<?xml version="1.0" encoding="UTF-8"?>
<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: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:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <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">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Feb16 (build Aug 31 2021 10:05:11) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">IFC91_ompi</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-02-11T07:37:49.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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="12.13758325"
                        xFract="0.48550333"
                        y3="12.69736325"
                        yFract="0.50789453"
                        z3="11.826011"
                        zFract="0.47304044"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.92193575"
                        xFract="0.55687743"
                        y3="13.99560875"
                        yFract="0.55982435"
                        z3="12.94410775"
                        zFract="0.51776431"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="12.81989975"
                        xFract="0.51279599"
                        y3="14.8019955"
                        yFract="0.59207982"
                        z3="10.729584"
                        zFract="0.42918336"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.3468115"
                        xFract="0.57387246"
                        y3="12.712678"
                        yFract="0.50850712"
                        z3="10.716946"
                        zFract="0.42867784"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.9322485"
                        xFract="0.55728994"
                        y3="11.3894825"
                        yFract="0.4555793"
                        z3="12.899869"
                        zFract="0.51599476"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.11640225"
                        xFract="0.48465609"
                        y3="12.700204"
                        yFract="0.50800816"
                        z3="14.30328225"
                        zFract="0.57213129"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.4553855"
                        xFract="0.45821542"
                        y3="14.78323725"
                        yFract="0.59132949"
                        z3="12.9745475"
                        zFract="0.5189819"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.13499175"
                        xFract="0.48539967"
                        y3="12.71303"
                        yFract="0.5085212"
                        z3="9.34954525"
                        zFract="0.37398181"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.811161"
                        xFract="0.51244644"
                        y3="10.5984295"
                        yFract="0.42393718"
                        z3="10.70553225"
                        zFract="0.42822129"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.45016625"
                        xFract="0.45800665"
                        y3="10.5911715"
                        yFract="0.42364686"
                        z3="12.92642925"
                        zFract="0.51705717"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.937927"
                        xFract="0.39751708"
                        y3="12.69376875"
                        yFract="0.50775075"
                        z3="12.965233"
                        zFract="0.51860932"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="10.35303725"
                        xFract="0.41412149"
                        y3="13.99749275"
                        yFract="0.55989971"
                        z3="10.72562225"
                        zFract="0.42902489"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="10.35101"
                        xFract="0.4140404"
                        y3="11.40393725"
                        yFract="0.45615749"
                        z3="10.71265625"
                        zFract="0.42850625"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="15.6654045"
                        xFract="0.62661618"
                        y3="15.247572"
                        yFract="0.60990288"
                        z3="14.01258625"
                        zFract="0.56050345"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="14.6592775"
                        xFract="0.5863711"
                        y3="16.14261125"
                        yFract="0.64570445"
                        z3="11.8384725"
                        zFract="0.4735389"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="16.18127525"
                        xFract="0.64725101"
                        y3="14.0209445"
                        yFract="0.56083778"
                        z3="11.81287475"
                        zFract="0.47251499"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="15.76456825"
                        xFract="0.63058273"
                        y3="12.680536"
                        yFract="0.50722144"
                        z3="14.04801075"
                        zFract="0.56192043"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="13.9853025"
                        xFract="0.5594121"
                        y3="13.95339925"
                        yFract="0.55813597"
                        z3="15.45291725"
                        zFract="0.61811669"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.281955"
                        xFract="0.5312782"
                        y3="16.1663145"
                        yFract="0.64665258"
                        z3="14.05399325"
                        zFract="0.56215973"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.138432"
                        xFract="0.48553728"
                        y3="16.9387775"
                        yFract="0.6775511"
                        z3="11.85315925"
                        zFract="0.47412637"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.484638"
                        xFract="0.53938552"
                        y3="16.848911"
                        yFract="0.67395644"
                        z3="9.670574"
                        zFract="0.38682296"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="15.07532925"
                        xFract="0.60301317"
                        y3="14.8590285"
                        yFract="0.59436114"
                        z3="9.5929435"
                        zFract="0.38371774"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="16.48828775"
                        xFract="0.65953151"
                        y3="12.72235375"
                        yFract="0.50889415"
                        z3="9.6335285"
                        zFract="0.38534114"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="16.19970575"
                        xFract="0.64798823"
                        y3="11.387908"
                        yFract="0.45551632"
                        z3="11.80511475"
                        zFract="0.47220459"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="15.671406"
                        xFract="0.62685624"
                        y3="10.12217775"
                        yFract="0.40488711"
                        z3="13.95310525"
                        zFract="0.55812421"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="13.94639525"
                        xFract="0.55785581"
                        y3="11.36501275"
                        yFract="0.45460051"
                        z3="15.41769675"
                        zFract="0.61670787"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="12.1473605"
                        xFract="0.48589442"
                        y3="12.65697975"
                        yFract="0.50627919"
                        z3="16.69548625"
                        zFract="0.66781945"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.4940625"
