923"
                        y3="11.969289"
                        yFract="0.82308982"
                        z3="4.58174"
                        zFract="0.20826091"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.631256"
                        xFract="0.04340946"
                        y3="12.2750"
                        yFract="0.84411259"
                        z3="2.17184"
                        zFract="0.09872"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.93466"
                        xFract="0.95824211"
                        y3="14.125899"
                        yFract="0.97139301"
                        z3="3.6263"
                        zFract="0.16483182"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.10407"
                        xFract="0.07592337"
                        y3="6.07553"
                        yFract="0.41779481"
                        z3="1.9314"
                        zFract="0.08779091"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.6014"
                        xFract="0.72902446"
                        y3="14.131425"
                        yFract="0.97177301"
                        z3="6.19665"
                        zFract="0.28166591"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.3485"
                        xFract="0.78040014"
                        y3="10.1292"
                        yFract="0.69655277"
                        z3="2.12981"
                        zFract="0.09680955"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="12.5504"
                        xFract="0.86305097"
                        y3="1.82731"
                        yFract="0.12565828"
                        z3="3.16649"
                        zFract="0.14393136"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.3268"
                        xFract="0.7789079"
                        y3="6.07722"
                        yFract="0.41791103"
                        z3="0.7369"
                        zFract="0.03349545"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.6576"
                        xFract="0.87042277"
                        y3="12.2145"
                        yFract="0.8399522"
                        z3="2.60686"
                        zFract="0.11849364"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.6076"
                        xFract="0.86698443"
                        y3="14.5012305"
                        yFract="0.99720336"
                        z3="1.61713"
                        zFract="0.07350591"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.561801"
                        xFract="0.03863326"
                        y3="1.60647"
                        yFract="0.11047182"
                        z3="2.79711"
                        zFract="0.12714136"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.6119"
                        xFract="0.86728013"
                        y3="8.13706"
                        yFract="0.55955966"
                        z3="1.19296"
                        zFract="0.05422545"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.18417"
                        xFract="0.08143159"
                        y3="13.7791"
                        yFract="0.94754475"
                        z3="6.00991"
                        zFract="0.27317773"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.17842"
                        xFract="0.14980299"
                        y3="1.49033"
                        yFract="0.10248524"
                        z3="4.83551"
                        zFract="0.21979591"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.78804"
                        xFract="0.12295781"
                        y3="3.80405"
                        yFract="0.26159238"
                        z3="3.0883"
                        zFract="0.14037727"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.588414"
                        xFract="0.04046335"
                        y3="8.33032"
                        yFract="0.57284953"
                        z3="0.718245"
                        zFract="0.0326475"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.53291"
                        xFract="0.38048057"
                        y3="1.50887"
                        yFract="0.10376018"
                        z3="2.50912"
                        zFract="0.11405091"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="1.83802"
                        xFract="0.12639477"
                        y3="10.6786"
                        yFract="0.73433325"
                        z3="0.539419"
                        zFract="0.02451905"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.06673"
                        xFract="0.21088924"
                        y3="1.50285"
                        yFract="0.1033462"
                        z3="2.55753"
                        zFract="0.11625136"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.92376"
                        xFract="0.20105765"
                        y3="7.8132"
                        yFract="0.53728884"
                        z3="1.25986"
                        zFract="0.05726636"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.90794"
                        xFract="0.13120295"
                        y3="13.8914"
                        yFract="0.95526726"
                        z3="3.61073"
                        zFract="0.16412409"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.63532"
                        xFract="0.31875617"
                        y3="3.58531"
                        yFract="0.24655033"
                        z3="1.5328"
                        zFract="0.06967273"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.04321"
                        xFract="0.41557227"
                        y3="5.73578"
                        yFract="0.39443129"
                        z3="1.78144"
                        zFract="0.08097455"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.16918"
                        xFract="0.28670121"
                        y3="9.90606"
                        yFract="0.68120814"
                        z3="1.67452"
                        zFract="0.07611455"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="8.81265"
                        xFract="0.60601782"
                        y3="14.066517"
                        yFract="0.9673095"
                        z3="4.29592"
                        zFract="0.19526909"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.56368"
                        xFract="0.38259652"
                        y3="11.9563"
                        yFract="0.82219661"
                        z3="2.18758"
                        zFract="0.09943545"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.29944"
                        xFract="0.63949282"
                        y3="3.77098"
                        yFract="0.25931826"
                        z3="2.35221"
                        zFract="0.10691864"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.4592"
                        xFract="0.51294539"
                        y3="7.85286"
                        yFract="0.54001613"
                        z3="2.19612"
                        zFract="0.09982364"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.0805"
                        xFract="0.69320382"
                        y3="12.1321"
                        yFract="0.83428581"
                        z3="3.1220"
                        zFract="0.14190909"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.3354"
                        xFract="0.77949929"
                        y3="14.224018"
                        yFract="0.97814034"
                        z3="3.72231"
                        zFract="0.16919591"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.5175"
                        xFract="0.72325492"
