<?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">2024-10-14T13:47:56.000</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="13.34597904"
                        xFract="0.9177604"
                        y3="13.590043"
                        yFract="0.9345439"
                        z3="2.64761992"
                        zFract="0.12034636"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="14.4319"
                        xFract="0.99243572"
                        y3="11.58069997"
                        yFract="0.79636779"
                        z3="1.60595996"
                        zFract="0.07299818"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.35426894"
                        xFract="0.91833047"
                        y3="2.57545"
                        yFract="0.17710548"
                        z3="0.35469302"
                        zFract="0.01612241"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.09133106"
                        xFract="0.96901588"
                        y3="8.4889"
                        yFract="0.58375457"
                        z3="1.8109201"
                        zFract="0.08231455"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.42600004"
                        xFract="0.71696276"
                        y3="13.80761497"
                        yFract="0.94950563"
                        z3="0.47319602"
                        zFract="0.02150891"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.07230005"
                        xFract="0.69263994"
                        y3="10.43639997"
                        yFract="0.71767793"
                        z3="0.7100489"
                        zFract="0.03227495"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.78289998"
                        xFract="0.74150563"
                        y3="2.82162996"
                        yFract="0.19403449"
                        z3="0.42944792"
                        zFract="0.01952036"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="9.91715006"
                        xFract="0.68197077"
                        y3="7.18037005"
                        yFract="0.49377114"
                        z3="0.988713"
                        zFract="0.0449415"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="11.82109995"
                        xFract="0.81289933"
                        y3="11.98880004"
                        yFract="0.82443153"
                        z3="1.58364998"
                        zFract="0.07198409"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.03889994"
                        xFract="0.82787674"
                        y3="0.88280306"
                        yFract="0.06070755"
                        z3="1.50154994"
                        zFract="0.06825227"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.52879994"
                        xFract="0.8615656"
                        y3="6.81574996"
                        yFract="0.46869738"
                        z3="0.83313406"
                        zFract="0.03786973"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="11.53759996"
                        xFract="0.79340394"
                        y3="8.83270001"
                        yFract="0.6073966"
                        z3="1.94574996"
                        zFract="0.08844318"/>
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                        id="a13"
                        x3="1.37564998"
                        xFract="0.09459906"
                        y3="13.36439999"
                        yFract="0.91902715"
                        z3="2.4640"
                        zFract="0.1120"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.10665407"
                        xFract="0.00733426"
                        y3="0.74314601"
                        yFract="0.05110378"
                        z3="1.45998996"
                        zFract="0.06636318"/>
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                        id="a15"
                        x3="2.97588998"
                        xFract="0.20464246"
                        y3="6.06064004"
                        yFract="0.41677088"
                        z3="0.6138671"
                        zFract="0.02790305"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.38379999"
                        xFract="0.16392632"
                        y3="11.18430002"
                        yFract="0.76910863"
                        z3="1.49096002"
                        zFract="0.06777091"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="4.14327001"
                        xFract="0.28491946"
                        y3="1.74820994"
                        yFract="0.12021882"
                        z3="2.34773"
                        zFract="0.106715"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.90619997"
                        xFract="0.26861691"
                        y3="13.0119"
                        yFract="0.89478685"
                        z3="2.33934998"
                        zFract="0.10633409"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.96908001"
                        xFract="0.20417416"
                        y3="3.72217006"
                        yFract="0.25596176"
                        z3="1.38672006"
                        zFract="0.06303273"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="4.67323003"
                        xFract="0.32136312"
                        y3="7.68464006"
                        yFract="0.52844818"
                        z3="1.49443008"
                        zFract="0.06792864"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.45796995"
                        xFract="0.44409399"
                        y3="12.66220005"
