<?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">2022-09-29T01:08:54.000</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"
                        x3="1.81676242"
                        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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                        x3="5.45028715"
                        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"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.2500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        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"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.63352473"
                        xFract="0.33333333"
                        y3="7.70787"
                        yFract="0.7500"
                        z3="1.284645"
                        zFract="0.06423225"/>
                  <atom elementType="Cu"
                        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"/>
                  <atom elementType="Cu"
                        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"
                        zFract="0.1284645"/>
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                        id="a31"
                        x3="1.81676242"
                        xFract="0.16666667"
                        y3="6.423225"
                        yFract="0.6250"
                        z3="2.56929"
                        zFract="0.1284645"/>
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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"
                        y3="8.992515"
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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"
                        x3="10.89521197"
                        xFract="0.99950807"
                        y3="0.00488443"
                        yFract="0.00047527"
                        z3="3.8089162"
                        zFract="0.19044581"/>
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                        id="a38"
                        x3="3.63866849"
                        xFract="0.33380521"
                        y3="0.00739123"
                        yFract="0.00071919"
                        z3="3.8113598"
                        zFract="0.19056799"/>
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                        id="a39"
                        x3="7.27610293"
                        xFract="0.66749721"
                        y3="0.01041148"
                        yFract="0.00101307"
                        z3="3.817386"
                        zFract="0.1908693"/>
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                        id="a40"
                        x3="0.00416565"
                        xFract="0.00038215"
                        y3="2.5761537"
                        yFract="0.25066786"
                        z3="3.8215766"
                        zFract="0.19107883"/>
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                        id="a41"
                        x3="3.64221063"
                        xFract="0.33413016"
                        y3="2.56714392"
                        yFract="0.24979118"
                        z3="3.866064"
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                        id="a42"
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                        id="a45"
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                        id="a47"
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                        id="a53"
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                        zFract="0.31441752"/>
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                  <bond atomRefs2="a86 a87" order="S"/>
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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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">
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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-0.005352 -0.004343 0.011116 -0.002669 0.003011 0.002303 0.007341 0.000550 -0.011812 -0.004713 -0.000056</matrix>
               </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">-352.71279745</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-352.68752814</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-352.70016280</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7675</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3876351E-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="10.89113"
                        xFract="0.9991336"
                        y3="-0.00203"
                        yFract="-0.00019753"
                        z3="3.80855"
                        zFract="0.1904275"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.6408"
                        xFract="0.33400075"
                        y3="-0.00353"
                        yFract="-0.00034348"
                        z3="3.81143"
                        zFract="0.1905715"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.26618"
                        xFract="0.6665869"
                        y3="0.00052"
                        yFract="0.0000506"
                        z3="3.81605"
                        zFract="0.1908025"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-0.00167"
                        xFract="-0.0001532"
                        y3="2.56971"
                        yFract="0.25004087"
                        z3="3.86822"
                        zFract="0.193411"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.64521"
                        xFract="0.33440532"
                        y3="2.55956"
                        yFract="0.24905324"
                        z3="3.85518"
                        zFract="0.192759"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.25915"
                        xFract="0.66594198"
                        y3="2.57283"
                        yFract="0.25034445"
                        z3="3.81994"
                        zFract="0.190997"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-0.00217"
                        xFract="-0.00019907"
                        y3="5.13534"
                        yFract="0.49968474"
                        z3="3.86703"
                        zFract="0.1933515"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="3.64512"
                        xFract="0.33439706"
                        y3="5.14719"
                        yFract="0.50083778"
                        z3="3.85476"
                        zFract="0.192738"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.25933"
                        xFract="0.66595849"
                        y3="5.13282"
                        yFract="0.49943953"
                        z3="3.81987"
                        zFract="0.1909935"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="10.8908"
                        xFract="0.99910332"
                        y3="7.70815"
                        yFract="0.75002724"
                        z3="3.80836"
                        zFract="0.190418"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.64084"
                        xFract="0.33400442"
                        y3="7.71014"
                        yFract="0.75022088"
                        z3="3.8114"
                        zFract="0.19057"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.26625"
                        xFract="0.66659332"
                        y3="7.70574"
                        yFract="0.74979274"
                        z3="3.81611"
                        zFract="0.1908055"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="1.8162"
                        xFract="0.16661507"
                        y3="1.27034"
                        yFract="0.12360808"
                        z3="5.10893"
                        zFract="0.2554465"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="5.45063"
                        xFract="0.50003145"
                        y3="1.2809"
                        yFract="0.1246356"
                        z3="5.16241"
                        zFract="0.2581205"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="9.08152"
                        xFract="0.83312308"
                        y3="1.28497"
                        yFract="0.12503162"
                        z3="5.15698"
                        zFract="0.257849"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="1.85396"
                        xFract="0.17007911"
                        y3="3.85173"
                        yFract="0.37478545"
                        z3="5.08614"
                        zFract="0.254307"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="5.41034"
                        xFract="0.49633532"
                        y3="3.85316"
                        yFract="0.37492459"
                        z3="5.17247"
                        zFract="0.2586235"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="9.10012"
                        xFract="0.83482941"
                        y3="3.85125"
                        yFract="0.37473874"
                        z3="5.15918"
                        zFract="0.257959"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="1.81459"
                        xFract="0.16646738"
                        y3="6.43435"
                        yFract="0.6260825"
                        z3="5.10764"
                        zFract="0.255382"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="5.45113"
                        xFract="0.50007732"
                        y3="6.42464"
                        yFract="0.62513768"
                        z3="5.16233"
                        zFract="0.2581165"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="9.08161"
                        xFract="0.83313133"
                        y3="6.4188"
                        yFract="0.62456943"
                        z3="5.1566"
                        zFract="0.25783"/>
                  <atom elementType="Cu"
                        id="a58"
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                  <bond atomRefs2="a86 a87" order="S"/>
               </bondArray>
               <formula concise="C8H6Cu72O">
                  <atomArray count="8 6 72 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4687.396999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
