<?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">2024-10-14T13:47:52.000</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="14.52145149"
                        xFract="0.99859389"
                        y3="0.54989304"
                        yFract="0.03781439"
                        z3="1.1770099"
                        zFract="0.05350045"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.487909"
                        xFract="0.92752047"
                        y3="9.37600004"
                        yFract="0.64475761"
                        z3="4.5168101"
                        zFract="0.20530955"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.00347013"
                        xFract="0.00023863"
                        y3="4.82463999"
                        yFract="0.3317751"
                        z3="2.34656994"
                        zFract="0.10666227"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.21122"
                        xFract="0.97726026"
                        y3="6.88076999"
                        yFract="0.4731686"
                        z3="4.04210004"
                        zFract="0.18373182"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.99729993"
                        xFract="0.82501604"
                        y3="14.52378605"
                        yFract="0.99875443"
                        z3="0.5063619"
                        zFract="0.02301645"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.2147"
                        xFract="0.77119914"
                        y3="11.50760002"
                        yFract="0.79134094"
                        z3="0.9517409"
                        zFract="0.04326095"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.42140001"
                        xFract="0.78541324"
                        y3="4.41092006"
                        yFract="0.3033249"
                        z3="1.37651998"
                        zFract="0.06256909"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="14.21080003"
                        xFract="0.97723138"
                        y3="8.53826"
                        yFract="0.5871489"
                        z3="2.25449004"
                        zFract="0.10247682"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.99409999"
                        xFract="0.8935628"
                        y3="12.99199999"
                        yFract="0.89341839"
                        z3="2.06144994"
                        zFract="0.09370227"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.26140001"
                        xFract="0.91194417"
                        y3="2.7963"
                        yFract="0.19229263"
                        z3="1.44405008"
                        zFract="0.06563864"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.77480001"
                        xFract="0.87848224"
                        y3="6.50344"
                        yFract="0.44722082"
                        z3="1.80019994"
                        zFract="0.08182727"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.60559993"
                        xFract="0.9356137"
                        y3="10.74500001"
                        yFract="0.73889937"
                        z3="1.47147"
                        zFract="0.066885"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.71964499"
                        xFract="0.04948769"
                        y3="12.61820004"
                        yFract="0.86771336"
                        z3="1.28792994"
                        zFract="0.05854227"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.29785998"
                        xFract="0.08924969"
                        y3="2.87765"
                        yFract="0.19788681"
                        z3="1.44192004"
                        zFract="0.06554182"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.60951003"
                        xFract="0.11068087"
                        y3="6.93499993"
                        yFract="0.47689782"
                        z3="2.42138996"
                        zFract="0.11006318"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.41170007"
                        xFract="0.09707811"
                        y3="10.46550006"
                        yFract="0.71967905"
                        z3="2.27867992"
                        zFract="0.10357636"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.39048999"
                        xFract="0.16438637"
                        y3="14.25468399"
                        yFract="0.98024914"
                        z3="0.65383208"
                        zFract="0.02971964"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.31280005"
                        xFract="0.22781069"
                        y3="11.78279994"
                        yFract="0.81026556"
                        z3="1.06037008"
                        zFract="0.04819864"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.41603996"
                        xFract="0.16614336"
                        y3="4.57423998"
                        yFract="0.31455589"
                        z3="2.9728501"
                        zFract="0.13512955"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.67221006"
                        xFract="0.25252617"
                        y3="7.33170003"
                        yFract="0.50417762"