                        yFract="0.8707391"
                        z3="2.10051006"
                        zFract="0.09547773"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.72997995"
                        xFract="0.46279925"
                        y3="1.46465003"
                        yFract="0.10071931"
                        z3="1.96587006"
                        zFract="0.08935773"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.49908004"
                        xFract="0.37815419"
                        y3="3.42291"
                        yFract="0.2353826"
                        z3="0.9925201"
                        zFract="0.04511455"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.92473"
                        xFract="0.33865797"
                        y3="10.9131"
                        yFract="0.75045907"
                        z3="1.24058"
                        zFract="0.05639"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.87441999"
                        xFract="0.54149874"
                        y3="14.13745403"
                        yFract="0.97218761"
                        z3="0.69405908"
                        zFract="0.03154814"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.48935995"
                        xFract="0.51501939"
                        y3="10.67220006"
                        yFract="0.73389315"
                        z3="0.96382506"
                        zFract="0.04381023"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.12973007"
                        xFract="0.5590556"
                        y3="3.08358002"
                        yFract="0.21204796"
                        z3="0.66879406"
                        zFract="0.03039973"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.27262007"
                        xFract="0.50011488"
                        y3="7.41246995"
                        yFract="0.50973191"
                        z3="1.2379499"
                        zFract="0.05627045"/>
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                        id="a29"
                        x3="9.07393994"
                        xFract="0.6239859"
                        y3="12.32920001"
                        yFract="0.84783975"
                        z3="1.88984994"
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                        id="a30"
                        x3="9.40946997"
                        xFract="0.64705923"
                        y3="1.20551005"
                        yFract="0.08289908"
                        z3="1.69481004"
                        zFract="0.07703682"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="9.74384"
                        xFract="0.67005279"
                        y3="4.73572995"
                        yFract="0.32566104"
                        z3="1.67413994"
                        zFract="0.07609727"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.85874004"
                        xFract="0.60918729"
                        y3="9.03139005"
                        yFract="0.62105988"
                        z3="2.26261992"
                        zFract="0.10284636"/>
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                        id="a33"
                        x3="0.08125242"
                        xFract="0.00558747"
                        y3="12.04900001"
                        yFract="0.82857129"
                        z3="4.2749201"
                        zFract="0.19431455"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="13.60059999"
                        xFract="0.93526987"
                        y3="2.46671004"
                        yFract="0.16962778"
                        z3="2.85973996"
                        zFract="0.12998818"/>
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                        id="a35"
                        x3="0.49021701"
                        xFract="0.03371066"
                        y3="6.38847"
                        yFract="0.4393147"
                        z3="0.75548792"
                        zFract="0.03434036"/>
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                        id="a36"
                        x3="1.03218995"
                        xFract="0.07098041"
                        y3="9.91504003"
                        yFract="0.68182567"
                        z3="3.14232996"
                        zFract="0.14283318"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="12.08190004"
                        xFract="0.83083372"
                        y3="12.43969998"
                        yFract="0.85543848"
                        z3="4.42879008"
                        zFract="0.20130864"/>
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                        id="a38"
                        x3="10.97880001"
                        xFract="0.75497705"
                        y3="2.78722993"
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                        z3="2.89568994"
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                        id="a39"
                        x3="11.31309994"
                        xFract="0.77796579"
                        y3="6.31374994"
                        yFract="0.43417644"
                        z3="2.87815"
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                        id="a40"
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                        id="a43"
                        x3="12.3798"
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                        id="a45"
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                        id="a49"
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                        id="a50"
                        x3="1.65129996"
