<?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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-15T22:40:33.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.900574292</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.277160001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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>
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                        id="a1"
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                        xFract="0.16666667"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.284645"
                        zFract="0.06423225"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.284645"
                        zFract="0.06423225"/>
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                        id="a17"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.284645"
                        zFract="0.06423225"/>
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                        id="a23"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.284645"
                        zFract="0.06423225"/>
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                        id="a24"
                        x3="7.26704956"
                        xFract="0.66666667"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="2.56929"
                        zFract="0.1284645"/>
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                        id="a26"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="1.284645"
                        yFract="0.1250"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="2.56929"
                        zFract="0.1284645"/>
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                        id="a29"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="3.853935"
                        yFract="0.3750"
                        z3="2.56929"
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                        id="a31"
                        x3="1.81676242"
                        xFract="0.16666667"
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                        id="a32"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="2.56929"
                        zFract="0.1284645"/>
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                        id="a33"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="2.56929"
                        zFract="0.1284645"/>
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                        id="a34"
                        x3="1.81676242"
                        xFract="0.16666667"
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                        z3="2.56929"
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                        id="a35"
                        x3="5.45028715"
                        xFract="0.5000"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="2.56929"
                        zFract="0.1284645"/>
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                        id="a36"
                        x3="9.08381187"
                        xFract="0.83333333"
                        y3="8.992515"
                        yFract="0.8750"
                        z3="2.56929"
                        zFract="0.1284645"/>
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                        id="a37"
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                        xFract="0.99972692"
                        y3="10.26789648"
                        yFract="0.99909863"
                        z3="3.8125228"
                        zFract="0.19062614"/>
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                        id="a38"
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                        xFract="0.33291199"
                        y3="0.00080902"
                        yFract="0.00007872"
                        z3="3.8071212"
                        zFract="0.19035606"/>
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                        id="a39"
                        x3="7.27983877"
                        xFract="0.66783993"
                        y3="10.27498145"
                        yFract="0.99978802"
                        z3="3.8096992"
                        zFract="0.19048496"/>
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                        id="a40"
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                        y3="2.55691435"
                        yFract="0.24879581"
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                        id="a41"
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                        y3="2.56269176"
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                  <bond atomRefs2="a84 a85" order="S"/>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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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">-340.69290344</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-340.67224972</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-340.68257658</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7315</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4214686E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.900574292</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.277160001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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="1.81676"
                        xFract="0.16666645"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.63352"
                        xFract="0.3333329"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.26705"
                        xFract="0.66666671"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.63352"
                        xFract="0.3333329"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.26705"
                        xFract="0.66666671"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.63352"
                        xFract="0.3333329"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.26705"
                        xFract="0.66666671"
                        y3="5.13858"
                        yFract="0.5000"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.63352"
                        xFract="0.3333329"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.26705"
                        xFract="0.66666671"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.28465"
                        zFract="0.0642325"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="1.28465"
                        yFract="0.12500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="3.85394"
                        yFract="0.37500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="6.42323"
                        yFract="0.62500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="1.81676"
                        xFract="0.16666645"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.45029"
                        xFract="0.50000026"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="9.08381"
                        xFract="0.83333316"
                        y3="8.99252"
                        yFract="0.87500049"
                        z3="2.56929"
                        zFract="0.1284645"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="0.00077"
                        xFract="0.00007064"
                        y3="10.26329"
                        yFract="0.99865041"
                        z3="3.81994"
                        zFract="0.190997"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.6239"
                        xFract="0.33245037"
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                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a69" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a45 a54" order="S"/>
                  <bond atomRefs2="a46 a70" order="S"/>
                  <bond atomRefs2="a46 a58" order="S"/>
                  <bond atomRefs2="a46 a55" order="S"/>
                  <bond atomRefs2="a47 a71" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a47 a55" order="S"/>
                  <bond atomRefs2="a47 a59" order="S"/>
                  <bond atomRefs2="a47 a56" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a48 a60" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a49 a65" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a50 a63" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a52 a65" order="S"/>
                  <bond atomRefs2="a52 a68" order="S"/>
                  <bond atomRefs2="a52 a67" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a66" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a53 a65" order="S"/>
                  <bond atomRefs2="a54 a66" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a67" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a68" order="S"/>
                  <bond atomRefs2="a56 a69" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a68" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a70" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a71" order="S"/>
                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a60 a72" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a83" order="S"/>
                  <bond atomRefs2="a73 a86" order="S"/>
                  <bond atomRefs2="a74 a86" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a79 a85" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a82 a86" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
               </bondArray>
               <formula concise="C6H7Cu72N">
                  <atomArray count="6 7 72 1" elementType="C H Cu N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4661.382899999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