                        z3="1.00289992"
                        zFract="0.04558636"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.06986993"
                        xFract="0.41740559"
                        y3="11.79099997"
                        yFract="0.81082945"
                        z3="1.34325994"
                        zFract="0.06105727"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.72484999"
                        xFract="0.25614605"
                        y3="1.87085006"
                        yFract="0.12865239"
                        z3="1.31575004"
                        zFract="0.05980682"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.50127993"
                        xFract="0.30953866"
                        y3="5.05381"
                        yFract="0.34753439"
                        z3="1.5755399"
                        zFract="0.07161545"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.99688006"
                        xFract="0.3436195"
                        y3="9.54463997"
                        yFract="0.65635444"
                        z3="1.16822002"
                        zFract="0.05310091"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.23412999"
                        xFract="0.49746804"
                        y3="14.01052303"
                        yFract="0.96345897"
                        z3="1.49421008"
                        zFract="0.06791864"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.62451004"
                        xFract="0.59308004"
                        y3="11.97280003"
                        yFract="0.82333126"
                        z3="1.30902992"
                        zFract="0.05950136"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.70476997"
                        xFract="0.46106564"
                        y3="3.80149001"
                        yFract="0.26141634"
                        z3="1.65726"
                        zFract="0.07533"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.06060995"
                        xFract="0.55430243"
                        y3="7.64823994"
                        yFract="0.52594506"
                        z3="0.46155098"
                        zFract="0.02097959"/>
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                        id="a29"
                        x3="9.58334993"
                        xFract="0.6590164"
                        y3="14.32869993"
                        yFract="0.98533898"
                        z3="0.988922"
                        zFract="0.044951"/>
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                        id="a30"
                        x3="8.16811007"
                        xFract="0.56169487"
                        y3="1.90245004"
                        yFract="0.13082542"
                        z3="0.75037908"
                        zFract="0.03410814"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.46499996"
                        xFract="0.71964466"
                        y3="6.86255001"
                        yFract="0.47191567"
                        z3="0.88451308"
                        zFract="0.04020514"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.62623006"
                        xFract="0.66196513"
                        y3="9.55379003"
                        yFract="0.65698366"
                        z3="0.51920506"
                        zFract="0.02360023"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="14.45413893"
                        xFract="0.99396502"
                        y3="11.71740007"
                        yFract="0.80576822"
                        z3="3.83323996"
                        zFract="0.17423818"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.00690217"
                        xFract="0.00047464"
                        y3="2.37114999"
                        yFract="0.16305642"
                        z3="3.54171994"
                        zFract="0.16098727"/>
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                        id="a35"
                        x3="0.08137894"
                        xFract="0.00559617"
                        y3="6.72459"
                        yFract="0.4624286"
                        z3="6.44804006"
                        zFract="0.29309273"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.56206294"
                        xFract="0.9326198"
                        y3="9.00038003"
                        yFract="0.61892742"
                        z3="6.89572994"
                        zFract="0.31344227"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.60629996"
                        xFract="0.72936141"
                        y3="13.0339"
                        yFract="0.89629972"
                        z3="2.74419002"
                        zFract="0.12473591"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.71530007"
                        xFract="0.736857"
                        y3="1.94768"
                        yFract="0.13393574"
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                        id="a39"
                        x3="10.40889993"
                        xFract="0.71578684"
                        y3="5.72127996"
                        yFract="0.39343417"
                        z3="3.08336996"
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                        id="a40"