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                        z3="2.7827701"
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                        id="a51"
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                        id="a59"
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                        id="a60"
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                        id="a61"
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                        z3="2.91205992"
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                        id="a62"
                        x3="10.50280003"
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                        y3="10.74300006"
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                        z3="3.25496996"
                        zFract="0.14795318"/>
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                        id="a63"
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                  <bond atomRefs2="a105 a118" order="S"/>
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                  <bond atomRefs2="a106 a127" order="S"/>
                  <bond atomRefs2="a106 a129" order="S"/>
                  <bond atomRefs2="a107 a129" order="S"/>
                  <bond atomRefs2="a107 a132" order="S"/>
                  <bond atomRefs2="a107 a108" order="S"/>
                  <bond atomRefs2="a107 a133" order="S"/>
                  <bond atomRefs2="a108 a137" order="S"/>
                  <bond atomRefs2="a108 a129" order="S"/>
                  <bond atomRefs2="a109 a117" order="S"/>
                  <bond atomRefs2="a109 a121" order="S"/>
                  <bond atomRefs2="a109 a119" order="S"/>
                  <bond atomRefs2="a109 a113" order="S"/>
                  <bond atomRefs2="a110 a113" order="S"/>
                  <bond atomRefs2="a110 a112" order="S"/>
                  <bond atomRefs2="a110 a111" order="S"/>
                  <bond atomRefs2="a111 a113" order="S"/>
                  <bond atomRefs2="a111 a123" order="S"/>
                  <bond atomRefs2="a111 a115" order="S"/>
                  <bond atomRefs2="a111 a121" order="S"/>
                  <bond atomRefs2="a112 a113" order="S"/>
                  <bond atomRefs2="a112 a141" order="S"/>
                  <bond atomRefs2="a112 a142" order="S"/>
                  <bond atomRefs2="a112 a115" order="S"/>
                  <bond atomRefs2="a113 a123" order="S"/>
                  <bond atomRefs2="a113 a141" order="S"/>
                  <bond atomRefs2="a113 a121" order="S"/>
                  <bond atomRefs2="a113 a119" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a114 a142" order="S"/>
                  <bond atomRefs2="a115 a141" order="S"/>
                  <bond atomRefs2="a115 a142" order="S"/>
                  <bond atomRefs2="a115 a125" order="S"/>
                  <bond atomRefs2="a115 a123" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a120" order="S"/>
                  <bond atomRefs2="a116 a128" order="S"/>
                  <bond atomRefs2="a117 a119" order="S"/>
                  <bond atomRefs2="a117 a120" order="S"/>
                  <bond atomRefs2="a117 a118" order="S"/>
                  <bond atomRefs2="a118 a121" order="S"/>
                  <bond atomRefs2="a118 a120" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a118 a130" order="S"/>
                  <bond atomRefs2="a118 a124" order="S"/>
                  <bond atomRefs2="a119 a143" order="S"/>
                  <bond atomRefs2="a119 a144" order="S"/>
                  <bond atomRefs2="a120 a143" order="S"/>
                  <bond atomRefs2="a120 a130" order="S"/>
                  <bond atomRefs2="a120 a128" order="S"/>
                  <bond atomRefs2="a121 a124" order="S"/>
                  <bond atomRefs2="a121 a122" order="S"/>
                  <bond atomRefs2="a122 a126" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a134" order="S"/>
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                  <bond atomRefs2="a123 a144" order="S"/>
                  <bond atomRefs2="a123 a141" order="S"/>
                  <bond atomRefs2="a123 a148" order="S"/>
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                  <bond atomRefs2="a124 a144" order="S"/>
                  <bond atomRefs2="a124 a152" order="S"/>
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                  <bond atomRefs2="a124 a143" order="S"/>
                  <bond atomRefs2="a124 a132" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
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                  <bond atomRefs2="a125 a149" order="S"/>
                  <bond atomRefs2="a126 a145" order="S"/>
                  <bond atomRefs2="a126 a134" order="S"/>
                  <bond atomRefs2="a126 a156" order="S"/>
                  <bond atomRefs2="a126 a149" order="S"/>
                  <bond atomRefs2="a127 a131" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a137" order="S"/>
                  <bond atomRefs2="a128 a130" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
                  <bond atomRefs2="a129 a135" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a132" order="S"/>
                  <bond atomRefs2="a129 a138" order="S"/>
                  <bond atomRefs2="a129 a139" order="S"/>
                  <bond atomRefs2="a129 a137" order="S"/>
                  <bond atomRefs2="a130 a131" order="S"/>
                  <bond atomRefs2="a130 a151" order="S"/>
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                  <bond atomRefs2="a131 a138" order="S"/>
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                  <bond atomRefs2="a132 a134" order="S"/>
