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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
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         <module dictRef="cc:environment" id="environment">
            <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="cc:subversion">
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               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
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               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-03-28T07:09:51.000</scalar>
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         <module dictRef="cc:initialization" id="initialization">
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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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                        z3="1.34281994"
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                        xFract="0.91444928"
                        y3="11.13700002"
                        yFract="0.76585596"
                        z3="1.39444998"
                        zFract="0.06338409"/>
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                        x3="13.32886904"
                        xFract="0.9165838"
                        y3="3.77345003"
                        yFract="0.25948812"
                        z3="1.35198008"
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                        xFract="0.91784017"
                        y3="7.43330006"
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                        yFract="0.01533802"
                        z3="1.26904008"
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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>
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                  <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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                        z3="1.30110992"
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                  <bond atomRefs2="a135 a136" order="S"/>
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                  <bond atomRefs2="a136 a137" order="S"/>
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                  <bond atomRefs2="a137 a138" order="S"/>
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                  <bond atomRefs2="a139 a158" order="S"/>
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                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
                  <bond atomRefs2="a142 a149" order="S"/>
                  <bond atomRefs2="a143 a160" order="S"/>
                  <bond atomRefs2="a143 a163" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a159" order="S"/>
                  <bond atomRefs2="a144 a159" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a159" order="S"/>
                  <bond atomRefs2="a145 a164" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a150 a158" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a157" order="S"/>
                  <bond atomRefs2="a151 a154" order="S"/>
                  <bond atomRefs2="a151 a155" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a156" order="S"/>
                  <bond atomRefs2="a153 a156" order="S"/>
                  <bond atomRefs2="a153 a155" 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="a159 a164" order="S"/>
                  <bond atomRefs2="a160 a163" order="S"/>
                  <bond atomRefs2="a161 a163" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
               </bondArray>
               <formula concise="CCu164O">
                  <atomArray count="1 164 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10449.554100000023</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">1814.0000</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 C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</array>
               </module>
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu C O</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>
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               <atomArray>
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                        id="a1"
                        x3="13.265009"
                        xFract="0.91219235"
                        y3="0.229781"
                        yFract="0.01580131"
                        z3="1.34282"
                        zFract="0.06103727"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.297829"
                        xFract="0.91444928"
                        y3="11.1370"
                        yFract="0.76585596"
                        z3="1.39445"
                        zFract="0.06338409"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.328869"
                        xFract="0.9165838"
                        y3="3.77345"
                        yFract="0.25948812"
                        z3="1.35198"
                        zFract="0.06145364"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="13.347139"
                        xFract="0.91784017"
                        y3="7.4333"
                        yFract="0.51116433"
                        z3="1.34426"
                        zFract="0.06110273"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.64257"
                        xFract="0.66308878"
                        y3="0.223044"
                        yFract="0.01533802"
                        z3="1.26904"
                        zFract="0.05768364"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.62236"
                        xFract="0.661699"
                        y3="11.1353"
                        yFract="0.76573906"
                        z3="1.2640"
                        zFract="0.05745455"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="9.66204"
                        xFract="0.66442767"
                        y3="3.70891"
                        yFract="0.25504991"
                        z3="1.19613"
                        zFract="0.05436955"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="9.64295"
                        xFract="0.66311491"
                        y3="7.37159"
                        yFract="0.50692073"
                        z3="1.21812"
                        zFract="0.05536909"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="11.4410"
                        xFract="0.78676107"
                        y3="12.9734"
                        yFract="0.89213933"
                        z3="1.30772"
                        zFract="0.05944182"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.5021"
                        xFract="0.79096272"
                        y3="1.97332"
                        yFract="0.13569892"
                        z3="1.29657"
                        zFract="0.058935"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="11.5412"
                        xFract="0.7936515"
                        y3="5.56502"
                        yFract="0.38268867"
                        z3="1.24168"
                        zFract="0.05644"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="11.4781"
                        xFract="0.78931232"
                        y3="9.2465"
                        yFract="0.63585231"
                        z3="1.30111"
                        zFract="0.05914136"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.533143"
                        xFract="0.03666254"
                        y3="12.9939"
                        yFract="0.89354905"
                        z3="1.40261"
                        zFract="0.063755"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.528487"
                        xFract="0.03634236"
                        y3="1.99925"
                        yFract="0.13748204"
                        z3="1.40958"
                        zFract="0.06407182"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.544487"
                        xFract="0.03744263"
                        y3="5.58303"
                        yFract="0.38392716"
                        z3="1.41576"
                        zFract="0.06435273"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.556583"
                        xFract="0.03827444"
                        y3="9.31391"
                        yFract="0.64048788"
                        z3="1.4625"
                        zFract="0.06647727"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.32104"
                        xFract="0.15961052"
                        y3="0.240377"
                        yFract="0.01652996"
                        z3="1.43349"
                        zFract="0.06515864"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.27597"
                        xFract="0.1565112"
                        y3="11.1834"
                        yFract="0.76904674"
                        z3="1.35931"
                        zFract="0.06178682"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.28362"
                        xFract="0.15703726"
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                  <bond atomRefs2="a142 a149" order="S"/>
                  <bond atomRefs2="a143 a160" order="S"/>
                  <bond atomRefs2="a143 a163" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a159" order="S"/>
                  <bond atomRefs2="a144 a159" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a159" order="S"/>
                  <bond atomRefs2="a145 a164" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a150 a158" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a157" order="S"/>
                  <bond atomRefs2="a151 a154" order="S"/>
                  <bond atomRefs2="a151 a155" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a152 a156" order="S"/>
                  <bond atomRefs2="a153 a156" order="S"/>
                  <bond atomRefs2="a153 a155" 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="a159 a164" order="S"/>
                  <bond atomRefs2="a160 a163" order="S"/>
                  <bond atomRefs2="a161 a163" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a165 a166" order="S"/>
               </bondArray>
               <formula concise="CCu164O">
                  <atomArray count="1 164 1" elementType="C Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10449.554100000023</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