                        x3="11.78439998"
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                        id="a42"
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                        xFract="0.82745039"
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                        z3="3.43523994"
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                        id="a43"
                        x3="11.55509997"
                        xFract="0.79460736"
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                        yFract="0.20598754"
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                        id="a44"
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                        id="a45"
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                        xFract="0.00636658"
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                        id="a48"
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                        z3="4.30823008"
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                        id="a49"
                        x3="2.36348001"
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                        y3="12.95200003"
                        yFract="0.89066772"
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                        id="a50"
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                        xFract="0.13495074"
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                        z3="2.67341998"
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                  <atom elementType="Cu"
                        id="a51"
                        x3="3.98381998"
                        xFract="0.27395459"
                        y3="6.70852003"
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                        z3="3.37436"
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                        id="a52"
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                        id="a56"
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                        id="a57"
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                        id="a59"
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                        id="a60"
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                        id="a61"
                        x3="8.58107004"
                        xFract="0.59009281"
                        y3="1.20599997"
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                        z3="2.9647101"
                        zFract="0.13475955"/>
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                        id="a62"
                        x3="9.78281999"
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                        y3="10.46630001"
                        yFract="0.71973406"
                        z3="2.7809001"
                        zFract="0.12640455"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="9.16518003"
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                        y3="3.59987996"
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                  <bond atomRefs2="a117 a141" order="S"/>
                  <bond atomRefs2="a118 a125" order="S"/>
                  <bond atomRefs2="a118 a127" order="S"/>
                  <bond atomRefs2="a118 a120" order="S"/>
                  <bond atomRefs2="a118 a123" order="S"/>
                  <bond atomRefs2="a119 a129" order="S"/>
                  <bond atomRefs2="a119 a131" order="S"/>
                  <bond atomRefs2="a119 a127" order="S"/>
                  <bond atomRefs2="a119 a120" order="S"/>
                  <bond atomRefs2="a119 a121" order="S"/>
                  <bond atomRefs2="a120 a129" order="S"/>
                  <bond atomRefs2="a120 a144" order="S"/>
                  <bond atomRefs2="a120 a143" order="S"/>
                  <bond atomRefs2="a120 a125" order="S"/>
                  <bond atomRefs2="a120 a127" order="S"/>
                  <bond atomRefs2="a121 a129" order="S"/>
                  <bond atomRefs2="a121 a144" order="S"/>
                  <bond atomRefs2="a121 a153" order="S"/>
                  <bond atomRefs2="a121 a131" order="S"/>
                  <bond atomRefs2="a122 a123" order="S"/>
                  <bond atomRefs2="a122 a132" order="S"/>
                  <bond atomRefs2="a122 a134" order="S"/>
                  <bond atomRefs2="a122 a136" order="S"/>
                  <bond atomRefs2="a122 a126" order="S"/>
                  <bond atomRefs2="a123 a124" order="S"/>
                  <bond atomRefs2="a123 a126" order="S"/>
                  <bond atomRefs2="a123 a125" order="S"/>
                  <bond atomRefs2="a124 a140" order="S"/>
                  <bond atomRefs2="a124 a136" order="S"/>
                  <bond atomRefs2="a124 a125" order="S"/>
                  <bond atomRefs2="a124 a130" order="S"/>
                  <bond atomRefs2="a124 a127" order="S"/>
                  <bond atomRefs2="a124 a126" order="S"/>
                  <bond atomRefs2="a124 a138" order="S"/>
                  <bond atomRefs2="a125 a130" order="S"/>
                  <bond atomRefs2="a125 a127" order="S"/>
                  <bond atomRefs2="a125 a150" order="S"/>
                  <bond atomRefs2="a125 a143" order="S"/>
                  <bond atomRefs2="a125 a126" order="S"/>
