<?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 Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-10-14T13:44:02.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.0</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="0.01876501"
                        xFract="0.00129041"
                        y3="0.982565"
                        yFract="0.06756786"
                        z3="1.35720992"
                        zFract="0.06169136"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.70958898"
                        xFract="0.04879617"
                        y3="11.23460001"
                        yFract="0.7725676"
                        z3="1.44696002"
                        zFract="0.06577091"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.70855606"
                        xFract="0.04872514"
                        y3="3.40672995"
                        yFract="0.23426995"
                        z3="1.21338008"
                        zFract="0.05515364"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.39288998"
                        xFract="0.0957846"
                        y3="5.83331003"
                        yFract="0.40113812"
                        z3="1.11238006"
                        zFract="0.05056273"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.27459998"
                        xFract="0.77531827"
                        y3="13.761914"
                        yFract="0.94636292"
                        z3="1.66852004"
                        zFract="0.07584182"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.63690005"
                        xFract="0.8689993"
                        y3="10.82499994"
                        yFract="0.74440071"
                        z3="1.36001998"
                        zFract="0.06181909"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.38719993"
                        xFract="0.7142946"
                        y3="3.30903995"
                        yFract="0.22755212"
                        z3="1.41805004"
                        zFract="0.06445682"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.72460006"
                        xFract="0.80626334"
                        y3="8.37340998"
                        yFract="0.57581269"
                        z3="1.40133994"
                        zFract="0.06369727"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.6413"
                        xFract="0.93806868"
                        y3="13.17500005"
                        yFract="0.90600272"
                        z3="1.28829998"
                        zFract="0.05855909"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.12809995"
                        xFract="0.83401074"
                        y3="1.59027997"
                        yFract="0.10935848"
                        z3="1.62199994"
                        zFract="0.07372727"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.80389995"
                        xFract="0.88048335"
                        y3="4.09694999"
                        yFract="0.28173418"
                        z3="1.55518"
                        zFract="0.07069"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.28299997"
                        xFract="0.98219634"
                        y3="8.91368006"
                        yFract="0.61296534"
                        z3="1.47305004"
                        zFract="0.06695682"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.63787997"
                        xFract="0.11263178"
                        y3="13.63429997"
                        yFract="0.93758731"
                        z3="1.46913998"
                        zFract="0.06677909"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.45514996"
                        xFract="0.16883283"
                        y3="1.50866996"
                        yFract="0.10374642"
                        z3="1.4640901"
                        zFract="0.06654955"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.19293001"
                        xFract="0.21956761"
                        y3="3.97431001"
                        yFract="0.27330062"
                        z3="1.21530002"
                        zFract="0.05524091"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.16726006"
                        xFract="0.14903556"
                        y3="8.22038005"
                        yFract="0.56528931"
                        z3="1.11896994"
                        zFract="0.05086227"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="4.04272994"
                        xFract="0.27800564"
                        y3="14.07595503"
                        yFract="0.96795852"
                        z3="2.06027998"
                        zFract="0.09364909"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.86390006"
                        xFract="0.19694127"
                        y3="11.87509999"
                        yFract="0.81661274"
                        z3="2.74359998"
                        zFract="0.12470909"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.87861996"
                        xFract="0.33548713"
                        y3="2.03746998"
                        yFract="0.14011031"
                        z3="1.4502499"
                        zFract="0.06592045"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.97179994"
                        xFract="0.27312801"
                        y3="6.39522006"
                        yFract="0.43977888"
                        z3="1.16938008"
                        zFract="0.05315364"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.37314007"
                        xFract="0.3694937"
                        y3="11.99469998"
                        yFract="0.82483725"
                        z3="2.3965601"
                        zFract="0.10893455"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.52717005"