                        xFract="0.4597625"
                        y3="14.89698375"
                        yFract="0.59587935"
                        z3="15.5812025"
                        zFract="0.6232481"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.80325875"
                        xFract="0.43213035"
                        y3="16.833515"
                        yFract="0.6733406"
                        z3="14.02168225"
                        zFract="0.56086729"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.01569875"
                        xFract="0.44062795"
                        y3="16.15078775"
                        yFract="0.64603151"
                        z3="9.61140675"
                        zFract="0.38445627"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="12.82599175"
                        xFract="0.51303967"
                        y3="14.85285975"
                        yFract="0.59411439"
                        z3="8.2084975"
                        zFract="0.3283399"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="14.3743855"
                        xFract="0.57497542"
                        y3="12.73559"
                        yFract="0.5094236"
                        z3="8.18966925"
                        zFract="0.32758677"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="15.05234825"
                        xFract="0.60209393"
                        y3="10.59155875"
                        yFract="0.42366235"
                        z3="9.56012425"
                        zFract="0.38240497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="14.63862425"
                        xFract="0.58554497"
                        y3="9.2426615"
                        yFract="0.36970646"
                        z3="11.79588475"
                        zFract="0.47183539"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.264989"
                        xFract="0.53059956"
                        y3="9.23762625"
                        yFract="0.36950505"
                        z3="14.02645125"
                        zFract="0.56105805"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.49580725"
                        xFract="0.45983229"
                        y3="10.5236795"
                        yFract="0.42094718"
                        z3="15.43236025"
                        zFract="0.61729441"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="9.82912125"
                        xFract="0.39316485"
                        y3="12.615431"
                        yFract="0.50461724"
                        z3="15.57365575"
                        zFract="0.62294623"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="9.17632925"
                        xFract="0.36705317"
                        y3="14.83583825"
                        yFract="0.59343353"
                        z3="14.022383"
                        zFract="0.56089532"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.665618"
                        xFract="0.38662472"
                        y3="16.16473575"
                        yFract="0.64658943"
                        z3="11.83136175"
                        zFract="0.47325447"/>
                  <atom elementType="Cu"
                        id="a40"
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                        y3="14.02914425"
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                        z3="8.210651"
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                        y3="12.7202785"
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                        zFract="0.27774456"/>
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                        id="a42"
                        x3="12.81151575"
                        xFract="0.51246063"
                        y3="10.58376025"
                        yFract="0.42335041"
                        z3="8.17992275"
                        zFract="0.32719691"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="13.46848725"
                        xFract="0.53873949"
                        y3="8.56462225"
                        yFract="0.34258489"
                        z3="9.6108805"
                        zFract="0.38443522"/>
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                        id="a45"
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                        z3="13.97591725"
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                        id="a48"
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                        yFract="0.55913647"
                        z3="11.82042625"
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                  <atom elementType="Cu"
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                        x3="8.61555675"
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                        y3="15.26662475"
                        yFract="0.61066499"
                        z3="9.6715975"
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                        y3="11.400808"
                        yFract="0.45603232"
                        z3="8.19362575"
                        zFract="0.32774503"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="11.00113025"
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                        y3="9.248595"
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                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
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                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
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                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
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                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
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                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
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                  <bond atomRefs2="a44 a51" order="S"/>
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                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a52" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a54" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
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                  <bond atomRefs2="a57 a60" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu55O2">
                  <atomArray count="2 2 55 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3551.050199999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">627.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">RP</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">9</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>
            </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 C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.546 12.011 1.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 4.000 1.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">55 2 2 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                  </list>
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-185.42809677</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-185.41022331</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-185.42213895</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.6165</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6199114E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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="12.13788"
                        xFract="0.4855152"
                        y3="12.69782"
                        yFract="0.5079128"
                        z3="11.82713"
                        zFract="0.4730852"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.92237"