                  <bond atomRefs2="a125 a146" order="S"/>
                  <bond atomRefs2="a125 a147" order="S"/>
                  <bond atomRefs2="a126 a157" order="S"/>
                  <bond atomRefs2="a126 a146" order="S"/>
                  <bond atomRefs2="a126 a147" order="S"/>
                  <bond atomRefs2="a126 a138" order="S"/>
                  <bond atomRefs2="a126 a145" order="S"/>
                  <bond atomRefs2="a126 a134" order="S"/>
                  <bond atomRefs2="a126 a136" order="S"/>
                  <bond atomRefs2="a127 a129" order="S"/>
                  <bond atomRefs2="a127 a128" order="S"/>
                  <bond atomRefs2="a127 a130" order="S"/>
                  <bond atomRefs2="a128 a129" order="S"/>
                  <bond atomRefs2="a128 a131" order="S"/>
                  <bond atomRefs2="a128 a140" order="S"/>
                  <bond atomRefs2="a129 a153" order="S"/>
                  <bond atomRefs2="a129 a144" order="S"/>
                  <bond atomRefs2="a129 a150" order="S"/>
                  <bond atomRefs2="a129 a151" order="S"/>
                  <bond atomRefs2="a129 a131" order="S"/>
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                  <bond atomRefs2="a133 a135" order="S"/>
                  <bond atomRefs2="a133 a142" order="S"/>
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                  <bond atomRefs2="a134 a139" order="S"/>
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                  <bond atomRefs2="a135 a141" order="S"/>
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                  <bond atomRefs2="a137 a139" order="S"/>
                  <bond atomRefs2="a137 a140" order="S"/>
                  <bond atomRefs2="a137 a138" order="S"/>
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                  <bond atomRefs2="a138 a139" order="S"/>
                  <bond atomRefs2="a138 a140" order="S"/>
                  <bond atomRefs2="a139 a142" order="S"/>
                  <bond atomRefs2="a139 a157" order="S"/>
                  <bond atomRefs2="a141 a142" order="S"/>
                  <bond atomRefs2="a142 a155" order="S"/>
                  <bond atomRefs2="a143 a150" order="S"/>
                  <bond atomRefs2="a143 a148" order="S"/>
                  <bond atomRefs2="a143 a146" order="S"/>
                  <bond atomRefs2="a144 a153" order="S"/>
                  <bond atomRefs2="a144 a150" order="S"/>
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                  <bond atomRefs2="a145 a156" order="S"/>
                  <bond atomRefs2="a145 a146" order="S"/>
                  <bond atomRefs2="a145 a149" order="S"/>
                  <bond atomRefs2="a146 a147" order="S"/>
                  <bond atomRefs2="a146 a149" order="S"/>
                  <bond atomRefs2="a146 a148" order="S"/>
                  <bond atomRefs2="a147 a158" order="S"/>
                  <bond atomRefs2="a147 a157" order="S"/>
                  <bond atomRefs2="a147 a149" order="S"/>
                  <bond atomRefs2="a147 a152" order="S"/>
                  <bond atomRefs2="a147 a148" order="S"/>
                  <bond atomRefs2="a147 a150" order="S"/>
                  <bond atomRefs2="a148 a160" order="S"/>
                  <bond atomRefs2="a148 a149" order="S"/>
                  <bond atomRefs2="a148 a161" order="S"/>
                  <bond atomRefs2="a148 a150" order="S"/>
                  <bond atomRefs2="a149 a158" order="S"/>
                  <bond atomRefs2="a149 a160" order="S"/>
                  <bond atomRefs2="a149 a161" order="S"/>
                  <bond atomRefs2="a149 a159" order="S"/>
                  <bond atomRefs2="a149 a162" order="S"/>
                  <bond atomRefs2="a149 a157" order="S"/>
                  <bond atomRefs2="a149 a156" order="S"/>
                  <bond atomRefs2="a150 a151" order="S"/>
                  <bond atomRefs2="a150 a152" order="S"/>
                  <bond atomRefs2="a151 a153" order="S"/>
                  <bond atomRefs2="a151 a152" order="S"/>
                  <bond atomRefs2="a152 a158" order="S"/>
                  <bond atomRefs2="a152 a161" order="S"/>
                  <bond atomRefs2="a154 a156" order="S"/>
                  <bond atomRefs2="a154 a155" order="S"/>
                  <bond atomRefs2="a155 a157" order="S"/>
                  <bond atomRefs2="a155 a156" order="S"/>
                  <bond atomRefs2="a156 a157" order="S"/>
                  <bond atomRefs2="a156 a159" order="S"/>
                  <bond atomRefs2="a156 a162" order="S"/>
                  <bond atomRefs2="a157 a158" order="S"/>
                  <bond atomRefs2="a158 a161" order="S"/>
                  <bond atomRefs2="a158 a162" order="S"/>
                  <bond atomRefs2="a159 a160" order="S"/>
                  <bond atomRefs2="a159 a162" order="S"/>
                  <bond atomRefs2="a160 a161" order="S"/>
                  <bond atomRefs2="a161 a162" order="S"/>
               </bondArray>
               <formula concise="Cu162">
                  <atomArray count="162" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">10294.452000000021</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">1782.0000</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>
