<?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">2022-10-01T04:57:42.000</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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                        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"/>
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                        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"/>
                  <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"/>
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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"
                        x3="10.89994511"
                        xFract="0.99994228"
                        y3="10.27677286"
                        yFract="0.99996233"
                        z3="3.820953"
                        zFract="0.19104765"/>
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                        id="a38"
                        x3="3.63552891"
                        xFract="0.33351719"
                        y3="0.00312765"
                        yFract="0.00030433"
                        z3="3.8178808"
                        zFract="0.19089404"/>
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                        id="a39"
                        x3="7.26298627"
                        xFract="0.66629391"
                        y3="10.27089422"
                        yFract="0.99939032"
                        z3="3.8217338"
                        zFract="0.19108669"/>
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                        id="a40"
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                        y3="2.56389295"
                        yFract="0.24947485"
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                        id="a41"
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                        y3="2.56628527"
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                        id="a45"
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                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
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                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a85" order="S"/>
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                  <bond atomRefs2="a76 a81" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
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                  <bond atomRefs2="a80 a85" order="S"/>
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                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
               </bondArray>
               <formula concise="C3H7Cu72NO2">
                  <atomArray count="3 7 72 1 2" elementType="C H Cu N O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4657.349599999996</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</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:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">828.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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0.000138 -0.000154 0.000781 -0.000234 -0.000138 0.000539 0.000216 -0.000229 0.000294 -0.000175 -0.000211 0.000229 -0.000003 -0.000150 -0.000447 0.000051 -0.000277 0.000077 0.000339 -0.000041 -0.000138 -0.000096 0.000524 0.000834 -0.000207 0.000245 -0.000317 0.000638 -0.000102 0.000294 0.000150 0.000169 0.000069 -0.000244 0.000011 0.000545 -0.000397 0.000171 0.000010 -0.000163 -0.000134 -0.000165 0.000061 -0.000161 0.000780 0.000202 -0.000236 -0.000084 -0.000478 0.000101 0.000149 -0.000403 -0.000020 -0.000446 0.001101 0.000427 0.001034 -0.000764 0.000447 0.001350 0.000055 0.000288 -0.000485 0.000306 0.000190 0.000496 -0.000134 0.000254 0.000101 0.000555 0.000635 0.000623 0.000494 0.000538 0.001526 -0.000504 0.000722 0.000835 -0.000322 0.000270 0.000590 -0.000590 0.000550 0.000293 -0.000017 -0.000019 0.000203 -0.000439 0.000280 -0.000253 0.000001 0.000223 -0.000616 -0.000193 -0.000662 0.001912 -0.000135 0.000390 -0.000437 0.000016 0.000093 0.000076 0.000798 0.001884 -0.000125 0.000665 0.000612 0.000209 -0.002277 -0.009297 0.000771 -0.002604 0.005578 0.001530 -0.005418 0.008963 0.016228 -0.005455 0.001502 -0.007923 0.000665 0.006091 -0.003712 -0.007147 0.003303 0.009684 0.002606 -0.000361 -0.004490 0.014380 -0.001976 -0.004778 0.004280 -0.014582 -0.002371 -0.008163 0.003675 0.003430 -0.011777 0.006855 -0.005975 -0.006968 0.011314 -0.004216 -0.000471 0.013015 0.001563</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">-327.13411627</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-327.11263314</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-327.12337471</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6840</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4179133E-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="-0.00005"
                        xFract="-0.00000459"
                        y3="-0.00197"
                        yFract="-0.00019169"
                        z3="3.81958"
                        zFract="0.190979"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.63406"
                        xFract="0.33338243"
                        y3="-0.00102"
                        yFract="-0.00009925"
                        z3="3.81929"
                        zFract="0.1909645"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.26758"
                        xFract="0.66671533"
                        y3="10.27283"
                        yFract="0.99957868"
                        z3="3.81913"
                        zFract="0.1909565"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-0.00091"
                        xFract="-0.00008348"
                        y3="2.56421"
                        yFract="0.2495057"
                        z3="3.81934"
                        zFract="0.190967"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.63277"
                        xFract="0.33326409"
                        y3="2.56645"
                        yFract="0.24972366"
                        z3="3.8136"
                        zFract="0.19068"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.26954"
                        xFract="0.66689514"
                        y3="2.56347"
                        yFract="0.2494337"
                        z3="3.8186"
                        zFract="0.19093"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-0.0027"
                        xFract="-0.00024769"
                        y3="5.13487"
                        yFract="0.49963901"
                        z3="3.81161"