                        xFract="0.44885266"
                        y3="0.07259243"
                        yFract="0.00499195"
                        z3="1.72123996"
                        zFract="0.07823818"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.75757"
                        xFract="0.39592972"
                        y3="4.51508994"
                        yFract="0.31048833"
                        z3="1.2360799"
                        zFract="0.05618545"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.98950004"
                        xFract="0.27434519"
                        y3="9.92702997"
                        yFract="0.68265018"
                        z3="1.66680008"
                        zFract="0.07576364"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.82007996"
                        xFract="0.53776195"
                        y3="12.59096903"
                        yFract="0.86584077"
                        z3="2.4171499"
                        zFract="0.10987045"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.13611003"
                        xFract="0.49072752"
                        y3="10.24499993"
                        yFract="0.70451596"
                        z3="1.9141001"
                        zFract="0.08700455"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.37459994"
                        xFract="0.50712771"
                        y3="2.41933007"
                        yFract="0.16636961"
                        z3="1.3730299"
                        zFract="0.06241045"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="5.92362002"
                        xFract="0.40734845"
                        y3="8.06556001"
                        yFract="0.55464283"
                        z3="1.7329301"
                        zFract="0.07876955"/>
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                        id="a29"
                        x3="10.15009994"
                        xFract="0.69798999"
                        y3="11.45469994"
                        yFract="0.78770317"
                        z3="1.67736008"
                        zFract="0.07624364"/>
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                        id="a30"
                        x3="9.42098003"
                        xFract="0.64785074"
                        y3="0.89451205"
                        yFract="0.06151274"
                        z3="1.55639"
                        zFract="0.070745"/>
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                        id="a31"
                        x3="8.08332004"
                        xFract="0.55586413"
                        y3="6.67799993"
                        yFract="0.45922475"
                        z3="2.13136"
                        zFract="0.09688"/>
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                        id="a32"
                        x3="9.22660006"
                        xFract="0.63448385"
                        y3="8.97220001"
                        yFract="0.61698957"
                        z3="1.85565996"
                        zFract="0.08434818"/>
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                        id="a33"
                        x3="0.31964301"
                        xFract="0.02198083"
                        y3="12.75650005"
                        yFract="0.87722381"
                        z3="3.37876"
                        zFract="0.15358"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="14.01455797"
                        xFract="0.96373644"
                        y3="2.52401996"
                        yFract="0.1735688"
                        z3="3.20918004"
                        zFract="0.14587182"/>
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                        id="a35"
                        x3="0.14351895"
                        xFract="0.00986934"
                        y3="4.96540005"
                        yFract="0.34145472"
                        z3="3.12292992"
                        zFract="0.14195136"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.87667307"
                        xFract="0.06028601"
                        y3="7.36134005"
                        yFract="0.50621587"
                        z3="3.0853801"
                        zFract="0.14024455"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="12.28580001"
                        xFract="0.84485527"
                        y3="12.23580001"
                        yFract="0.84141693"
                        z3="3.34897002"
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                        id="a38"
                        x3="10.81539996"
                        xFract="0.74374055"
                        y3="0.786675"
                        yFract="0.05409713"
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                        zFract="0.16609591"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.86959994"
                        xFract="0.74746771"
                        y3="5.89246996"
                        yFract="0.40520636"
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                        id="a40"
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                        id="a42"
                        x3="13.92700004"
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                        id="a43"
                        x3="11.60749996"
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                        id="a45"
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                        id="a47"
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                        id="a49"
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                        y3="13.34469994"