                  <array dictRef="cc:atomType" size="1">Cu</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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                          units="nonsi2:ev.angstrom-1">0.073667 -0.016189 -0.008675 0.019607 0.070209 0.009535 -0.018743 -0.019845 -0.009602 -0.003428 -0.024151 -0.017367 -0.067323 0.033362 0.006899 -0.007945 -0.006811 0.070754 0.034433 0.007567 0.042149 -0.000414 0.061256 -0.039659 0.037192 -0.022628 -0.061243 -0.002576 0.002698 0.010956 0.029817 0.001022 -0.009512 0.023166 -0.066905 0.045830 0.009018 -0.007543 -0.030858 0.035878 -0.023281 -0.021862 0.016548 0.016499 -0.014473 -0.046104 -0.016156 -0.029811 -0.004815 0.018622 0.026740 -0.013247 0.043676 0.001748 0.020037 0.016115 -0.056960 -0.010709 0.027618 0.017486 -0.024827 -0.016486 0.035345 -0.049815 -0.022012 0.018143 -0.028399 0.017981 0.015773 0.018363 -0.031969 0.031757 -0.010689 0.026923 -0.019583 0.029166 0.012418 0.065811 0.023663 -0.012077 0.053413 0.020324 0.008497 0.028217 0.002559 0.041610 -0.021031 0.042113 -0.028430 0.040105 -0.025994 0.022112 -0.003122 -0.000961 -0.046679 0.039491 0.011238 -0.032395 0.003812 -0.002306 -0.028891 0.019987 -0.004331 -0.019815 -0.001656 0.050591 -0.027721 0.039167 -0.008537 -0.055624 -0.017516 -0.028644 -0.054885 0.007498 -0.039770 -0.039468 0.037898 0.037983 0.044347 -0.000317 0.005921 0.046683 -0.041939 -0.002173 0.003684 -0.009711 -0.069232 -0.047002 0.021295 -0.026906 -0.013741 -0.037605 -0.019175 0.021646 -0.009231 0.016823 0.036113 0.001508 0.007009 -0.007922 0.006021 -0.003983 -0.010563 0.034292 0.033518 0.047300 0.013278 -0.038333 0.018804 -0.067039 -0.016318 0.010512 0.037616 -0.018194 0.051544 -0.078642 0.014389 -0.029531 -0.034481 -0.011968 0.047869 -0.015835 0.009549 -0.001163 0.009621 0.050006 0.015713 -0.016011 0.039904 -0.002027 0.024828 0.009807 -0.075071 -0.044155 -0.015898 -0.018300 -0.026744 0.028652 0.041487 0.012315 0.030150 0.027633 -0.031707 -0.017440 -0.015006 -0.021352 0.014140 -0.005528 -0.040259 -0.002533 0.032229 0.029897 0.027272 -0.043761 0.043306 0.048566 -0.029679 -0.044385 0.004223 -0.012836 0.044750 -0.005844 0.023559 0.047757 -0.037694 -0.033440 0.058966 0.006231 0.047513 0.015391 -0.044835 -0.013252 -0.017654 -0.038027 -0.016196 -0.034850 -0.027081 0.034594 0.004873 -0.035658 -0.002640 -0.020352 -0.001878 0.003905 0.024460 0.009874 -0.022714 -0.081770 -0.028354 -0.024088 -0.017981 0.013785 0.029320 0.007972 -0.014846 0.024591 0.046680 0.002124 0.024952 -0.012877 -0.003639 0.014723 0.110544 -0.055427 -0.024201 0.023298 -0.003487 -0.037648 0.004153 -0.017493 -0.036086 0.006534 -0.046599 -0.000152 0.016273 0.000913 0.038599 -0.003498 0.018820 0.024175 0.007394 0.017773 -0.042958 0.006516 0.067357 0.003082 0.030907 -0.014744 -0.031488 -0.030080 -0.011129 -0.026688 -0.011158 0.000960 0.019355 0.047403 0.039607 -0.029393 0.017691 0.035601 -0.041093 -0.053830 0.023959 0.016024 0.015450 -0.019029 -0.055480 -0.070477 -0.158578 -0.314129 -0.274158 -0.194511 -0.392475 0.360736 -0.612390 -0.395285 0.718241 -0.015703 -0.560983 -0.939631 -1.336786 0.158737 -0.100134 0.527440 0.089665 0.650156 -0.404584 -0.319125 0.467669 0.180184 -0.360434 0.813045 0.054752 -0.203384 -0.368650 0.309581 0.478861 -0.412356 -0.202609 0.429398 -0.455467 -0.085486 0.182125 0.130134 0.156777 -0.481910 0.610127 0.354367 -0.160966 -0.210674 -0.175647 0.483326 -0.410804 -1.019382 -0.186898 0.073283 0.264800 0.060170 -0.190134 -0.537440 -0.352440 0.032069 0.088302 0.402882 -0.032233 -0.456770 -0.250961 -0.127680 0.377065 0.572732 0.347048 0.098821 0.069050 -0.300307 -0.253256 0.523458 0.022778 0.904991 -0.650374 0.095168 0.786737 -0.652414 0.269485 -0.289688 0.270463 -0.014309 0.199113 0.070645 -0.492502 0.535746 -0.285224 0.180586 -0.426370 0.109261 0.115242 0.119807 0.384935 0.169313 -0.577173 0.066378 -0.049713 0.716958 -0.652754 -0.546305 -0.001003 -0.482324 0.226350 0.367071 0.808358 0.623122 -0.269374 0.468533 0.267606 -0.257817 0.148430 0.014037 -0.305473 -0.256575 -0.249776 0.028494 -0.332855 0.105387 -0.232705 0.194509 0.018302 -0.395997 0.240953 0.292595 0.069749 0.454829 -0.147480 -0.105428 -0.123750 0.421784 0.146862 -0.946151 -0.920265 -0.231752 0.017808 -0.598804 -0.173101 0.405768 0.469194 -0.342683 0.875969 -0.271786 0.260768 -0.108871 0.383441 -0.224940 -0.020272 -0.063291 -0.306784 -0.246932 0.215556 0.045854 -0.111832 -0.137509 -0.153198 -0.331696 0.092503 0.656534 -0.062002 -0.517399 0.320315 0.176642 0.217778 0.099658 0.808635 -0.326074 -0.116651 0.410382 0.076741 0.513104 -0.229419 -0.200748 0.729662 -0.267781 0.456101 0.370641 -0.013368 -0.107820 -0.294162 0.205873 -0.073132 -0.146740 -0.492925 -0.008903 0.155452 0.394723 -0.079902 -0.414750 0.074295 -0.008086 0.129027 -0.195287 -0.038629 0.392010 0.249367 -0.259310 0.602645 -0.012253 0.018021 0.090839 0.358366 -0.222257</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">-559.87589821</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-559.84569442</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-559.86079632</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5808</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="14.52145"
                        xFract="0.99859379"
                        y3="0.54989"
                        yFract="0.03781418"
                        z3="1.17701"
                        zFract="0.05350045"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="13.48791"
                        xFract="0.92752054"
                        y3="9.3760"
                        yFract="0.64475761"
                        z3="4.51681"
                        zFract="0.20530955"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.00347"
