<?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="13.21334907"
                        xFract="0.90863986"
                        y3="2.23327999"
                        yFract="0.15357554"
                        z3="0.4990029"
                        zFract="0.02268195"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.46566905"
                        xFract="0.9259911"
                        y3="12.39530007"
                        yFract="0.85238524"
                        z3="1.2315501"
                        zFract="0.05597955"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.13730097"
                        xFract="0.00944175"
                        y3="3.59029002"
                        yFract="0.24689279"
                        z3="2.09732006"
                        zFract="0.09533273"/>
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                        id="a4"
                        x3="14.12938299"
                        xFract="0.97163259"
                        y3="8.00612"
                        yFract="0.55055533"
                        z3="1.61482992"
                        zFract="0.07340136"/>
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                        id="a5"
                        x3="10.33590004"
                        xFract="0.71076687"
                        y3="13.61101097"
                        yFract="0.9359858"
                        z3="2.15507996"
                        zFract="0.09795818"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.08929997"
                        xFract="0.76257578"
                        y3="11.31450004"
                        yFract="0.77806207"
                        z3="1.51850006"
                        zFract="0.06902273"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.30340006"
                        xFract="0.70853195"
                        y3="3.53035994"
                        yFract="0.24277159"
                        z3="1.46370994"
                        zFract="0.06653227"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="9.44466006"
                        xFract="0.64947914"
                        y3="7.89921"
                        yFract="0.54320347"
                        z3="1.0037599"
                        zFract="0.04562545"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.85389994"
                        xFract="0.88392169"
                        y3="0.11380098"
                        yFract="0.00782573"
                        z3="2.00019006"
                        zFract="0.09091773"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.00110001"
                        xFract="0.75651055"
                        y3="1.13891993"
                        yFract="0.07831989"
                        z3="0.8332379"
                        zFract="0.03787445"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="11.72630001"
                        xFract="0.80638024"
                        y3="6.88731006"
                        yFract="0.47361834"
                        z3="1.83449002"
                        zFract="0.08338591"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.20840003"
                        xFract="0.90829953"
                        y3="10.21649999"
                        yFract="0.70255611"
                        z3="2.36478"
                        zFract="0.10749"/>
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                        id="a13"
                        x3="0.69294606"
                        xFract="0.04765169"
                        y3="1.18530103"
                        yFract="0.08150937"
                        z3="1.4023801"
                        zFract="0.06374455"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.07107994"
                        xFract="0.14242156"
                        y3="2.55704999"
                        yFract="0.17584017"
                        z3="3.29315998"
                        zFract="0.14968909"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.60052997"
                        xFract="0.11006334"
                        y3="6.95712005"
                        yFract="0.47841895"
                        z3="2.71570992"
                        zFract="0.12344136"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.00451003"
                        xFract="0.06907695"
                        y3="11.29409993"
                        yFract="0.77665922"
                        z3="2.13936008"
                        zFract="0.09724364"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.61029995"
                        xFract="0.179502"
                        y3="0.19844195"
                        yFract="0.01364622"
                        z3="2.61432996"
                        zFract="0.11883318"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="1.28287004"
                        xFract="0.08821888"
                        y3="13.39469993"
                        yFract="0.92111078"
                        z3="0.83477504"
                        zFract="0.03794432"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.40513005"
                        xFract="0.16539312"
                        y3="4.71805995"
                        yFract="0.32444593"
                        z3="1.99124002"
                        zFract="0.09051091"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.90935003"
                        xFract="0.13129991"