                        xFract="0.5568948"
                        y3="13.99799"
                        yFract="0.5599196"
                        z3="12.94434"
                        zFract="0.5177736"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="12.82132"
                        xFract="0.5128528"
                        y3="14.80433"
                        yFract="0.5921732"
                        z3="10.7302"
                        zFract="0.429208"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.34896"
                        xFract="0.5739584"
                        y3="12.71154"
                        yFract="0.5084616"
                        z3="10.72176"
                        zFract="0.4288704"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.93058"
                        xFract="0.5572232"
                        y3="11.38817"
                        yFract="0.4555268"
                        z3="12.90424"
                        zFract="0.5161696"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.11709"
                        xFract="0.4846836"
                        y3="12.70164"
                        yFract="0.5080656"
                        z3="14.30271"
                        zFract="0.5721084"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.45627"
                        xFract="0.4582508"
                        y3="14.78673"
                        yFract="0.5914692"
                        z3="12.97107"
                        zFract="0.5188428"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.13769"
                        xFract="0.4855076"
                        y3="12.71175"
                        yFract="0.50847"
                        z3="9.35295"
                        zFract="0.374118"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.81216"
                        xFract="0.5124864"
                        y3="10.59793"
                        yFract="0.4239172"
                        z3="10.7100"
                        zFract="0.4284"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.44761"
                        xFract="0.4579044"
                        y3="10.59245"
                        yFract="0.423698"
                        z3="12.92686"
                        zFract="0.5170744"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.93677"
                        xFract="0.3974708"
                        y3="12.69636"
                        yFract="0.5078544"
                        z3="12.9621"
                        zFract="0.518484"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="10.35335"
                        xFract="0.414134"
                        y3="13.99972"
                        yFract="0.5599888"
                        z3="10.72543"
                        zFract="0.4290172"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="10.35049"
                        xFract="0.4140196"
                        y3="11.40599"
                        yFract="0.4562396"
                        z3="10.71286"
                        zFract="0.4285144"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="15.66362"
                        xFract="0.6265448"
                        y3="15.25238"
                        yFract="0.6100952"
                        z3="14.01152"
                        zFract="0.5604608"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="14.65755"
                        xFract="0.586302"
                        y3="16.14827"
                        yFract="0.6459308"
                        z3="11.83599"
                        zFract="0.4734396"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="16.18017"
                        xFract="0.6472068"
                        y3="14.02579"
                        yFract="0.5610316"
                        z3="11.81313"
                        zFract="0.4725252"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="15.76628"
                        xFract="0.6306512"
                        y3="12.68067"
                        yFract="0.5072268"
                        z3="14.04505"
                        zFract="0.561802"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="13.98755"
                        xFract="0.559502"
                        y3="13.95161"
                        yFract="0.5580644"
                        z3="15.45122"
                        zFract="0.6180488"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.28134"
                        xFract="0.5312536"
                        y3="16.17041"
                        yFract="0.6468164"
                        z3="14.04812"
                        zFract="0.5619248"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.13517"
                        xFract="0.4854068"
                        y3="16.94572"
                        yFract="0.6778288"
                        z3="11.84894"
                        zFract="0.4739576"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.48484"
                        xFract="0.5393936"
                        y3="16.84965"
                        yFract="0.673986"
                        z3="9.66602"
                        zFract="0.3866408"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="15.07616"
                        xFract="0.6030464"
                        y3="14.85746"
                        yFract="0.5942984"
                        z3="9.59293"
                        zFract="0.3837172"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="16.49194"
                        xFract="0.6596776"
                        y3="12.72027"
                        yFract="0.5088108"
                        z3="9.64116"
                        zFract="0.3856464"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="16.19865"
                        xFract="0.647946"
                        y3="11.38468"
                        yFract="0.4553872"
                        z3="11.8103"
                        zFract="0.472412"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="15.6682"
                        xFract="0.626728"
                        y3="10.11848"
                        yFract="0.4047392"
                        z3="13.95796"
                        zFract="0.5583184"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="13.94686"
                        xFract="0.5578744"
                        y3="11.36332"
                        yFract="0.4545328"
                        z3="15.42105"
                        zFract="0.616842"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="12.14745"
                        xFract="0.485898"
                        y3="12.66181"
                        yFract="0.5064724"
                        z3="16.69423"
                        zFract="0.6677692"/>
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                        x3="11.4881"
                        xFract="0.459524"
                        y3="14.89653"
                        yFract="0.5958612"
                        z3="15.57665"
                        zFract="0.623066"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a44 a52" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
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                  <bond atomRefs2="a46 a47" order="S"/>
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                  <bond atomRefs2="a46 a52" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
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                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
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                  <bond atomRefs2="a54 a55" order="S"/>
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                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu55O2">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3551.050199999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