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                        id="a50"
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                        id="a51"
                        x3="4.53216998"
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                        id="a54"
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                        id="a59"
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                        id="a60"
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                        id="a61"
                        x3="9.95840993"
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                        id="a62"
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                        y3="10.70029996"
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                        z3="3.63618002"
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                        id="a63"
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               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <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>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE|Cu|22Jun2005</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.55</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">141</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="4">1 2 3 4</array>
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                          units="nonsi2:ev.angstrom-1">0.048423 0.039410 0.002150 0.045413 -0.037928 -0.001922 0.025469 -0.029410 -0.017851 0.016605 0.010369 -0.016960 0.050614 -0.029076 0.032672 0.000310 -0.001520 -0.003863 -0.041896 0.030447 -0.023641 0.078078 -0.035797 0.018365 -0.017175 0.002622 -0.009032 -0.004783 -0.024299 0.028524 0.038172 0.012578 0.013164 -0.022468 -0.010879 0.030486 -0.013930 0.019002 0.017528 0.006954 -0.044149 -0.003886 -0.015537 0.021381 -0.019126 0.022804 -0.009834 0.033731 -0.001646 0.001882 -0.019122 -0.007903 0.072162 -0.011127 0.024571 -0.032974 0.020540 -0.033227 -0.015415 -0.011571 0.045308 0.042459 -0.013752 -0.038945 -0.004651 0.031447 -0.031429 0.015853 0.026455 0.012535 -0.001946 -0.013423 -0.053464 -0.015841 -0.007652 0.012405 0.110244 0.006334 -0.034135 0.005172 -0.029458 -0.007451 -0.000981 -0.000083 0.033331 -0.011574 -0.015208 0.041754 0.029498 0.019199 0.007626 -0.046812 0.005184 0.013734 0.022999 -0.012065 -0.007439 -0.010397 0.001794 -0.030818 0.008935 -0.009435 -0.003282 0.021304 0.005150 -0.007585 0.027998 -0.003467 -0.021564 0.016400 -0.005661 0.087082 -0.052336 0.011848 0.061536 -0.036296 -0.016459 0.020553 0.016200 -0.058703 -0.013052 0.001691 0.017268 0.013683 -0.066171 -0.017066 0.006299 -0.034811 0.035767 -0.017051 0.007094 -0.012241 -0.059708 0.042557 0.016586 -0.026989 0.059207 -0.088283 -0.017089 -0.002188 -0.022187 -0.044898 0.005574 -0.043307 -0.008305 -0.050148 -0.012115 0.032734 0.057665 -0.026926 -0.000605 0.001526 -0.035454 -0.009654 0.037563 -0.042809 0.027110 -0.033422 -0.027516 0.020319 -0.061093 -0.019696 0.007093 0.032368 -0.053455 -0.020640 -0.031171 -0.040175 0.023895 -0.080148 0.058961 -0.002657 0.010033 -0.023892 -0.042266 -0.024357 0.013671 0.024013 -0.027666 -0.038499 -0.025763 -0.024704 -0.042277 -0.030408 0.028250 -0.074289 0.033759 -0.028172 0.098725 0.012145 0.002674 0.086223 0.005519 0.026044 0.052961 -0.035421 0.011703 0.018387 0.002816 0.014582 -0.038181 -0.038361 -0.026791 -0.031346 0.025043 0.015696 0.021303 0.046708 -0.012214 -0.021760 0.024206 -0.044519 -0.046922 0.007799 0.001589 -0.091323 -0.056248 0.048958 0.003450 -0.009339 -0.001162 -0.077281 0.037905 -0.002365 0.028780 -0.004017 -0.006667 0.034186 -0.022588 -0.020376 0.049159 -0.016704 -0.014304 -0.017067 -0.035058 0.006494 -0.035028 -0.060332 -0.048638 -0.005620 -0.018414 0.025204 -0.006012 0.029993 0.037041 0.020903 -0.021899 -0.006563 0.024982 0.005467 -0.036491 -0.038749 -0.037659 0.078605 0.021617 -0.011350 -0.035234 0.067267 0.024633 0.018978 -0.041539 0.011441 -0.029410 0.029797 0.006658 0.028419 -0.015050 0.033700 -0.000967 0.016806 0.025690 -0.020729 0.032172 -0.025754 -0.033097 0.090456 -0.000302 0.029401 -0.012267 -0.017864 0.010694 -0.022792 0.015952 0.007640 0.036767 0.004914 0.020345 0.019879 -0.229355 -0.186954 0.950716 -0.161965 0.546219 0.470079 0.734728 -0.198602 -0.284160 -0.375636 0.658307 0.019711 -0.099738 0.243881 -0.209246 0.645812 -0.342321 0.447121 -0.151550 0.051596 -0.123367 -0.035031 -0.495805 0.223724 -0.141739 -0.306819 -0.025117 -0.326872 -0.260841 -1.397874 -0.354504 -0.094863 0.239874 0.552190 -0.073542 -0.012772 0.432191 0.257913 0.072877 -1.560445 -0.453998 -0.246860 -0.008385 -0.132036 -0.375938 1.096956 0.485489 -0.518213 0.169895 0.551818 0.130102 0.489365 0.187148 -0.227306 0.342875 -0.128069 -0.467649 -0.543172 0.447458 -0.779831 0.424546 0.179727 0.159044 0.108044 0.574439 0.255215 -0.352559 -0.162101 0.157524 0.275800 -0.571109 0.022674 -0.178263 0.279742 0.182752 0.462572 -0.238912 0.322884 0.148349 -0.405087 -0.306723 -0.118053 0.443952 0.822543 -0.133084 -0.151135 -0.120195 0.398038 0.351234 -0.135131 0.285889 -0.046978 -0.143288 -0.901217 0.195055 0.154431 -0.027147 -0.143706 0.748129 0.167317 -0.107685 -0.187333 -0.381224 0.386428 0.354788 -0.513997 -0.464061 -0.272093 0.106585 -0.077510 0.363259 0.063355 -0.313293 0.065961 0.226030 0.068902 -0.010808 -0.051692 -0.441418 0.204204 -0.284800 0.148976 -0.341701 -0.064014 -0.215443 -0.069567 -0.188503 -0.179230 -0.114337 0.607561 -0.006262 -0.158772 -0.632859 0.200680 0.404614</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">-480.49454852</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-480.46794577</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-480.48124715</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.0712</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.541899</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.0</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="0.01877"
                        xFract="0.00129075"