                        xFract="0.00023862"
                        y3="4.82464"
                        yFract="0.3317751"
                        z3="2.34657"
                        zFract="0.10666227"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.21122"
                        xFract="0.97726026"
                        y3="6.88077"
                        yFract="0.4731686"
                        z3="4.0421"
                        zFract="0.18373182"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="11.9973"
                        xFract="0.82501605"
                        y3="14.52379"
                        yFract="0.9987547"
                        z3="0.50636"
                        zFract="0.02301636"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.2147"
                        xFract="0.77119914"
                        y3="11.5076"
                        yFract="0.79134094"
                        z3="0.95174"
                        zFract="0.04326091"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="11.4214"
                        xFract="0.78541324"
                        y3="4.41092"
                        yFract="0.3033249"
                        z3="1.37652"
                        zFract="0.06256909"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="14.2108"
                        xFract="0.97723138"
                        y3="8.53826"
                        yFract="0.5871489"
                        z3="2.25449"
                        zFract="0.10247682"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.9941"
                        xFract="0.8935628"
                        y3="12.9920"
                        yFract="0.89341839"
                        z3="2.06145"
                        zFract="0.09370227"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="13.2614"
                        xFract="0.91194417"
                        y3="2.7963"
                        yFract="0.19229263"
                        z3="1.44405"
                        zFract="0.06563864"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.7748"
                        xFract="0.87848224"
                        y3="6.50344"
                        yFract="0.44722082"
                        z3="1.8002"
                        zFract="0.08182727"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.6056"
                        xFract="0.9356137"
                        y3="10.7450"
                        yFract="0.73889937"
                        z3="1.47147"
                        zFract="0.066885"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.71964"
                        xFract="0.04948735"
                        y3="12.6182"
                        yFract="0.86771336"
                        z3="1.28793"
                        zFract="0.05854227"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.29786"
                        xFract="0.08924969"
                        y3="2.87765"
                        yFract="0.19788681"
                        z3="1.44192"
                        zFract="0.06554182"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.60951"
                        xFract="0.11068087"
                        y3="6.9350"
                        yFract="0.47689782"
                        z3="2.42139"
                        zFract="0.11006318"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.4117"
                        xFract="0.09707811"
                        y3="10.4655"
                        yFract="0.71967905"
                        z3="2.27868"
                        zFract="0.10357636"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="2.39049"
                        xFract="0.16438637"
                        y3="14.25468"
                        yFract="0.98024887"
                        z3="0.65383"
                        zFract="0.02971955"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.3128"
                        xFract="0.22781069"
                        y3="11.7828"
                        yFract="0.81026556"
                        z3="1.06037"
                        zFract="0.04819864"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.41604"
                        xFract="0.16614336"
                        y3="4.57424"
                        yFract="0.31455589"
                        z3="2.97285"
                        zFract="0.13512955"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.67221"
                        xFract="0.25252617"
                        y3="7.3317"
                        yFract="0.50417762"
                        z3="1.0029"
                        zFract="0.04558636"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.06987"
                        xFract="0.41740559"
                        y3="11.7910"
                        yFract="0.81082945"
                        z3="1.34326"
                        zFract="0.06105727"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.72485"
                        xFract="0.25614605"
                        y3="1.87085"
                        yFract="0.12865239"
                        z3="1.31575"
                        zFract="0.05980682"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.50128"
                        xFract="0.30953866"
                        y3="5.05381"
                        yFract="0.34753439"
