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<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:l="http://www.iochem-bd.org/dictionary/lammps/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="lammps.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string" id="copy.0">LAMMPS</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.1">29 Sep 2021 - Update 3</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.912735</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">12.912735</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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               <bondArray/>
               <formula concise="Cu108O54">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7726.935600000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;7;8;9;10;13;14;15;16;19;20;21;22;25;26;27;28;31;32;33;34;37;38;39;40;43;44;45;46;49;50;51;52;55;56;57;58;61;62;63;64;67;68;69;70;73;74;75;76;79;80;81;82;85;86;87;88;91;92;93;94;97;98;99;100;103;104;105;106;109;110;111;112;115;116;117;118;121;122;123;124;127;128;129;130;133;134;135;136;139;140;141;142;145;146;147;148;151;152;153;154;157;158;159;160;5;6;11;12;17;18;23;24;29;30;35;36;41;42;47;48;53;54;59;60;65;66;71;72;77;78;83;84;89;90;95;96;101;102;107;108;113;114;119;120;125;126;131;132;137;138;143;144;149;150;155;156;161;162/rA:162CuCuCuCuO4O0CuCuCuCuO4O1CuCuCuCuO4O1CuCuCuCuO4O1CuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4O1CuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4O1CuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4O4CuCuCuCuO4O4CuCuCuCuO4OCuCuCuCuO4O4CuCuCuCuO4O4CuCuCuCuO4O1CuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4O4CuCuCuCuO4O4CuCuCuCuO4OCuCuCuCuO4O4CuCuCuCuO4O4/rB:;;;s1s2s3s4;;;;;;s7s8s9s10;s1;;;;;s13s14s15s16;s7;;;;;s19s20s21s22;s3;;;;;s25s26s27s28;s9s19;;;;;s31s32s33s34;s15s25;;;;;s37s38s39s40;s21;;;;;s43s44s45s46;s27s37;;;;;s49s50s51s52;s33s43;;;;;s55s56s57s58;s2;;;;;s61s62s63s64;s8s55;;;;;s67s68s69s70;s14s61;;;;;s73s74s75s76;s20s57;;;;;s79s80s81s82;s4s26s63s73;;;;;s85s86s87s88;s10s32s69s79;;;;;s91s92s93s94;s38s75;;;;;s97s98s99s100;s22s44s81s91;;;;;s103s104s105s106;s28s50s87s97;;;;;s109s110s111s112;s56;;;;;s115s116s117s118;s62s109;;;;;s121s122s123s124;s68s115;;;;;s127s128s129s130;s74s111;;;;;s133s134s135s136;s58s80s117s127;;;;;s139s140s141s142;s64s86s123s133;;;;;s145s146s147s148;s92s129;;;;;s151s152s153s154;s76s98s135s145;;;;;s157s158s159s160;s82s104s141s151;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="box" id="box">
                  <scalar dataType="xsd:double" dictRef="l:xlo">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="l:xhi">12.912735</scalar>
                  <scalar dataType="xsd:double" dictRef="l:ylo">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="l:yhi">12.912735</scalar>
                  <scalar dataType="xsd:double" dictRef="l:zlo">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="l:zhi">12.912735</scalar>
               </module>
               <module cmlx:templateRef="tilt" id="tilt">
                  <scalar dataType="xsd:double" dictRef="l:xyTilt">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="l:xzTilt">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="l:yzTilt">0.000000</scalar>
               </module>
               <module cmlx:templateRef="masses" id="masses">
                  <list cmlx:templateRef="atomType">
                     <list>
                        <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:atomicmass">15.9994</scalar>
                        <scalar dictRef="cc:atomType">O</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:atomicmass">63.546</scalar>
                        <scalar dictRef="cc:atomType">Cu</scalar>
                     </list>
                  </list>
                  <map id="atomTypeLabels">
                     <link from="1" to="O"/>
                     <link from="2" to="Cu"/>
                  </map>
               </module>
               <module cmlx:templateRef="atoms" id="atoms">
                  <list dictRef="l:axis">
                     <array dictRef="cc:lattice">12.912735 0 0</array>
                     <array dictRef="cc:lattice">0 12.912735 0</array>
                     <array dictRef="cc:lattice">0 0 12.912735</array>
                  </list>
               </module>
               <module cmlx:templateRef="input" id="input">
                  <parameterList>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">variable</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">Htemperature equal 1600</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">variable</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">Ltemperature equal 1600</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">variable</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">pressure equal 1.0</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">variable</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">N_steps equal 666666</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">variable</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">seed equal 18</scalar>
                     </parameter>