                        y3="0.98257"
                        yFract="0.0675682"
                        z3="1.35721"
                        zFract="0.06169136"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.70959"
                        xFract="0.04879624"
                        y3="11.2346"
                        yFract="0.7725676"
                        z3="1.44696"
                        zFract="0.06577091"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.70856"
                        xFract="0.04872541"
                        y3="3.40673"
                        yFract="0.23426995"
                        z3="1.21338"
                        zFract="0.05515364"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.39289"
                        xFract="0.0957846"
                        y3="5.83331"
                        yFract="0.40113812"
                        z3="1.11238"
                        zFract="0.05056273"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.2746"
                        xFract="0.77531827"
                        y3="13.76191"
                        yFract="0.94636264"
                        z3="1.66852"
                        zFract="0.07584182"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="12.6369"
                        xFract="0.8689993"
                        y3="10.8250"
                        yFract="0.74440071"
                        z3="1.36002"
                        zFract="0.06181909"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.3872"
                        xFract="0.7142946"
                        y3="3.30904"
                        yFract="0.22755212"
                        z3="1.41805"
                        zFract="0.06445682"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.7246"
                        xFract="0.80626334"
                        y3="8.37341"
                        yFract="0.57581269"
                        z3="1.40134"
                        zFract="0.06369727"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="13.6413"
                        xFract="0.93806868"
                        y3="13.1750"
                        yFract="0.90600272"
                        z3="1.2883"
                        zFract="0.05855909"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.1281"
                        xFract="0.83401074"
                        y3="1.59028"
                        yFract="0.10935848"
                        z3="1.6220"
                        zFract="0.07372727"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.8039"
                        xFract="0.88048335"
                        y3="4.09695"
                        yFract="0.28173418"
                        z3="1.55518"
                        zFract="0.07069"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.2830"
                        xFract="0.98219634"
                        y3="8.91368"
                        yFract="0.61296534"
                        z3="1.47305"
                        zFract="0.06695682"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.63788"
                        xFract="0.11263178"
                        y3="13.6343"
                        yFract="0.93758731"
                        z3="1.46914"
                        zFract="0.06677909"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.45515"
                        xFract="0.16883283"
                        y3="1.50867"
                        yFract="0.10374642"
                        z3="1.46409"
                        zFract="0.06654955"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.19293"
                        xFract="0.21956761"
                        y3="3.97431"
                        yFract="0.27330062"
                        z3="1.2153"
                        zFract="0.05524091"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.16726"
                        xFract="0.14903556"
                        y3="8.22038"
                        yFract="0.56528931"
                        z3="1.11897"
                        zFract="0.05086227"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="4.04273"
                        xFract="0.27800564"
                        y3="14.07596"
                        yFract="0.96795886"
                        z3="2.06028"
                        zFract="0.09364909"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.8639"
                        xFract="0.19694127"
                        y3="11.8751"
                        yFract="0.81661274"
                        z3="2.7436"
                        zFract="0.12470909"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.87862"
                        xFract="0.33548713"
                        y3="2.03747"
                        yFract="0.14011031"
                        z3="1.45025"
                        zFract="0.06592045"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.9718"
                        xFract="0.27312801"
                        y3="6.39522"
                        yFract="0.43977888"
                        z3="1.16938"
                        zFract="0.05315364"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.37314"
                        xFract="0.3694937"
                        y3="11.9947"
                        yFract="0.82483725"
                        z3="2.39656"
                        zFract="0.10893455"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.52717"
                        xFract="0.44885266"
                        y3="0.07259"
                        yFract="0.00499178"
                        z3="1.72124"
                        zFract="0.07823818"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.75757"
                        xFract="0.39592972"
                        y3="4.51509"
                        yFract="0.31048833"
                        z3="1.23608"
