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                  <scalar dataType="xsd:string">vasp</scalar>
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a149 a156" order="S"/>
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                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a150 a159" order="S"/>
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                  <bond atomRefs2="a151 a159" order="S"/>
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                  <bond atomRefs2="a157 a159" order="S"/>
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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="a128 a130" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
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                  <bond atomRefs2="a134 a135" order="S"/>
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                  <bond atomRefs2="a135 a146" order="S"/>
                  <bond atomRefs2="a135 a145" order="S"/>
                  <bond atomRefs2="a136 a141" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a139" order="S"/>
                  <bond atomRefs2="a136 a140" order="S"/>
                  <bond atomRefs2="a137 a141" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a161" order="S"/>
                  <bond atomRefs2="a142 a164" order="S"/>
                  <bond atomRefs2="a143 a160" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a147 a157" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a157" order="S"/>
                  <bond atomRefs2="a149 a156" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a159" order="S"/>
                  <bond atomRefs2="a149 a158" order="S"/>
                  <bond atomRefs2="a149 a152" order="S"/>
                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a150 a159" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a159" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a158" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a158" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a160 a163" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a161 a165" order="S"/>
                  <bond atomRefs2="a162 a166" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a163 a167" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu159O2">
                  <atomArray count="3 3 159 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10171.844900000024</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">1776.0000</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="12.836169"
                        xFract="0.88270239"
                        y3="1.58248"
                        yFract="0.1088221"
                        z3="2.8226"
                        zFract="0.1283"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="12.802879"
                        xFract="0.88041314"
                        y3="13.8000"
                        yFract="0.94898197"
                        z3="3.83071"
                        zFract="0.17412318"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="14.469729"
                        xFract="0.9950371"
                        y3="5.72591"
                        yFract="0.39375256"
                        z3="2.2874"
                        zFract="0.10397273"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.197165"
                        xFract="0.97629374"
                        y3="8.21484"
                        yFract="0.56490834"
                        z3="1.74858"
                        zFract="0.07948091"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.7205"
                        xFract="0.73721458"
                        y3="0.130334"
                        yFract="0.00896265"
                        z3="2.72348"
                        zFract="0.12379455"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.77553"
                        xFract="0.67223201"
                        y3="13.6770"
                        yFract="0.94052366"
                        z3="0.700088"
                        zFract="0.03182218"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.5989"
                        xFract="0.72885254"
                        y3="2.49388"
                        yFract="0.17149617"
                        z3="1.91655"
                        zFract="0.08711591"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="10.3746"
                        xFract="0.71342814"
                        y3="4.93892"
                        yFract="0.33963377"
                        z3="1.30767"
                        zFract="0.05943955"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.0800"
                        xFract="0.83070306"
                        y3="12.9348"
                        yFract="0.88948493"
                        z3="1.59821"
                        zFract="0.07264591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.294701"
                        xFract="0.02026565"
                        y3="3.13175"
                        yFract="0.21536046"
                        z3="2.75907"
                        zFract="0.12541227"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.5756"
                        xFract="0.86478389"
                        y3="4.07309"
                        yFract="0.2800934"
                        z3="2.11745"
                        zFract="0.09624773"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="12.0183"
                        xFract="0.82646015"
                        y3="9.04555"
                        yFract="0.62203361"
                        z3="0.856483"
                        zFract="0.03893105"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.525651"
                        xFract="0.03614734"
                        y3="0.522401"
                        yFract="0.03592385"
                        z3="3.54992"
                        zFract="0.16136"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.664577"
                        xFract="0.04570084"
                        y3="2.59795"
                        yFract="0.17865273"
                        z3="5.14636"
                        zFract="0.23392545"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.6035"
                        xFract="0.11026758"
                        y3="7.0453"
                        yFract="0.4844828"
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                  <bond atomRefs2="a133 a134" order="S"/>
                  <bond atomRefs2="a133 a146" order="S"/>
                  <bond atomRefs2="a134 a135" order="S"/>
                  <bond atomRefs2="a134 a140" order="S"/>
                  <bond atomRefs2="a135 a145" order="S"/>
                  <bond atomRefs2="a135 a146" order="S"/>
                  <bond atomRefs2="a136 a139" order="S"/>
                  <bond atomRefs2="a136 a137" order="S"/>
                  <bond atomRefs2="a136 a140" order="S"/>
                  <bond atomRefs2="a136 a141" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
                  <bond atomRefs2="a137 a141" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a147 a157" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a148 a157" order="S"/>
                  <bond atomRefs2="a149 a156" order="S"/>
                  <bond atomRefs2="a149 a159" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a158" order="S"/>
                  <bond atomRefs2="a149 a152" order="S"/>
                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a150 a159" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a159" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a153 a158" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a154 a158" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a157 a159" order="S"/>
                  <bond atomRefs2="a160 a163" order="S"/>
                  <bond atomRefs2="a161 a165" order="S"/>
                  <bond atomRefs2="a161 a164" order="S"/>
                  <bond atomRefs2="a162 a166" order="S"/>
                  <bond atomRefs2="a162 a163" order="S"/>
                  <bond atomRefs2="a162 a164" order="S"/>
                  <bond atomRefs2="a163 a167" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu159O2">
                  <atomArray count="3 3 159 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10171.844900000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