                        y3="9.09679006"
                        yFract="0.62555723"
                        z3="1.4208799"
                        zFract="0.06458545"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.27660002"
                        xFract="0.22532133"
                        y3="12.42480006"
                        yFract="0.85441386"
                        z3="1.96851006"
                        zFract="0.08947773"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.56512004"
                        xFract="0.38269555"
                        y3="13.50834894"
                        yFract="0.92892606"
                        z3="1.75254992"
                        zFract="0.07966136"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="7.10155993"
                        xFract="0.48835162"
                        y3="6.73966995"
                        yFract="0.4634656"
                        z3="1.32226006"
                        zFract="0.06010273"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.15401996"
                        xFract="0.2856587"
                        y3="10.21360005"
                        yFract="0.70235669"
                        z3="1.21057002"
                        zFract="0.05502591"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.97122003"
                        xFract="0.54815537"
                        y3="14.4617506"
                        yFract="0.99448845"
                        z3="1.42599996"
                        zFract="0.06481818"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.48969994"
                        xFract="0.44627596"
                        y3="11.24809998"
                        yFract="0.77349595"
                        z3="0.91802392"
                        zFract="0.04172836"/>
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                        id="a27"
                        x3="7.97667004"
                        xFract="0.54853015"
                        y3="4.29684003"
                        yFract="0.29547998"
                        z3="0.78336104"
                        zFract="0.03560732"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.33425998"
                        xFract="0.50435366"
                        y3="8.96429998"
                        yFract="0.61644631"
                        z3="0.1547491"
                        zFract="0.00703405"/>
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                        id="a29"
                        x3="8.86157993"
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                        id="a30"
                        x3="8.79677003"
                        xFract="0.60492581"
                        y3="1.96815994"
                        yFract="0.13534408"
                        z3="0.2815989"
                        zFract="0.01279995"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="9.33813003"
                        xFract="0.64215341"
                        y3="5.78453999"
                        yFract="0.39778436"
                        z3="2.21568996"
                        zFract="0.10071318"/>
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                        id="a32"
                        x3="8.63666998"
                        xFract="0.59391624"
                        y3="10.15360003"
                        yFract="0.69823068"
                        z3="1.86351"
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                        id="a33"
                        x3="13.61919006"
                        xFract="0.93654825"
                        y3="13.83759993"
                        yFract="0.9515676"
                        z3="5.1219399"
                        zFract="0.23281545"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="14.387284"
                        xFract="0.98936762"
                        y3="1.47585006"
                        yFract="0.1014895"
                        z3="3.61352002"
                        zFract="0.16425091"/>
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                        id="a35"
                        x3="13.86873006"
                        xFract="0.95370832"
                        y3="5.87805007"
                        yFract="0.40421475"
                        z3="2.89625006"
                        zFract="0.13164773"/>
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                        id="a36"
                        x3="0.70615898"
                        xFract="0.0485603"
                        y3="9.20002998"
                        yFract="0.63265671"
                        z3="3.58472004"
                        zFract="0.16294182"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.91493997"
                        xFract="0.61305198"
                        y3="13.83780003"
                        yFract="0.95158136"
                        z3="4.33138002"
                        zFract="0.19688091"/>
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                        id="a38"
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                        xFract="0.65563995"
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                        yFract="0.09504467"
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                        id="a39"
                        x3="11.45449999"
                        xFract="0.78768942"
                        y3="4.82324993"