                        zFract="0.05618545"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.9895"
                        xFract="0.27434519"
                        y3="9.92703"
                        yFract="0.68265018"
                        z3="1.6668"
                        zFract="0.07576364"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.82008"
                        xFract="0.53776195"
                        y3="12.59097"
                        yFract="0.86584084"
                        z3="2.41715"
                        zFract="0.10987045"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.13611"
                        xFract="0.49072752"
                        y3="10.2450"
                        yFract="0.70451596"
                        z3="1.9141"
                        zFract="0.08700455"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.3746"
                        xFract="0.50712771"
                        y3="2.41933"
                        yFract="0.16636961"
                        z3="1.37303"
                        zFract="0.06241045"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="5.92362"
                        xFract="0.40734845"
                        y3="8.06556"
                        yFract="0.55464283"
                        z3="1.73293"
                        zFract="0.07876955"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.1501"
                        xFract="0.69798999"
                        y3="11.4547"
                        yFract="0.78770317"
                        z3="1.67736"
                        zFract="0.07624364"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.42098"
                        xFract="0.64785074"
                        y3="0.89451"
                        yFract="0.0615126"
                        z3="1.55639"
                        zFract="0.070745"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.08332"
                        xFract="0.55586413"
                        y3="6.6780"
                        yFract="0.45922475"
                        z3="2.13136"
                        zFract="0.09688"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.2266"
                        xFract="0.63448385"
                        y3="8.9722"
                        yFract="0.61698957"
                        z3="1.85566"
                        zFract="0.08434818"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.31964"
                        xFract="0.02198062"
                        y3="12.7565"
                        yFract="0.87722381"
                        z3="3.37876"
                        zFract="0.15358"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="14.01456"
                        xFract="0.96373658"
                        y3="2.52402"
                        yFract="0.1735688"
                        z3="3.20918"
                        zFract="0.14587182"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.14352"
                        xFract="0.00986941"
                        y3="4.9654"
                        yFract="0.34145472"
                        z3="3.12293"
                        zFract="0.14195136"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.87667"
                        xFract="0.0602858"
                        y3="7.36134"
                        yFract="0.50621587"
                        z3="3.08538"
                        zFract="0.14024455"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="12.2858"
                        xFract="0.84485527"
                        y3="12.2358"
                        yFract="0.84141693"
                        z3="3.34897"
                        zFract="0.15222591"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.8154"
                        xFract="0.74374055"
                        y3="0.78668"
                        yFract="0.05409747"
                        z3="3.65411"
                        zFract="0.16609591"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.8696"
                        xFract="0.74746771"
                        y3="5.89247"
                        yFract="0.40520636"
                        z3="1.38847"
                        zFract="0.06311227"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.2230"
                        xFract="0.7717699"
                        y3="9.89876"
                        yFract="0.68070614"
                        z3="3.28302"
                        zFract="0.14922818"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="13.2680"
                        xFract="0.91239803"
                        y3="0.10799"
                        yFract="0.00742613"
                        z3="3.30304"
                        zFract="0.15013818"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.9270"
                        xFract="0.95771536"
                        y3="10.4024"
                        yFract="0.71533986"
                        z3="3.5172"
                        zFract="0.15987273"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="11.6075"
                        xFract="0.79821074"
                        y3="3.23508"
                        yFract="0.22246613"
                        z3="3.58613"
                        zFract="0.16300591"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="13.4682"
                        xFract="0.92616515"
                        y3="6.52913"
                        yFract="0.44898744"
                        z3="1.50941"
                        zFract="0.06860955"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="1.3970"
                        xFract="0.09606723"
                        y3="0.5232"
                        yFract="0.03597879"
                        z3="3.55594"
                        zFract="0.16163364"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="1.75378"
                        xFract="0.12060186"
