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                  <bond atomRefs2="a63 a64" order="S"/>
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                  <bond atomRefs2="a67 a85" order="S"/>
                  <bond atomRefs2="a67 a82" order="S"/>
                  <bond atomRefs2="a67 a88" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a68 a87" order="S"/>
                  <bond atomRefs2="a68 a72" order="S"/>
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                  <bond atomRefs2="a68 a71" order="S"/>
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                  <bond atomRefs2="a69 a70" order="S"/>
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                  <bond atomRefs2="a69 a84" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a90" order="S"/>
                  <bond atomRefs2="a70 a90" order="S"/>
                  <bond atomRefs2="a71 a86" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a71 a88" order="S"/>
                  <bond atomRefs2="a72 a75" order="S"/>
                  <bond atomRefs2="a72 a90" order="S"/>
                  <bond atomRefs2="a72 a87" order="S"/>
                  <bond atomRefs2="a72 a89" order="S"/>
                  <bond atomRefs2="a73 a88" order="S"/>
                  <bond atomRefs2="a74 a89" order="S"/>
                  <bond atomRefs2="a74 a88" order="S"/>
                  <bond atomRefs2="a75 a90" order="S"/>
                  <bond atomRefs2="a75 a89" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a77 a81" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a79 a84" order="S"/>
                  <bond atomRefs2="a80 a94" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a82 a86" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a83 a87" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a83 a93" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a86 a89" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
                  <bond atomRefs2="a92 a94" order="S"/>
               </bondArray>
               <formula concise="C2Cu90O2">
                  <atomArray count="2 90 2" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5775.160200000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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">1010.0000</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|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.55 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">90 2 2</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">10.9064242938</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.9064242938</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.81773738"
                        xFract="0.16666667"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.81773738"
                        xFract="0.16666667"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.81773738"
                        xFract="0.16666667"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="3.63547476"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.63547476"
                        xFract="0.33333333"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.63547476"
                        xFract="0.33333333"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="5.45321215"
                        xFract="0.5000"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.45321215"
                        xFract="0.5000"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="5.45321215"
                        xFract="0.5000"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="7.27094953"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.27094953"
                        xFract="0.66666667"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.27094953"
                        xFract="0.66666667"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="9.08868691"
                        xFract="0.83333333"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="9.08868691"
                        xFract="0.83333333"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.08868691"
                        xFract="0.83333333"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="1.81773738"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.81773738"
                        xFract="0.16666667"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="1.81773738"
                        xFract="0.16666667"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.63547476"
                        xFract="0.33333333"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.63547476"
                        xFract="0.33333333"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.63547476"
                        xFract="0.33333333"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="5.45321215"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="5.45321215"
                        xFract="0.5000"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.45321215"
                        xFract="0.5000"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.27094953"
                        xFract="0.66666667"
                        y3="1.81773738"
                        yFract="0.16666667"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="7.27094953"
                        xFract="0.66666667"
                        y3="5.45321215"
                        yFract="0.5000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.27094953"
                        xFract="0.66666667"
                        y3="9.08868691"
                        yFract="0.83333333"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.08868691"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="9.08868691"
                        xFract="0.83333333"
                        y3="3.63547476"
                        yFract="0.33333333"
                        z3="1.81773738"
                        zFract="0.09088687"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="9.08868691"
                        xFract="0.83333333"
                        y3="7.27094953"
                        yFract="0.66666667"
                        z3="1.81773738"
                        zFract="0.09088687"/>
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         </module>
      </module>
   </module>
</module>