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                  <bond atomRefs2="a133 a134" order="S"/>
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                  <bond atomRefs2="a133 a139" order="S"/>
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                  <bond atomRefs2="a139 a140" order="S"/>
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                  <bond atomRefs2="a141 a146" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a143 a152" order="S"/>
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                  <bond atomRefs2="a144 a145" order="S"/>
                  <bond atomRefs2="a144 a146" order="S"/>
                  <bond atomRefs2="a144 a147" order="S"/>
                  <bond atomRefs2="a145 a152" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a154" order="S"/>
                  <bond atomRefs2="a145 a156" order="S"/>
                  <bond atomRefs2="a145 a148" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a148" order="S"/>
                  <bond atomRefs2="a146 a150" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a147 a152" order="S"/>
                  <bond atomRefs2="a147 a154" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a149 a156" order="S"/>
                  <bond atomRefs2="a150 a154" order="S"/>
                  <bond atomRefs2="a150 a162" order="S"/>
                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a151 a159" order="S"/>
                  <bond atomRefs2="a152 a155" order="S"/>
                  <bond atomRefs2="a152 a154" order="S"/>
                  <bond atomRefs2="a153 a160" order="S"/>
                  <bond atomRefs2="a153 a159" order="S"/>
                  <bond atomRefs2="a153 a155" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a158" order="S"/>
                  <bond atomRefs2="a153 a161" order="S"/>
                  <bond atomRefs2="a153 a156" order="S"/>
                  <bond atomRefs2="a154 a158" order="S"/>
                  <bond atomRefs2="a154 a162" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a155 a160" order="S"/>
                  <bond atomRefs2="a155 a159" order="S"/>
                  <bond atomRefs2="a155 a163" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a157 a161" order="S"/>
                  <bond atomRefs2="a158 a160" order="S"/>
                  <bond atomRefs2="a158 a163" order="S"/>
                  <bond atomRefs2="a158 a161" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a163" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
               </bondArray>
               <formula concise="Cu163">
                  <atomArray count="163" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10357.998000000021</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1793.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <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>
               </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>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE|Cu|22Jun2005</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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                          units="nonsi2:ev.angstrom-1">0.034932 -0.015323 -0.099976 0.055477 0.034572 0.040382 -0.062366 -0.005152 0.011541 0.012496 -0.082679 0.008397 -0.037662 -0.011425 0.000655 -0.014180 0.024302 0.016783 0.040169 -0.043222 0.052007 0.025531 0.033957 0.022377 0.005982 0.028961 0.007227 0.008536 0.007221 -0.044839 0.030542 0.039435 0.037719 0.023325 -0.033857 -0.012675 0.011003 -0.078400 -0.024217 -0.042515 -0.001007 -0.019654 -0.021169 0.021100 0.051360 0.010132 0.053421 -0.011996 0.020695 0.015781 -0.008602 0.014391 -0.086117 0.007244 0.035758 -0.047166 0.002383 -0.044674 0.014882 0.003781 -0.016347 -0.003384 0.031867 -0.018883 0.005158 -0.040804 -0.018999 -0.045883 0.050691 -0.030390 0.046323 0.052114 0.030729 0.009789 0.020816 0.018820 0.023560 0.009528 -0.020467 -0.041828 0.089070 0.029677 0.030543 0.036038 -0.021508 -0.018585 -0.053580 0.008398 -0.005548 -0.083706 0.000597 0.015410 -0.054033 0.009008 -0.032934 -0.058020 0.019871 0.004148 0.076283 0.029376 -0.001143 -0.054587 0.014609 0.028816 0.010785 -0.010041 -0.039217 -0.070276 -0.024188 -0.030803 0.017763 0.016304 0.009005 -0.008454 -0.004444 -0.015556 -0.001920 -0.036062 -0.019616 -0.000205 -0.005918 0.004116 0.025075 -0.030149 -0.026433 -0.093608 -0.023336 -0.006974 -0.062275 -0.011883 -0.001436 -0.026945 0.014505 -0.014555 0.013976 0.046631 0.010513 0.005930 -0.012006 -0.022449 0.012231 -0.005754 -0.045266 0.011651 0.022708 -0.014764 -0.054787 0.023277 0.016131 -0.085679 -0.008375 -0.005858 -0.055942 -0.001183 -0.029528 -0.079210 0.001693 -0.009774 -0.089464 -0.010938 0.043957 0.057213 0.021060 -0.023582 -0.016671 -0.005492 -0.032195 0.020213 -0.023039 -0.033183 0.017881 0.002448 -0.043051 -0.004694 0.042816 0.002725 -0.045489 -0.003899 -0.012520 -0.032764 0.003721 -0.007759 -0.027414 0.008618 0.004619 0.052941 -0.020406 -0.035399 -0.046303 -0.021814 -0.026285 -0.001488 0.008629 -0.038712 0.006225 -0.041782 0.037811 0.044009 0.039678 -0.040408 0.025489 0.022019 -0.024536 0.005607 0.003551 -0.035418 0.034977 -0.034084 0.009793 0.044603 -0.008356 0.027503 -0.018657 0.007870 0.024547 0.031829 -0.050470 0.047141 0.020322 -0.005643 0.026076 0.057197 -0.021964 0.028070 -0.013079 -0.037230 -0.012814 0.008853 0.005906 -0.044712 0.016331 -0.012591 0.044454 -0.035205 -0.053868 -0.003915 -0.022055 0.013759 0.068901 -0.018771 0.047404 0.017194 0.034699 0.053464 0.004800 -0.002463 0.002742 0.018159 0.038874 -0.051430 0.005088 0.031973 0.015260 0.012369 0.054801 0.042502 0.043379 0.010880 -0.025288 -0.047363 0.002217 -0.050208 0.035748 0.021469 0.034337 0.015307 0.034560 0.043642 0.032758 0.071375 0.013279 -0.022168 0.001341 0.004364 -0.028510 0.023814 -0.005061 0.002672 -0.102603 -0.006513 -0.014472 -0.012742 -0.011537 0.013893 0.041593 0.041819 0.002290 0.033966 0.324609 -0.015378 0.531141 -0.487435 0.569084 -0.362124 0.461834 -0.515167 0.088589 0.234980 0.230737 0.801741 0.932074 -1.266568 -0.041459 0.521374 0.111125 0.160368 0.037572 0.113530 -0.230408 0.383122 -0.010960 0.384155 0.696378 0.552242 0.584346 -0.168163 0.416126 0.380872 -0.226566 -0.398706 0.214689 0.172683 0.360132 0.474969 0.749614 -0.560808 -0.488947 0.244255 0.981973 0.525122 -0.035911 -0.090696 -0.070659 0.569766 0.118238 0.027611 0.057966 0.081488 0.392915 -0.569979 0.274982 -0.358889 -0.872743 -0.057868 0.192027 -0.548679 0.247428 -0.217999 -0.065604 0.195037 -0.617128 0.070547 0.646947 0.673805 -0.110130 0.719099 -0.047477 -0.088923 -0.633223 -0.290070 -1.081380 -0.091691 0.355358 -0.159161 0.455964 -0.000639 0.261878 0.729616 -0.191032 -0.390811 -0.097359 0.261877 -0.364149 -0.525931 -0.275908 -0.077874 -0.274211 0.274690 -0.388090 0.058555 -0.212920 0.024237 -0.006774 -0.150950 0.665112 0.428083 0.261221 -0.693937 0.159462 -0.223537 0.150189 -0.597485 0.056304 -0.454390 -1.032826 0.276956 -0.109256 0.943409 -1.001013 0.055140 -0.084371 0.442555 -0.752990 -0.782495 1.194279 0.003728 -0.286336 -0.090218 0.055266 -0.335913 -0.527221 0.298184 0.159047 -0.224601 1.153503 0.456617 -0.977187 -0.333514 -0.318135 0.521468 -0.169999 0.462102 -0.274118 0.275630 0.486393 -0.578283 0.356826 -0.509830 -0.063562 -0.145887 -0.367152 -0.241835 -0.137003 0.123949 -0.449220 0.325060 0.397930 1.035702 -0.297315 -0.270373 0.526594 -0.266673 -0.384312 -1.555360 -0.719114 -0.241090 -0.042111 0.194169 0.042949 0.196131 -0.353867 -0.584533 0.011688 0.166033 0.867215 -0.493073 0.046909 0.128855 0.319563 -0.748953 0.136127 0.311847 0.566036 0.064399 0.052828 -0.026324 0.477349 0.176391 -0.272157 -0.172341 0.654463 0.137196 -0.325598 -0.012759 0.173537 -0.183071 -0.277523 -0.194275 -0.213161 -0.336765 -0.070053 -0.164187 -0.053878 0.745386 -0.021970 -0.798974 0.200562 -0.459182 -0.559489</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">-561.82646135</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-561.80220381</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-561.81433258</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6501</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="13.34598"
                        xFract="0.91776047"
                        y3="13.59004"
                        yFract="0.93454369"
                        z3="2.64762"
                        zFract="0.12034636"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="14.4319"
                        xFract="0.99243572"
                        y3="11.5807"
                        yFract="0.79636779"
                        z3="1.60596"
                        zFract="0.07299818"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="13.35427"
                        xFract="0.91833054"
                        y3="2.57545"
                        yFract="0.17710548"
                        z3="0.35469"
                        zFract="0.01612227"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.09133"
                        xFract="0.96901581"
                        y3="8.4889"
                        yFract="0.58375457"
                        z3="1.81092"
                        zFract="0.08231455"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.4260"
                        xFract="0.71696276"
                        y3="13.80762"
                        yFract="0.94950598"
                        z3="0.4732"
                        zFract="0.02150909"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.0723"
                        xFract="0.69263994"
                        y3="10.4364"
                        yFract="0.71767793"
                        z3="0.71005"
                        zFract="0.032275"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.7829"
                        xFract="0.74150563"
                        y3="2.82163"
                        yFract="0.19403449"
                        z3="0.42945"
                        zFract="0.01952045"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="9.91715"
                        xFract="0.68197077"
                        y3="7.18037"
                        yFract="0.49377114"
                        z3="0.98871"
                        zFract="0.04494136"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="11.8211"
                        xFract="0.81289933"
                        y3="11.9888"
                        yFract="0.82443153"
                        z3="1.58365"
                        zFract="0.07198409"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="12.0389"
                        xFract="0.82787674"
                        y3="0.8828"
                        yFract="0.06070734"
                        z3="1.50155"
                        zFract="0.06825227"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.5288"
                        xFract="0.8615656"
                        y3="6.81575"
                        yFract="0.46869738"
                        z3="0.83313"
                        zFract="0.03786955"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="11.5376"
                        xFract="0.79340394"
                        y3="8.8327"
                        yFract="0.6073966"
                        z3="1.94575"
                        zFract="0.08844318"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.37565"
                        xFract="0.09459906"
                        y3="13.3644"
                        yFract="0.91902715"
                        z3="2.4640"
                        zFract="0.1120"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.10665"
                        xFract="0.00733398"
                        y3="0.74315"
                        yFract="0.05110405"