                        y3="9.68908"
                        yFract="0.66628712"
                        z3="3.0677"
                        zFract="0.13944091"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="1.9914"
                        xFract="0.13694222"
                        y3="3.12462"
                        yFract="0.21487015"
                        z3="3.34263"
                        zFract="0.15193773"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.72647"
                        xFract="0.18749064"
                        y3="5.57101"
                        yFract="0.38310058"
                        z3="3.1831"
                        zFract="0.14468636"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="3.52471"
                        xFract="0.24238306"
                        y3="13.3447"
                        yFract="0.91767244"
                        z3="4.59227"
                        zFract="0.20873955"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="3.77193"
                        xFract="0.25938359"
                        y3="1.31095"
                        yFract="0.09014985"
                        z3="3.67166"
                        zFract="0.16689364"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="4.53217"
                        xFract="0.31166287"
                        y3="3.75781"
                        yFract="0.2584126"
                        z3="3.30371"
                        zFract="0.15016864"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="3.6355"
                        xFract="0.25000174"
                        y3="7.94848"
                        yFract="0.54659161"
                        z3="3.1160"
                        zFract="0.14163636"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="5.92131"
                        xFract="0.4071896"
                        y3="13.90309"
                        yFract="0.95607114"
                        z3="4.02403"
                        zFract="0.18291045"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="5.38169"
                        xFract="0.37008165"
                        y3="11.6749"
                        yFract="0.80284563"
                        z3="4.90098"
                        zFract="0.22277182"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="6.27742"
                        xFract="0.43167815"
                        y3="1.84483"
                        yFract="0.12686307"
                        z3="3.50377"
                        zFract="0.15926227"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="5.45153"
                        xFract="0.37488433"
                        y3="6.18356"
                        yFract="0.42522369"
                        z3="3.17937"
                        zFract="0.14451682"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="7.91011"
                        xFract="0.54395303"
                        y3="12.5681"
                        yFract="0.86426814"
                        z3="5.1068"
                        zFract="0.23212727"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="8.24179"
                        xFract="0.5667616"
                        y3="0.17792"
                        yFract="0.01223499"
                        z3="3.6247"
                        zFract="0.16475909"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="7.14358"
                        xFract="0.49124121"
                        y3="4.3667"
                        yFract="0.30028403"
                        z3="3.26118"
                        zFract="0.14823545"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="5.47642"
                        xFract="0.37659593"
                        y3="9.66201"
                        yFract="0.6644256"
                        z3="3.56127"
                        zFract="0.16187591"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95841"
                        xFract="0.68480808"
                        y3="13.01022"
                        yFract="0.89467132"
                        z3="3.64518"
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                  <bond atomRefs2="a117 a134" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a119 a131" order="S"/>
                  <bond atomRefs2="a119 a134" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a120 a125" order="S"/>
                  <bond atomRefs2="a120 a126" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a120 a127" order="S"/>
                  <bond atomRefs2="a121 a131" order="S"/>
                  <bond atomRefs2="a121 a127" order="S"/>
                  <bond atomRefs2="a121 a133" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a122 a133" order="S"/>
                  <bond atomRefs2="a122 a127" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a126 a127" order="S"/>
                  <bond atomRefs2="a126 a128" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a132" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a134" order="S"/>
                  <bond atomRefs2="a131 a132" order="S"/>
                  <bond atomRefs2="a132 a133" order="S"/>
                  <bond atomRefs2="a135 a136" order="S"/>
                  <bond atomRefs2="a136 a138" order="S"/>
                  <bond atomRefs2="a136 a139" order="S"/>
                  <bond atomRefs2="a136 a140" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a141" order="S"/>
                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a141" order="S"/>
                  <bond atomRefs2="a139 a141" order="S"/>
                  <bond atomRefs2="a139 a140" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
               </bondArray>
               <formula concise="Cu141">
                  <atomArray count="141" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8959.986000000015</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