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                        id="a40"
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                        id="a42"
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                        id="a43"
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                        id="a51"
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                        id="a62"
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                        z3="3.63875996"
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                        id="a63"
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                  <bond atomRefs2="a111 a133" order="S"/>
                  <bond atomRefs2="a111 a123" order="S"/>
                  <bond atomRefs2="a111 a137" order="S"/>
                  <bond atomRefs2="a112 a133" order="S"/>
                  <bond atomRefs2="a112 a131" order="S"/>
                  <bond atomRefs2="a112 a134" order="S"/>
                  <bond atomRefs2="a112 a115" order="S"/>
                  <bond atomRefs2="a112 a114" order="S"/>
                  <bond atomRefs2="a113 a134" order="S"/>
                  <bond atomRefs2="a113 a115" order="S"/>
                  <bond atomRefs2="a113 a137" order="S"/>
                  <bond atomRefs2="a114 a115" order="S"/>
                  <bond atomRefs2="a115 a134" order="S"/>
                  <bond atomRefs2="a116 a117" order="S"/>
                  <bond atomRefs2="a116 a121" order="S"/>
                  <bond atomRefs2="a116 a129" order="S"/>
                  <bond atomRefs2="a116 a130" order="S"/>
                  <bond atomRefs2="a117 a121" order="S"/>
                  <bond atomRefs2="a117 a141" order="S"/>
                  <bond atomRefs2="a118 a119" order="S"/>
                  <bond atomRefs2="a118 a121" order="S"/>
                  <bond atomRefs2="a118 a120" order="S"/>
                  <bond atomRefs2="a119 a122" order="S"/>
                  <bond atomRefs2="a119 a132" order="S"/>
                  <bond atomRefs2="a119 a130" order="S"/>
                  <bond atomRefs2="a119 a133" order="S"/>
                  <bond atomRefs2="a119 a125" order="S"/>
                  <bond atomRefs2="a120 a122" order="S"/>
                  <bond atomRefs2="a120 a142" order="S"/>
                  <bond atomRefs2="a120 a125" order="S"/>
                  <bond atomRefs2="a120 a141" order="S"/>
                  <bond atomRefs2="a120 a145" order="S"/>
                  <bond atomRefs2="a120 a121" order="S"/>
                  <bond atomRefs2="a121 a130" order="S"/>
                  <bond atomRefs2="a121 a142" order="S"/>
                  <bond atomRefs2="a121 a140" order="S"/>
                  <bond atomRefs2="a121 a141" order="S"/>
                  <bond atomRefs2="a122 a125" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a124" order="S"/>
                  <bond atomRefs2="a123 a126" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a135" order="S"/>
                  <bond atomRefs2="a123 a133" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a124 a146" order="S"/>
                  <bond atomRefs2="a124 a149" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a145" order="S"/>
                  <bond atomRefs2="a125 a142" order="S"/>
                  <bond atomRefs2="a125 a154" order="S"/>
                  <bond atomRefs2="a125 a146" order="S"/>
                  <bond atomRefs2="a125 a133" order="S"/>
                  <bond atomRefs2="a125 a132" order="S"/>
                  <bond atomRefs2="a126 a156" order="S"/>
                  <bond atomRefs2="a126 a138" order="S"/>
                  <bond atomRefs2="a126 a137" order="S"/>
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                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a129 a130" order="S"/>
                  <bond atomRefs2="a129 a140" order="S"/>
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                  <bond atomRefs2="a130 a131" order="S"/>
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                  <bond atomRefs2="a131 a132" order="S"/>
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                  <bond atomRefs2="a134 a136" order="S"/>
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                  <bond atomRefs2="a139 a157" order="S"/>
                  <bond atomRefs2="a140 a141" order="S"/>
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                  <bond atomRefs2="a140 a152" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
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                  <bond atomRefs2="a142 a154" order="S"/>
                  <bond atomRefs2="a142 a144" order="S"/>
                  <bond atomRefs2="a142 a152" order="S"/>
                  <bond atomRefs2="a142 a143" order="S"/>
                  <bond atomRefs2="a142 a148" order="S"/>
                  <bond atomRefs2="a142 a145" order="S"/>
                  <bond atomRefs2="a143 a159" order="S"/>
                  <bond atomRefs2="a143 a160" order="S"/>
                  <bond atomRefs2="a143 a148" order="S"/>
                  <bond atomRefs2="a143 a145" order="S"/>
                  <bond atomRefs2="a143 a144" order="S"/>
                  <bond atomRefs2="a144 a152" order="S"/>
                  <bond atomRefs2="a144 a153" order="S"/>
                  <bond atomRefs2="a144 a160" order="S"/>
                  <bond atomRefs2="a145 a147" order="S"/>