                        z3="1.45999"
                        zFract="0.06636318"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.97589"
                        xFract="0.20464246"
                        y3="6.06064"
                        yFract="0.41677088"
                        z3="0.61387"
                        zFract="0.02790318"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.3838"
                        xFract="0.16392632"
                        y3="11.1843"
                        yFract="0.76910863"
                        z3="1.49096"
                        zFract="0.06777091"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="4.14327"
                        xFract="0.28491946"
                        y3="1.74821"
                        yFract="0.12021882"
                        z3="2.34773"
                        zFract="0.106715"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.9062"
                        xFract="0.26861691"
                        y3="13.0119"
                        yFract="0.89478685"
                        z3="2.33935"
                        zFract="0.10633409"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.96908"
                        xFract="0.20417416"
                        y3="3.72217"
                        yFract="0.25596176"
                        z3="1.38672"
                        zFract="0.06303273"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="4.67323"
                        xFract="0.32136312"
                        y3="7.68464"
                        yFract="0.52844818"
                        z3="1.49443"
                        zFract="0.06792864"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.45797"
                        xFract="0.44409399"
                        y3="12.6622"
                        yFract="0.8707391"
                        z3="2.10051"
                        zFract="0.09547773"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.72998"
                        xFract="0.46279925"
                        y3="1.46465"
                        yFract="0.10071931"
                        z3="1.96587"
                        zFract="0.08935773"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.49908"
                        xFract="0.37815419"
                        y3="3.42291"
                        yFract="0.2353826"
                        z3="0.99252"
                        zFract="0.04511455"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.92473"
                        xFract="0.33865797"
                        y3="10.9131"
                        yFract="0.75045907"
                        z3="1.24058"
                        zFract="0.05639"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.87442"
                        xFract="0.54149874"
                        y3="14.13745"
                        yFract="0.97218733"
                        z3="0.69406"
                        zFract="0.03154818"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.48936"
                        xFract="0.51501939"
                        y3="10.6722"
                        yFract="0.73389315"
                        z3="0.96383"
                        zFract="0.04381045"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="8.12973"
                        xFract="0.5590556"
                        y3="3.08358"
                        yFract="0.21204796"
                        z3="0.66879"
                        zFract="0.03039955"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.27262"
                        xFract="0.50011487"
                        y3="7.41247"
                        yFract="0.50973191"
                        z3="1.23795"
                        zFract="0.05627045"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="9.07394"
                        xFract="0.6239859"
                        y3="12.3292"
                        yFract="0.84783975"
                        z3="1.88985"
                        zFract="0.08590227"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="9.40947"
                        xFract="0.64705923"
                        y3="1.20551"
                        yFract="0.08289908"
                        z3="1.69481"
                        zFract="0.07703682"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="9.74384"
                        xFract="0.67005279"
                        y3="4.73573"
                        yFract="0.32566104"
                        z3="1.67414"
                        zFract="0.07609727"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.85874"
                        xFract="0.60918729"
                        y3="9.03139"
                        yFract="0.62105988"
                        z3="2.26262"
                        zFract="0.10284636"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="0.08125"
                        xFract="0.0055873"
                        y3="12.0490"
                        yFract="0.82857129"
                        z3="4.27492"
                        zFract="0.19431455"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="13.6006"
                        xFract="0.93526987"
                        y3="2.46671"
                        yFract="0.16962778"
                        z3="2.85974"
                        zFract="0.12998818"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.49022"
                        xFract="0.03371087"
                        y3="6.38847"
                        yFract="0.4393147"
                        z3="0.75549"
                        zFract="0.03434045"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.03219"
                        xFract="0.07098041"
                        y3="9.91504"
                        yFract="0.68182567"