                     <parameter/>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">units</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">metal</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">box</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">tilt large</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">boundary</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">p p p</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">atom_style</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">atomic</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">read_data</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">structure.lammps</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">pair_style</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">nnp dir ../../../../../../n2p2/HDNNP_1 showew yes resetew yes maxew 750000000 showewsum 10000 cflength 1.889726124626 cfenergy 0.036749322175655 emap "1:O,2:Cu"</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">pair_coeff</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">* * 6.350126530836</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">timestep</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">0.003</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">restart</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">333333 1000.restart</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">fix</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">int all nvt temp ${Htemperature} ${Htemperature} 0.1 fixedpoint 0.0 0.0 0.0</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">thermo</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">1</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">variable</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">thermo equal 0</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">thermo_style</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">custom v_thermo step time temp epair etotal fmax fnorm press</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">thermo_modify</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">format line "thermo %8d %10.1f %8.1f %15.3f %15.3f %9.3f %9.3f %9.1f"</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">dump</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">mini  all custom 10 mini.lammpstrj id element xu yu zu</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">dump_modify</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">mini pbc yes sort id element  O Cu</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">velocity</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">all create ${Htemperature} ${seed}</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">minimize</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">1.0e-6 1.0e-6 1000 10000</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">undump</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">mini</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">thermo</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">1000</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">dump</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">int  all custom 100 structure.lammpstrj id element xu yu zu</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">dump_modify</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">int pbc yes sort id element  O Cu</scalar>
                     </parameter>
                     <parameter>
                        <scalar dataType="xsd:string" dictRef="x:label">run</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">${N_steps}</scalar>
                     </parameter>
                  </parameterList>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:walltime">
                  <scalar dataType="xsd:string">0:34:07</scalar>
               </property>
               <property dictRef="cc:walltime">
                  <scalar dataType="xsd:integer" id="walltime" units="si:s">2047</scalar>
               </property>
               <property dictRef="l:nsperday">
                  <scalar dataType="xsd:double">84.406</scalar>
               </property>
               <property dictRef="l:hourperns">
                  <scalar dataType="xsd:double">0.284</scalar>
               </property>
               <property dictRef="l:timestepperns">
                  <scalar dataType="xsd:double">325.639</scalar>
               </property>
               <property dictRef="l:cpuusage">
                  <scalar dataType="xsd:double">99.7</scalar>
               </property>
               <property dictRef="mpi">
                  <list cmlx:templateRef="timing">
                     <array dataType="xsd:string" dictRef="l:section" size="2">Pair Other</array>
                     <array dataType="xsd:double" dictRef="l:mintime" size="1">0.002568</array>
                     <array dataType="xsd:double" dictRef="l:avgtime" size="2">0.0053693 0.005696</array>
                     <array dataType="xsd:double" dictRef="l:maxtime" size="1">0.008235</array>
                     <array dataType="xsd:double" dictRef="l:varavg" size="1">2.6</array>
                     <array dataType="xsd:double" dictRef="l:totalpercent" size="2">36.79 39.03</array>
                  </list>
               </property>
            </propertyList>
            <molecule id="finalization">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.912735</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.912735</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">12.912735</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="1.076061"
                        xFract="0.08333331"
                        y3="1.076061"
                        yFract="0.08333331"
                        z3="3.228184"
                        zFract="0.25000002"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="1.076061"