                  <bond atomRefs2="a145 a148" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a146 a156" order="S"/>
                  <bond atomRefs2="a146 a151" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a146 a155" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a148" order="S"/>
                  <bond atomRefs2="a146 a154" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a151" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a148 a160" order="S"/>
                  <bond atomRefs2="a148 a153" order="S"/>
                  <bond atomRefs2="a148 a154" order="S"/>
                  <bond atomRefs2="a148 a155" order="S"/>
                  <bond atomRefs2="a149 a151" order="S"/>
                  <bond atomRefs2="a149 a150" order="S"/>
                  <bond atomRefs2="a150 a156" order="S"/>
                  <bond atomRefs2="a150 a158" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a151 a156" order="S"/>
                  <bond atomRefs2="a151 a158" order="S"/>
                  <bond atomRefs2="a151 a155" order="S"/>
                  <bond atomRefs2="a152 a153" order="S"/>
                  <bond atomRefs2="a153 a154" order="S"/>
                  <bond atomRefs2="a153 a160" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a158" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a159 a161" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
               </bondArray>
               <formula concise="Cu161">
                  <atomArray count="161" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10230.90600000002</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">1771.0000</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>
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <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">0.003715 0.015503 0.034673 0.015858 -0.023085 0.029937 -0.050317 -0.047589 0.001544 0.028266 -0.023062 0.000773 0.026898 -0.017097 -0.056760 -0.006886 -0.014191 0.011735 0.019774 -0.021924 0.006381 -0.029767 0.004821 0.021158 0.026499 -0.010448 -0.032220 -0.029478 0.001558 0.009154 -0.013849 -0.011293 0.024741 0.005682 0.041664 -0.013885 0.014758 0.004050 -0.039698 -0.026732 -0.029808 -0.065909 0.013597 0.000315 -0.065606 -0.018212 -0.007936 -0.045091 0.008164 -0.058379 -0.032195 -0.004431 0.000999 0.024357 0.011578 -0.007127 -0.031872 -0.000991 -0.030752 0.001674 -0.060921 0.031005 0.019642 -0.008614 0.022788 -0.004170 -0.025022 -0.036046 -0.005073 0.014278 -0.030042 -0.002549 0.010559 -0.018918 0.016198 -0.001673 0.005475 0.035515 0.020385 -0.085540 0.019123 0.013969 -0.013999 0.043405 0.020781 0.032609 0.029003 -0.022334 0.069408 0.012993 0.016811 -0.026070 -0.076737 0.040925 0.012580 -0.068947 0.038492 -0.017778 -0.029118 -0.045500 0.003325 0.077177 0.059427 -0.015254 -0.062537 -0.049171 0.016943 -0.030548 0.022689 -0.002554 -0.021154 -0.005043 0.007109 -0.004261 -0.071470 -0.049984 -0.055318 0.008479 0.006694 -0.070361 0.027870 0.051883 -0.004889 -0.009267 0.009213 -0.029056 0.035854 -0.042444 0.042031 -0.041608 0.005619 -0.005381 0.027223 -0.046469 -0.000499 0.040249 0.008777 -0.026582 -0.042884 -0.004309 -0.004062 -0.009807 -0.009786 0.008021 -0.033252 0.005492 0.039048 0.042497 0.025031 -0.033824 0.011970 -0.025007 0.004246 -0.037742 -0.042614 -0.070089 -0.042672 0.036068 0.016981 0.007081 -0.035530 0.001854 -0.002894 -0.016752 -0.021967 0.006164 0.002168 0.035551 -0.024655 -0.015587 -0.040520 -0.029644 -0.035243 -0.078037 -0.036070 0.042411 -0.048957 -0.004840 0.051727 0.011933 0.065755 0.056869 -0.002574 -0.002916 -0.007735 0.054718 -0.009568 -0.016211 0.047475 -0.008772 0.011950 0.049035 -0.042508 -0.011974 -0.053316 0.021545 0.025675 0.000082 -0.028133 -0.054958 0.037229 -0.012614 0.026109 0.026695 0.001010 -0.027154 0.051885 0.018386 -0.013556 0.000604 -0.006619 -0.017447 -0.033597 0.010115 -0.023496 0.040692 -0.022561 0.027630 -0.013755 -0.070607 0.034328 -0.009942 -0.030824 -0.026102 0.007549 -0.044979 0.027987 0.007092 0.027568 0.040130 0.021338 0.008187 0.013747 0.005219 0.030312 0.003657 -0.009561 0.005439 0.025331 -0.000783 0.025459 0.010779 0.051329 0.002597 0.041638 -0.032138 -0.027453 0.028136 -0.041168 -0.016684 0.008487 0.031292 0.027228 0.007940 0.016266 0.005043 -0.004425 -0.018406 0.006496 -0.001729 -0.051501 -0.035966 0.028299 0.012065 0.056443 -0.018175 0.018208 0.003333 -0.008203 -0.026888 -0.024232 0.040758 0.074729 0.031931 0.008968 -0.017344 -0.062930 0.016925 0.016627 -0.014407 0.002036 -0.031068 -0.010779 0.034892 -0.034010 0.033899 0.017785 0.029610 0.738827 -0.091203 -0.336687 -0.094121 0.287262 -0.467237 0.122699 0.416910 -0.343538 0.426323 0.176353 -0.469262 -0.314456 0.584247 -0.351903 -0.041192 -0.656479 -0.304569 -0.145229 -0.242946 0.361186 -0.359499 0.261050 0.354489 -0.207041 -0.026021 -0.378528 -0.245427 0.345682 -0.256976 -0.628040 0.438187 0.203479 -0.702807 -0.196259 0.057846 0.257436 -0.307639 -0.217844 0.061750 0.145193 -0.655456 -0.547976 0.807307 0.005527 -0.988091 -0.525381 0.215534 0.410333 0.275914 0.768183 -0.045072 -0.134974 0.051628 -0.303078 0.159106 -0.590204 -0.304778 0.134177 -0.168869 0.021160 0.374999 -0.184103 0.121448 -1.105452 -0.051176 0.468778 -0.442319 -0.099443 -0.652545 -0.406849 0.089802 0.028860 0.422850 -0.619046 -0.085032 0.152917 -0.200497 0.301157 -0.080691 -0.099541 -0.486445 0.102334 0.247088 0.166949 0.462568 0.467591 0.290796 0.081856 0.373875 -0.372236 -0.194895 0.526429 -0.066898 -0.028567 -0.019630 0.300997 -0.278120 0.291322 -0.678415 -0.085119 0.618981 