                        z3="3.14233"
                        zFract="0.14283318"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="12.0819"
                        xFract="0.83083372"
                        y3="12.4397"
                        yFract="0.85543848"
                        z3="4.42879"
                        zFract="0.20130864"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.9788"
                        xFract="0.75497705"
                        y3="2.78723"
                        yFract="0.19166891"
                        z3="2.89569"
                        zFract="0.13162227"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.3131"
                        xFract="0.77796579"
                        y3="6.31375"
                        yFract="0.43417644"
                        z3="2.87815"
                        zFract="0.130825"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.3600"
                        xFract="0.71242415"
                        y3="8.27982"
                        yFract="0.56937681"
                        z3="4.15015"
                        zFract="0.18864318"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.2067"
                        xFract="0.83941581"
                        y3="0.87154"
                        yFract="0.05993303"
                        z3="4.12932"
                        zFract="0.18769636"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="13.0611"
                        xFract="0.89817018"
                        y3="10.3984"
                        yFract="0.71506479"
                        z3="3.15444"
                        zFract="0.14338364"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.3798"
                        xFract="0.85131935"
                        y3="4.45094"
                        yFract="0.30607694"
                        z3="1.55099"
                        zFract="0.07049955"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="13.9251"
                        xFract="0.9575847"
                        y3="5.98643"
                        yFract="0.41166769"
                        z3="2.89147"
                        zFract="0.13143045"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.27567"
                        xFract="0.01895695"
                        y3="0.53852"
                        yFract="0.0370323"
                        z3="4.0394"
                        zFract="0.18360909"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.5933"
                        xFract="0.17833297"
                        y3="11.6268"
                        yFract="0.79953794"
                        z3="3.95572"
                        zFract="0.17980545"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="0.45309"
                        xFract="0.03115755"
                        y3="4.02812"
                        yFract="0.27700096"
                        z3="1.5480"
                        zFract="0.07036364"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="2.06659"
                        xFract="0.1421128"
                        y3="8.04505"
                        yFract="0.55323242"
                        z3="1.79068"
                        zFract="0.08139455"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="2.81086"
                        xFract="0.19329387"
                        y3="0.2437"
                        yFract="0.01675847"
                        z3="3.88258"
                        zFract="0.17648091"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="1.6513"
                        xFract="0.11355463"
                        y3="2.15053"
                        yFract="0.14788509"
                        z3="2.78277"
                        zFract="0.12648955"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="4.58418"
                        xFract="0.31523943"
                        y3="5.31848"
                        yFract="0.3657349"
                        z3="2.36385"
                        zFract="0.10744773"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="3.66863"
                        xFract="0.25227998"
                        y3="9.55688"
                        yFract="0.65719615"
                        z3="2.84193"
                        zFract="0.12917864"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="5.43314"
                        xFract="0.3736197"
                        y3="14.51307"
                        yFract="0.99801752"
                        z3="3.50316"
                        zFract="0.15923455"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="5.21956"
                        xFract="0.35893249"
                        y3="11.2494"
                        yFract="0.77358535"
                        z3="3.77443"
                        zFract="0.171565"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="5.76105"
                        xFract="0.39616903"
                        y3="3.39055"
                        yFract="0.23315731"
                        z3="3.46169"
                        zFract="0.15734955"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.16904"
                        xFract="0.4242252"
                        y3="6.88592"
                        yFract="0.47352275"
                        z3="3.4450"
                        zFract="0.15659091"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="6.80535"
                        xFract="0.46798221"
                        y3="12.8199"
                        yFract="0.88158362"
                        z3="4.8330"
                        zFract="0.21968182"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="8.01768"
                        xFract="0.55135027"
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</module>