                        zFract="0.1905805"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="3.63501"
                        xFract="0.33346959"
                        y3="5.13499"
                        yFract="0.49965068"
                        z3="3.80383"
                        zFract="0.1901915"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.26863"
                        xFract="0.66681166"
                        y3="5.13721"
                        yFract="0.49986669"
                        z3="3.81506"
                        zFract="0.190753"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="0.00104"
                        xFract="0.00009541"
                        y3="7.70489"
                        yFract="0.74971004"
                        z3="3.82409"
                        zFract="0.1912045"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.63446"
                        xFract="0.33341913"
                        y3="7.70575"
                        yFract="0.74979372"
                        z3="3.87915"
                        zFract="0.1939575"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.26746"
                        xFract="0.66670432"
                        y3="7.70759"
                        yFract="0.74997276"
                        z3="3.81969"
                        zFract="0.1909845"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="1.80949"
                        xFract="0.16599951"
                        y3="1.28147"
                        yFract="0.12469106"
                        z3="5.16184"
                        zFract="0.258092"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="5.45966"
                        xFract="0.50085985"
                        y3="1.27919"
                        yFract="0.12446921"
                        z3="5.1599"
                        zFract="0.257995"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="9.0863"
                        xFract="0.83356159"
                        y3="1.27772"
                        yFract="0.12432618"
                        z3="5.16267"
                        zFract="0.2581335"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="1.80406"
                        xFract="0.16550137"
                        y3="3.83802"
                        yFract="0.37345142"
                        z3="5.16024"
                        zFract="0.258012"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="5.46692"
                        xFract="0.50152587"
                        y3="3.84024"
                        yFract="0.37366743"
                        z3="5.15121"
                        zFract="0.2575605"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="9.08132"
                        xFract="0.83310473"
                        y3="3.84401"
                        yFract="0.37403427"
                        z3="5.16015"
                        zFract="0.2580075"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="1.82246"
                        xFract="0.16718936"
                        y3="6.41397"
                        yFract="0.62409946"
                        z3="5.14518"
                        zFract="0.257259"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="5.44403"
                        xFract="0.49942598"
                        y3="6.42095"
                        yFract="0.62477864"
                        z3="5.15742"
                        zFract="0.257871"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="9.08652"
                        xFract="0.83358177"
                        y3="6.41627"
                        yFract="0.62432326"
                        z3="5.16049"
                        zFract="0.2580245"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="1.82321"
                        xFract="0.16725816"
                        y3="8.9871"
                        yFract="0.8744731"
                        z3="5.15673"
                        zFract="0.2578365"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="5.44272"
                        xFract="0.4993058"
                        y3="8.98725"
                        yFract="0.8744877"
                        z3="5.16582"
                        zFract="0.258291"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="9.08671"
                        xFract="0.8335992"
                        y3="8.98667"
                        yFract="0.87443126"
                        z3="5.16395"
                        zFract="0.2581975"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="0.00355"
                        xFract="0.00032567"
                        y3="-0.00714"
                        yFract="-0.00069474"
                        z3="6.31297"
                        zFract="0.3156485"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="3.63405"
                        xFract="0.33338152"
                        y3="0.02634"
                        yFract="0.00256296"
                        z3="6.30419"
                        zFract="0.3152095"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="7.2668"
                        xFract="0.66664378"
                        y3="10.26761"
                        yFract="0.99907075"
                        z3="6.31417"
                        zFract="0.3157085"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="-0.00281"
                        xFract="-0.00025778"
                        y3="2.56603"
                        yFract="0.24968279"
                        z3="6.32913"
                        zFract="0.3164565"/>
                  <atom elementType="Cu"
                        id="a65"
                        x3="3.63877"
                        xFract="0.33381452"
                        y3="2.55406"
                        yFract="0.24851807"
                        z3="6.3067"
                        zFract="0.315335"/>
                  <atom elementType="Cu"
                        id="a66"
                        x3="7.27028"
                        xFract="0.66696302"
                        y3="2.56115"
                        yFract="0.24920795"
                        z3="6.32062"
                        zFract="0.316031"/>
                  <atom elementType="Cu"
                        id="a67"
                        x3="-0.00117"
                        xFract="-0.00010733"
                        y3="5.11905"
                        yFract="0.49809967"
                        z3="6.3032"
                        zFract="0.31516"/>
                  <atom elementType="Cu"
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      </module>
   </module>
</module>