0.385121 -0.195344 -0.236284 0.240974 -0.034818 0.014355 0.672031 -0.241017 -0.507528 -0.029800 -0.182359 -0.290296 -0.112236 -0.627554 0.001890 -0.063630 -0.188673 -0.505153 0.642624 0.063913 0.108973 0.174492 0.036152 0.513202 0.830413 -0.141228 -0.300120 -0.198769 0.059077 0.607291 0.285355 0.152064 -0.427594 0.057992 0.390775 0.205864 -0.459133 0.078049 -0.307184 -0.007435 -0.236517 0.897267 -0.144380 0.012119 0.242817 0.255617 0.451921 -0.277236 -0.020750 0.502040 0.700246 0.212915 -0.614758 -0.757958 -0.445074 -0.007293 -0.130105 0.033056 -0.313812 -0.318589 0.240159 -0.317209 -0.258782 -0.360212 -0.092825 0.269670 0.281215 -0.265456 -0.176421 0.343197 0.578406 0.515442 0.307064 -0.266735 0.690901 -0.249053 0.348636 0.368026 0.968774 -0.141684 -0.176937 0.534792 0.638639 0.392344 -0.223275 0.079280 -0.691402 0.016505 -0.204705 0.505108 -0.380624 -0.096594 0.885080</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">-558.15462108</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-558.12762692</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-558.14112400</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5926</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="13.21335"
                        xFract="0.90863992"
                        y3="2.23328"
                        yFract="0.15357554"
                        z3="0.4990"
                        zFract="0.02268182"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.46567"
                        xFract="0.92599117"
                        y3="12.3953"
                        yFract="0.85238524"
                        z3="1.23155"
                        zFract="0.05597955"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.1373"
                        xFract="0.00944168"
                        y3="3.59029"
                        yFract="0.24689279"
                        z3="2.09732"
                        zFract="0.09533273"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.12938"
                        xFract="0.97163238"
                        y3="8.00612"
                        yFract="0.55055533"
                        z3="1.61483"
                        zFract="0.07340136"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="10.3359"
                        xFract="0.71076687"
                        y3="13.61101"
                        yFract="0.93598573"
                        z3="2.15508"
                        zFract="0.09795818"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.0893"
                        xFract="0.76257578"
                        y3="11.3145"
                        yFract="0.77806207"
                        z3="1.5185"
                        zFract="0.06902273"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="10.3034"
                        xFract="0.70853195"
                        y3="3.53036"
                        yFract="0.24277159"
                        z3="1.46371"
                        zFract="0.06653227"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="9.44466"
                        xFract="0.64947914"
                        y3="7.89921"
                        yFract="0.54320347"
                        z3="1.00376"
                        zFract="0.04562545"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.8539"
                        xFract="0.88392169"
                        y3="0.1138"
                        yFract="0.00782566"
                        z3="2.00019"
                        zFract="0.09091773"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.0011"
                        xFract="0.75651055"
                        y3="1.13892"
                        yFract="0.07831989"
                        z3="0.83324"
                        zFract="0.03787455"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="11.7263"
                        xFract="0.80638024"
                        y3="6.88731"
                        yFract="0.47361834"
                        z3="1.83449"
                        zFract="0.08338591"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.2084"
                        xFract="0.90829953"
                        y3="10.2165"
                        yFract="0.70255611"
                        z3="2.36478"
                        zFract="0.10749"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.69295"
                        xFract="0.04765196"
                        y3="1.1853"
                        yFract="0.0815093"
                        z3="1.40238"
                        zFract="0.06374455"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.07108"
                        xFract="0.14242156"
                        y3="2.55705"
                        yFract="0.17584017"
                        z3="3.29316"
                        zFract="0.14968909"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.60053"
                        xFract="0.11006334"
                        y3="6.95712"
                        yFract="0.47841895"
                        z3="2.71571"
                        zFract="0.12344136"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.00451"
                        xFract="0.06907695"
                        y3="11.2941"
                        yFract="0.77665922"
                        z3="2.13936"
                        zFract="0.09724364"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.6103"
                        xFract="0.179502"
                        y3="0.19844"