                        yFract="0.08333331"
                        z3="1.076061"
                        zFract="0.08333331"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="3.228184"
                        yFract="0.25000002"
                        z3="1.076061"
                        zFract="0.08333331"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="3.228184"
                        yFract="0.25000002"
                        z3="3.228184"
                        zFract="0.25000002"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.152122"
                        xFract="0.16666663"
                        y3="2.152122"
                        yFract="0.16666663"
                        z3="2.152122"
                        zFract="0.16666663"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="1.076061"
                        yFract="0.08333331"
                        z3="7.532428"
                        zFract="0.58333328"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="1.076061"
                        yFract="0.08333331"
                        z3="5.380306"
                        zFract="0.41666665"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="3.228184"
                        yFract="0.25000002"
                        z3="5.380306"
                        zFract="0.41666665"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="3.228184"
                        yFract="0.25000002"
                        z3="7.532428"
                        zFract="0.58333328"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.152122"
                        xFract="0.16666663"
                        y3="2.152122"
                        yFract="0.16666663"
                        z3="6.456367"
                        zFract="0.49999996"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.304245"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="1.076061"
                        yFract="0.08333331"
                        z3="11.836673"
                        zFract="0.91666661"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="1.076061"
                        yFract="0.08333331"
                        z3="9.684551"
                        zFract="0.74999998"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="3.228184"
                        yFract="0.25000002"
                        z3="9.684551"
                        zFract="0.74999998"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="3.228184"
                        yFract="0.25000002"
                        z3="11.836673"
                        zFract="0.91666661"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.152122"
                        xFract="0.16666663"
                        y3="2.152122"
                        yFract="0.16666663"
                        z3="10.760612"
                        zFract="0.83333329"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.60849"
                        zFract="0.66666667"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="5.380306"
                        yFract="0.41666665"
                        z3="3.228184"
                        zFract="0.25000002"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="5.380306"
                        yFract="0.41666665"
                        z3="1.076061"
                        zFract="0.08333331"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="7.532428"
                        yFract="0.58333328"
                        z3="1.076061"
                        zFract="0.08333331"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="7.532428"
                        yFract="0.58333328"
                        z3="3.228184"
                        zFract="0.25000002"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.152122"
                        xFract="0.16666663"
                        y3="6.456367"
                        yFract="0.49999996"
                        z3="2.152122"
                        zFract="0.16666663"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.304245"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="5.380306"
                        yFract="0.41666665"
                        z3="7.532428"
                        zFract="0.58333328"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="5.380306"
                        yFract="0.41666665"
                        z3="5.380306"
                        zFract="0.41666665"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="7.532428"
                        yFract="0.58333328"
                        z3="5.380306"
                        zFract="0.41666665"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="7.532428"
                        yFract="0.58333328"
                        z3="7.532428"
                        zFract="0.58333328"/>
                  <atom elementType="O"
                        id="a29"
                        x3="2.152122"
                        xFract="0.16666663"
                        y3="6.456367"
                        yFract="0.49999996"
                        z3="6.456367"
                        zFract="0.49999996"/>
                  <atom elementType="O"
                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.304245"
                        yFract="0.33333333"
                        z3="4.304245"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="5.380306"
                        yFract="0.41666665"
                        z3="11.836673"
