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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
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               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
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               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-04-29T12:57:59.000</scalar>
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                  <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>
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                        yFract="0.66770028"
                        z3="2.5401101"
                        zFract="0.11545955"/>
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                  <bond atomRefs2="a145 a155" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
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                  <bond atomRefs2="a148 a161" order="S"/>
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                  <bond atomRefs2="a149 a155" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a154" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
                  <bond atomRefs2="a152 a156" order="S"/>
                  <bond atomRefs2="a152 a159" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a162" order="S"/>
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                  <bond atomRefs2="a158 a161" order="S"/>
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                  <bond atomRefs2="a159 a161" order="S"/>
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                  <bond atomRefs2="a163 a166" order="S"/>
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                  <bond atomRefs2="a164 a165" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10298.936900000024</scalar>
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                  <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>
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                  <bond atomRefs2="a120 a127" order="S"/>
                  <bond atomRefs2="a120 a128" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
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                  <bond atomRefs2="a137 a140" order="S"/>
                  <bond atomRefs2="a137 a160" order="S"/>
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                  <bond atomRefs2="a137 a161" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
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                  <bond atomRefs2="a138 a141" order="S"/>
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                  <bond atomRefs2="a140 a152" order="S"/>
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                  <bond atomRefs2="a141 a143" order="S"/>
                  <bond atomRefs2="a141 a157" order="S"/>
                  <bond atomRefs2="a141 a158" order="S"/>
                  <bond atomRefs2="a141 a154" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a141 a161" order="S"/>
                  <bond atomRefs2="a142 a157" order="S"/>
                  <bond atomRefs2="a142 a158" order="S"/>
                  <bond atomRefs2="a142 a145" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a143 a149" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a147" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a153" order="S"/>
                  <bond atomRefs2="a145 a157" order="S"/>
                  <bond atomRefs2="a145 a155" order="S"/>
                  <bond atomRefs2="a145 a149" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a148 a154" order="S"/>
                  <bond atomRefs2="a148 a161" order="S"/>
                  <bond atomRefs2="a149 a157" order="S"/>
                  <bond atomRefs2="a149 a155" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a154" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
                  <bond atomRefs2="a152 a159" order="S"/>
                  <bond atomRefs2="a152 a156" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a162" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a154 a161" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a161" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a159 a161" order="S"/>
                  <bond atomRefs2="a162 a165" order="S"/>
                  <bond atomRefs2="a163 a167" order="S"/>
                  <bond atomRefs2="a163 a166" order="S"/>
                  <bond atomRefs2="a164 a168" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a165 a169" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu161O2">
                  <atomArray count="3 3 161 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10298.936900000024</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">1798.0000</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="4">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu O C H</array>
               </module>
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu O C H</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="13.160939"
                        xFract="0.90503579"
                        y3="13.535009"
                        yFract="0.93075939"
                        z3="1.78521"
                        zFract="0.08114591"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.214999"
                        xFract="0.90875332"
                        y3="9.70963"
                        yFract="0.66770028"
                        z3="2.54011"
                        zFract="0.11545955"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.606783"
                        xFract="0.04172653"
                        y3="3.69866"
                        yFract="0.25434505"
                        z3="1.73238"
                        zFract="0.07874455"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.8148"
                        xFract="0.12479801"
                        y3="5.92614"
                        yFract="0.40752174"
                        z3="1.18109"
                        zFract="0.05368591"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.4919"
                        xFract="0.7902613"
                        y3="0.745086"
                        yFract="0.05123719"
                        z3="1.51342"
                        zFract="0.06879182"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.38547"
                        xFract="0.64540883"
                        y3="11.3710"
                        yFract="0.78194739"
                        z3="0.668435"
                        zFract="0.03038341"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.0770"
                        xFract="0.76172995"
                        y3="3.12121"
                        yFract="0.21463565"
                        z3="1.52262"
                        zFract="0.06921"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.5254"
                        xFract="0.8613318"
                        y3="7.58567"
                        yFract="0.52164232"
                        z3="1.23094"
                        zFract="0.05595182"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="11.4408"
                        xFract="0.78674732"
                        y3="11.7347"
                        yFract="0.80695788"
                        z3="2.23923"
                        zFract="0.10178318"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.0328"
                        xFract="0.89622408"
                        y3="3.79454"
                        yFract="0.26093841"
                        z3="3.1034"
                        zFract="0.14106364"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.9582"
                        xFract="0.89109407"
                        y3="4.3746"
                        yFract="0.30082729"
                        z3="0.695217"
                        zFract="0.03160077"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.491001"
                        xFract="0.03376457"
                        y3="8.25229"
                        yFract="0.56748366"
                        z3="1.18551"
                        zFract="0.05388682"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.251935"
                        xFract="0.01732477"
                        y3="11.5711"
                        yFract="0.79570763"
                        z3="1.91398"
                        zFract="0.08699909"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.07297"
                        xFract="0.14255153"
                        y3="1.71277"
                        yFract="0.11778173"
                        z3="2.33212"
                        zFract="0.10600545"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.67594"
                        xFract="0.25278267"
                        y3="4.6983"
                        yFract="0.3230871"
                        z3="0.132774"
                        zFract="0.00603518"/>
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                  <bond atomRefs2="a141 a144" order="S"/>
                  <bond atomRefs2="a141 a149" order="S"/>
                  <bond atomRefs2="a141 a157" order="S"/>
                  <bond atomRefs2="a141 a158" order="S"/>
                  <bond atomRefs2="a141 a154" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a141 a161" order="S"/>
                  <bond atomRefs2="a142 a157" order="S"/>
                  <bond atomRefs2="a142 a158" order="S"/>
                  <bond atomRefs2="a142 a145" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a147" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a143 a149" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a153" order="S"/>
                  <bond atomRefs2="a145 a157" order="S"/>
                  <bond atomRefs2="a145 a155" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a149" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a148 a154" order="S"/>
                  <bond atomRefs2="a148 a161" order="S"/>
                  <bond atomRefs2="a149 a157" order="S"/>
                  <bond atomRefs2="a149 a155" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a154" order="S"/>
                  <bond atomRefs2="a150 a155" order="S"/>
                  <bond atomRefs2="a152 a156" order="S"/>
                  <bond atomRefs2="a152 a159" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a162" order="S"/>
                  <bond atomRefs2="a154 a157" order="S"/>
                  <bond atomRefs2="a154 a161" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a161" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a159 a161" order="S"/>
                  <bond atomRefs2="a162 a165" order="S"/>
                  <bond atomRefs2="a163 a166" order="S"/>
                  <bond atomRefs2="a163 a167" order="S"/>
                  <bond atomRefs2="a164 a166" order="S"/>
                  <bond atomRefs2="a164 a168" order="S"/>
                  <bond atomRefs2="a164 a165" order="S"/>
                  <bond atomRefs2="a165 a169" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu161O2">
                  <atomArray count="3 3 161 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10298.936900000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