                        yFract="0.01364609"
                        z3="2.61433"
                        zFract="0.11883318"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="1.28287"
                        xFract="0.08821888"
                        y3="13.3947"
                        yFract="0.92111078"
                        z3="0.83478"
                        zFract="0.03794455"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.40513"
                        xFract="0.16539312"
                        y3="4.71806"
                        yFract="0.32444593"
                        z3="1.99124"
                        zFract="0.09051091"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.90935"
                        xFract="0.13129991"
                        y3="9.09679"
                        yFract="0.62555723"
                        z3="1.42088"
                        zFract="0.06458545"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.2766"
                        xFract="0.22532133"
                        y3="12.4248"
                        yFract="0.85441386"
                        z3="1.96851"
                        zFract="0.08947773"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.56512"
                        xFract="0.38269555"
                        y3="13.50835"
                        yFract="0.92892613"
                        z3="1.75255"
                        zFract="0.07966136"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="7.10156"
                        xFract="0.48835162"
                        y3="6.73967"
                        yFract="0.4634656"
                        z3="1.32226"
                        zFract="0.06010273"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.15402"
                        xFract="0.2856587"
                        y3="10.2136"
                        yFract="0.70235669"
                        z3="1.21057"
                        zFract="0.05502591"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.97122"
                        xFract="0.54815537"
                        y3="14.46175"
                        yFract="0.99448841"
                        z3="1.4260"
                        zFract="0.06481818"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.4897"
                        xFract="0.44627596"
                        y3="11.2481"
                        yFract="0.77349595"
                        z3="0.91802"
                        zFract="0.04172818"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.97667"
                        xFract="0.54853015"
                        y3="4.29684"
                        yFract="0.29547998"
                        z3="0.78336"
                        zFract="0.03560727"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.33426"
                        xFract="0.50435366"
                        y3="8.9643"
                        yFract="0.61644631"
                        z3="0.15475"
                        zFract="0.00703409"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.86158"
                        xFract="0.60938258"
                        y3="12.2523"
                        yFract="0.84255158"
                        z3="0.6828"
                        zFract="0.03103636"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="8.79677"
                        xFract="0.60492581"
                        y3="1.96816"
                        yFract="0.13534408"
                        z3="0.2816"
                        zFract="0.0128"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="9.33813"
                        xFract="0.64215341"
                        y3="5.78454"
                        yFract="0.39778436"
                        z3="2.21569"
                        zFract="0.10071318"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.63667"
                        xFract="0.59391624"
                        y3="10.1536"
                        yFract="0.69823068"
                        z3="1.86351"
                        zFract="0.084705"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="13.61919"
                        xFract="0.93654825"
                        y3="13.8376"
                        yFract="0.9515676"
                        z3="5.12194"
                        zFract="0.23281545"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="14.38728"
                        xFract="0.98936734"
                        y3="1.47585"
                        yFract="0.1014895"
                        z3="3.61352"
                        zFract="0.16425091"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.86873"
                        xFract="0.95370832"
                        y3="5.87805"
                        yFract="0.40421475"
                        z3="2.89625"
                        zFract="0.13164773"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="0.70616"
                        xFract="0.04856037"
                        y3="9.20003"
                        yFract="0.63265671"
                        z3="3.58472"
                        zFract="0.16294182"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.91494"
                        xFract="0.61305198"
                        y3="13.8378"
                        yFract="0.95158136"
                        z3="4.33138"
                        zFract="0.19688091"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="9.53425"