                        zFract="0.91666661"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="5.380306"
                        yFract="0.41666665"
                        z3="9.684551"
                        zFract="0.74999998"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="7.532428"
                        yFract="0.58333328"
                        z3="9.684551"
                        zFract="0.74999998"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="7.532428"
                        yFract="0.58333328"
                        z3="11.836673"
                        zFract="0.91666661"/>
                  <atom elementType="O"
                        id="a35"
                        x3="2.152122"
                        xFract="0.16666663"
                        y3="6.456367"
                        yFract="0.49999996"
                        z3="10.760612"
                        zFract="0.83333329"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.304245"
                        yFract="0.33333333"
                        z3="8.60849"
                        zFract="0.66666667"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="9.684551"
                        yFract="0.74999998"
                        z3="3.228184"
                        zFract="0.25000002"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="9.684551"
                        yFract="0.74999998"
                        z3="1.076061"
                        zFract="0.08333331"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="1.076061"
                        xFract="0.08333331"
                        y3="11.836673"
                        yFract="0.91666661"
                        z3="1.076061"
                        zFract="0.08333331"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="3.228184"
                        xFract="0.25000002"
                        y3="11.836673"
                        yFract="0.91666661"
                        z3="3.228184"
                        zFract="0.25000002"/>
                  <atom elementType="O"
                        id="a41"
                        x3="2.152122"
                        xFract="0.16666663"
                        y3="10.760612"
                        yFract="0.83333329"
                        z3="2.152122"
                        zFract="0.16666663"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.60849"
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                        y3="5.380306"
                        yFract="0.41666665"
                        z3="7.532428"
                        zFract="0.58333328"/>
                  <atom elementType="Cu"
                        id="a134"
                        x3="11.836673"
                        xFract="0.91666661"
                        y3="5.380306"
                        yFract="0.41666665"
                        z3="5.380306"
                        zFract="0.41666665"/>
                  <atom elementType="Cu"
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                        x3="9.684551"
                        xFract="0.74999998"
                        y3="7.532428"
                        yFract="0.58333328"
                        z3="5.380306"
                        zFract="0.41666665"/>
                  <atom elementType="Cu"
                        id="a136"
                        x3="11.836673"
                        xFract="0.91666661"
                        y3="7.532428"
                        yFract="0.58333328"
                        z3="7.532428"
                        zFract="0.58333328"/>
                  <atom elementType="O"
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                        xFract="0.83333329"
                        y3="6.456367"
                        yFract="0.49999996"
                        z3="6.456367"
                        zFract="0.49999996"/>
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                        xFract="0.66666667"
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                        zFract="0.33333333"/>
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                        yFract="0.58333328"
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                        zFract="0.74999998"/>
                  <atom elementType="Cu"
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                        yFract="0.58333328"
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                        xFract="0.83333329"
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                        yFract="0.49999996"
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                        xFract="0.66666667"
                        y3="4.304245"
                        yFract="0.33333333"
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                        id="a148"
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                        yFract="0.91666661"
                        z3="3.228184"
                        zFract="0.25000002"/>
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                        id="a149"
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                        zFract="0.0000"/>
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                        yFract="0.74999998"
                        z3="5.380306"
                        zFract="0.41666665"/>
                  <atom elementType="Cu"
                        id="a153"
                        x3="9.684551"