                        y3="5.89923"
                        yFract="0.40567123"
                        z3="2.9787"
                        zFract="0.13539545"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="10.0363"
                        xFract="0.69016433"
                        y3="8.00698"
                        yFract="0.55061447"
                        z3="1.68662"
                        zFract="0.07666455"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.643535"
                        xFract="0.04425385"
                        y3="9.1262"
                        yFract="0.62757966"
                        z3="7.19414"
                        zFract="0.32700636"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="14.23657"
                        xFract="0.9790035"
                        y3="1.62696"
                        yFract="0.11188085"
                        z3="5.08996"
                        zFract="0.23136182"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.308492"
                        xFract="0.98394935"
                        y3="5.86671"
                        yFract="0.40343493"
                        z3="6.66393"
                        zFract="0.30290591"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.890723"
                        xFract="0.9552207"
                        y3="10.2618"
                        yFract="0.70567125"
                        z3="1.56777"
                        zFract="0.07126227"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="12.0066"
                        xFract="0.82565558"
                        y3="12.1398"
                        yFract="0.83481532"
                        z3="5.00863"
                        zFract="0.227665"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="13.2158"
                        xFract="0.9088084"
                        y3="14.038029"
                        yFract="0.96535047"
                        z3="6.01916"
                        zFract="0.27359818"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.8013"
                        xFract="0.81153775"
                        y3="3.90367"
                        yFract="0.26844293"
                        z3="1.89999"
                        zFract="0.08636318"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.8109"
                        xFract="0.81219791"
                        y3="8.01539"
                        yFract="0.5511928"
                        z3="3.54965"
                        zFract="0.16134773"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.2376"
                        xFract="0.84154071"
                        y3="14.255114"
                        yFract="0.98027871"
                        z3="8.24534"
                        zFract="0.37478818"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.1892"
                        xFract="0.90697921"
                        y3="10.0783"
                        yFract="0.69305254"
                        z3="3.95669"
                        zFract="0.17984955"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="13.8557"
                        xFract="0.95281228"
                        y3="3.84467"
                        yFract="0.26438569"
                        z3="3.50296"
                        zFract="0.15922545"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="13.1402"
                        xFract="0.90360963"
                        y3="5.97524"
                        yFract="0.41089819"
                        z3="2.39732"
                        zFract="0.10896909"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="3.67669"
                        xFract="0.25283424"
                        y3="13.711991"
                        yFract="0.94292987"
                        z3="5.73533"
                        zFract="0.26069682"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="3.06447"
                        xFract="0.21073383"
                        y3="11.8583"
                        yFract="0.81545746"
                        z3="2.69255"
                        zFract="0.12238864"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="0.978648"
                        xFract="0.0672985"
                        y3="3.71757"
                        yFract="0.25564543"
                        z3="5.59903"
                        zFract="0.25450136"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.453448"
                        xFract="0.03118217"
                        y3="5.89517"
                        yFract="0.40539203"
                        z3="4.2979"
                        zFract="0.19535909"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="6.2730"
                        xFract="0.4313742"
                        y3="13.8707"
                        yFract="0.95384379"
                        z3="5.0633"
                        zFract="0.23015"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="4.71098"
                        xFract="0.32395906"
                        y3="1.26205"
                        yFract="0.08678715"
                        z3="5.0023"
                        zFract="0.22737727"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="3.54578"
                        xFract="0.24383198"
                        y3="5.60165"
                        yFract="0.3852076"
                        z3="2.39158"
                        zFract="0.10870818"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="1.6615"
                        xFract="0.11425605"
                        y3="9.76579"
                        yFract="0.67156222"
                        z3="2.61854"
                        zFract="0.11902455"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="7.23802"
                        xFract="0.49773554"
                        y3="1.47753"
                        yFract="0.10160502"
                        z3="4.29757"
                        zFract="0.19534409"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="4.40048"
                        xFract="0.30260697"
                        y3="13.9341"
                        yFract="0.9582036"
                        z3="3.26455"
                        zFract="0.14838864"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="6.76404"
                        xFract="0.46514145"
                        y3="3.61098"
                        yFract="0.24831557"
                        z3="2.91955"
                        zFract="0.13270682"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="4.92097"
                        xFract="0.33839941"
                        y3="7.7137"
                        yFract="0.53044654"
                        z3="2.80783"
                        zFract="0.12762864"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="6.90716"
                        xFract="0.47498336"
                        y3="14.0186"
                        yFract="0.9640144"
                        z3="2.64652"
                        zFract="0.12029636"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="8.10509"
                        xFract="0.55736118"
                        y3="1.58594"
                        yFract="0.10906003"
                        z3="2.01782"
                        zFract="0.09171909"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="8.00103"
                        xFract="0.55020531"
                        y3="5.72874"
                        yFract="0.39394717"
                        z3="3.41017"
                        zFract="0.15500773"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="6.22612"
                        xFract="0.42815041"
                        y3="9.81213"
                        yFract="0.67474888"
                        z3="3.24556"
                        zFract="0.14752545"/>
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