                        xFract="0.65563995"
                        y3="1.38213"
                        yFract="0.09504467"
                        z3="2.76024"
                        zFract="0.12546545"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.4545"
                        xFract="0.78768942"
                        y3="4.82325"
                        yFract="0.33167951"
                        z3="3.33951"
                        zFract="0.15179591"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.8054"
                        xFract="0.74305288"
                        y3="9.11986"
                        yFract="0.62714368"
                        z3="2.65855"
                        zFract="0.12084318"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="11.4026"
                        xFract="0.78412042"
                        y3="0.26479"
                        yFract="0.01820876"
                        z3="4.1332"
                        zFract="0.18787273"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.2811"
                        xFract="0.84453207"
                        y3="12.5503"
                        yFract="0.86304409"
                        z3="3.40104"
                        zFract="0.15459273"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="12.5709"
                        xFract="0.86446069"
                        y3="4.57757"
                        yFract="0.31478488"
                        z3="1.18906"
                        zFract="0.05404818"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="12.9308"
                        xFract="0.88920986"
                        y3="8.10607"
                        yFract="0.55742857"
                        z3="3.74222"
                        zFract="0.17010091"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="1.58365"
                        xFract="0.10890256"
                        y3="0.38532"
                        yFract="0.02649723"
                        z3="4.98366"
                        zFract="0.22653"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="0.30043"
                        xFract="0.02065961"
                        y3="13.6057"
                        yFract="0.93562058"
                        z3="3.00718"
                        zFract="0.13669"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="1.31417"
                        xFract="0.09037128"
                        y3="4.81805"
                        yFract="0.33132193"
                        z3="4.21337"
                        zFract="0.19151682"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.52394"
                        xFract="0.03602968"
                        y3="7.05226"
                        yFract="0.48496142"
                        z3="4.99453"
                        zFract="0.22702409"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="2.12441"
                        xFract="0.1460889"
                        y3="12.5438"
                        yFract="0.86259711"
                        z3="4.29326"
                        zFract="0.19514818"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="4.87488"
                        xFract="0.33522994"
                        y3="1.35129"
                        yFract="0.0929239"
                        z3="2.20624"
                        zFract="0.10028364"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="4.65886"
                        xFract="0.32037494"
                        y3="5.84812"
                        yFract="0.40215655"
                        z3="1.70198"
                        zFract="0.07736273"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="3.83304"
                        xFract="0.26358593"
                        y3="8.0931"
                        yFract="0.55653667"
                        z3="2.59848"
                        zFract="0.11811273"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="4.35999"
                        xFract="0.2998226"
                        y3="13.67454"
                        yFract="0.94035449"
                        z3="3.99877"
                        zFract="0.18176227"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="5.24468"
                        xFract="0.36065991"
                        y3="11.4152"
                        yFract="0.78498689"
                        z3="3.13023"
                        zFract="0.14228318"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="5.49318"
                        xFract="0.37774846"
                        y3="3.58097"
                        yFract="0.24625188"
                        z3="0.93858"
                        zFract="0.04266273"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="5.0436"
                        xFract="0.34683228"
                        y3="7.9763"
                        yFract="0.5485047"
                        z3="0.4616"
                        zFract="0.02098182"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="7.60007"
                        xFract="0.52263257"
                        y3="12.4336"
                        yFract="0.855019"
                        z3="2.77968"
                        zFract="0.12634909"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.22846"
                        xFract="0.49707813"
                        y3="2.23847"
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      </module>
   </module>
</module>