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                        y3="11.836673"
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                        z3="5.380306"
                        zFract="0.41666665"/>
                  <atom elementType="Cu"
                        id="a154"
                        x3="11.836673"
                        xFract="0.91666661"
                        y3="11.836673"
                        yFract="0.91666661"
                        z3="7.532428"
                        zFract="0.58333328"/>
                  <atom elementType="O"
                        id="a155"
                        x3="10.760612"
                        xFract="0.83333329"
                        y3="10.760612"
                        yFract="0.83333329"
                        z3="6.456367"
                        zFract="0.49999996"/>
                  <atom elementType="O"
                        id="a156"
                        x3="8.60849"
                        xFract="0.66666667"
                        y3="8.60849"
                        yFract="0.66666667"
                        z3="4.304245"
                        zFract="0.33333333"/>
                  <atom elementType="Cu"
                        id="a157"
                        x3="9.684551"
                        xFract="0.74999998"
                        y3="9.684551"
                        yFract="0.74999998"
                        z3="11.836673"
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                  <atom elementType="Cu"
                        id="a158"
                        x3="11.836673"
                        xFract="0.91666661"
                        y3="9.684551"
                        yFract="0.74999998"
                        z3="9.684551"
                        zFract="0.74999998"/>
                  <atom elementType="Cu"
                        id="a159"
                        x3="9.684551"
                        xFract="0.74999998"
                        y3="11.836673"
                        yFract="0.91666661"
                        z3="9.684551"
                        zFract="0.74999998"/>
                  <atom elementType="Cu"
                        id="a160"
                        x3="11.836673"
                        xFract="0.91666661"
                        y3="11.836673"
                        yFract="0.91666661"
                        z3="11.836673"
                        zFract="0.91666661"/>
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                        id="a161"
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                        xFract="0.83333329"
                        y3="10.760612"
                        yFract="0.83333329"
                        z3="10.760612"
                        zFract="0.83333329"/>
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                        id="a162"
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                        xFract="0.66666667"
                        y3="8.60849"
                        yFract="0.66666667"
                        z3="8.60849"
                        zFract="0.66666667"/>
               </atomArray>
               <bondArray/>
               <formula concise="Cu108O54">
                  <atomArray count="108 54" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7726.935600000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/108Cu.54O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;7;8;9;10;13;14;15;16;19;20;21;22;25;26;27;28;31;32;33;34;37;38;39;40;43;44;45;46;49;50;51;52;55;56;57;58;61;62;63;64;67;68;69;70;73;74;75;76;79;80;81;82;85;86;87;88;91;92;93;94;97;98;99;100;103;104;105;106;109;110;111;112;115;116;117;118;121;122;123;124;127;128;129;130;133;134;135;136;139;140;141;142;145;146;147;148;151;152;153;154;157;158;159;160;5;6;11;12;17;18;23;24;29;30;35;36;41;42;47;48;53;54;59;60;65;66;71;72;77;78;83;84;89;90;95;96;101;102;107;108;113;114;119;120;125;126;131;132;137;138;143;144;149;150;155;156;161;162/rA:162CuCuCuCuO4O0CuCuCuCuO4O1CuCuCuCuO4O1CuCuCuCuO4O1CuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4O1CuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4O1CuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4O4CuCuCuCuO4O4CuCuCuCuO4OCuCuCuCuO4O4CuCuCuCuO4O4CuCuCuCuO4O1CuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4OCuCuCuCuO4O4CuCuCuCuO4O4CuCuCuCuO4OCuCuCuCuO4O4CuCuCuCuO4O4/rB:;;;s1s2s3s4;;;;;;s7s8s9s10;s1;;;;;s13s14s15s16;s7;;;;;s19s20s21s22;s3;;;;;s25s26s27s28;s9s19;;;;;s31s32s33s34;s15s25;;;;;s37s38s39s40;s21;;;;;s43s44s45s46;s27s37;;;;;s49s50s51s52;s33s43;;;;;s55s56s57s58;s2;;;;;s61s62s63s64;s8s55;;;;;s67s68s69s70;s14s61;;;;;s73s74s75s76;s20s57;;;;;s79s80s81s82;s4s26s63s73;;;;;s85s86s87s88;s10s32s69s79;;;;;s91s92s93s94;s38s75;;;;;s97s98s99s100;s22s44s81s91;;;;;s103s104s105s106;s28s50s87s97;;;;;s109s110s111s112;s56;;;;;s115s116s117s118;s62s109;;;;;s121s122s123s124;s68s115;;;;;s127s128s129s130;s74s111;;;;;s133s134s135s136;s58s80s117s127;;;;;s139s140s141s142;s64s86s123s133;;;;;s145s146s147s148;s92s129;;;;;s151s152s153s154;s76s98s135s145;;;;;s157s158s159s160;s82s104s141s151;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geomopt">
                  <scalar dataType="xsd:string" dictRef="l:stopcriteria">energy tolerance</scalar>
                  <scalar dataType="xsd:double" dictRef="l:initenergy">-749.870488029573</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:energy">-749.870488029802</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