                        z3="1.57554"
                        zFract="0.07161545"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.99688"
                        xFract="0.3436195"
                        y3="9.54464"
                        yFract="0.65635444"
                        z3="1.16822"
                        zFract="0.05310091"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="7.23413"
                        xFract="0.49746804"
                        y3="14.01052"
                        yFract="0.96345876"
                        z3="1.49421"
                        zFract="0.06791864"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.62451"
                        xFract="0.59308004"
                        y3="11.9728"
                        yFract="0.82333126"
                        z3="1.30903"
                        zFract="0.05950136"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.70477"
                        xFract="0.46106564"
                        y3="3.80149"
                        yFract="0.26141634"
                        z3="1.65726"
                        zFract="0.07533"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.06061"
                        xFract="0.55430243"
                        y3="7.64824"
                        yFract="0.52594506"
                        z3="0.46155"
                        zFract="0.02097955"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="9.58335"
                        xFract="0.6590164"
                        y3="14.3287"
                        yFract="0.98533898"
                        z3="0.98892"
                        zFract="0.04495091"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="8.16811"
                        xFract="0.56169487"
                        y3="1.90245"
                        yFract="0.13082542"
                        z3="0.75038"
                        zFract="0.03410818"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.4650"
                        xFract="0.71964466"
                        y3="6.86255"
                        yFract="0.47191567"
                        z3="0.88451"
                        zFract="0.040205"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.62623"
                        xFract="0.66196513"
                        y3="9.55379"
                        yFract="0.65698366"
                        z3="0.51921"
                        zFract="0.02360045"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="14.45414"
                        xFract="0.99396509"
                        y3="11.7174"
                        yFract="0.80576822"
                        z3="3.83324"
                        zFract="0.17423818"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="0.0069"
                        xFract="0.00047449"
                        y3="2.37115"
                        yFract="0.16305642"
                        z3="3.54172"
                        zFract="0.16098727"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.08138"
                        xFract="0.00559624"
                        y3="6.72459"
                        yFract="0.4624286"
                        z3="6.44804"
                        zFract="0.29309273"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="13.56206"
                        xFract="0.9326196"
                        y3="9.00038"
                        yFract="0.61892742"
                        z3="6.89573"
                        zFract="0.31344227"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.6063"
                        xFract="0.72936141"
                        y3="13.0339"
                        yFract="0.89629972"
                        z3="2.74419"
                        zFract="0.12473591"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.7153"
                        xFract="0.736857"
                        y3="1.94768"
                        yFract="0.13393574"
                        z3="1.40621"
                        zFract="0.06391864"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.4089"
                        xFract="0.71578684"
                        y3="5.72128"
                        yFract="0.39343417"
                        z3="3.08337"
                        zFract="0.14015318"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.7844"
                        xFract="0.81037559"
                        y3="9.03962"
                        yFract="0.62162583"
                        z3="1.57274"
                        zFract="0.07148818"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="12.6006"
                        xFract="0.86650306"
                        y3="0.80813"
                        yFract="0.05557252"
                        z3="2.68845"
                        zFract="0.12220227"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="12.0327"
                        xFract="0.82745039"
                        y3="11.0032"
                        yFract="0.75665496"
                        z3="3.43524"
                        zFract="0.15614727"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="11.5551"
                        xFract="0.79460736"
                        y3="2.99545"
                        yFract="0.20598754"
                        z3="3.51385"
                        zFract="0.15972045"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="11.8074"
                        xFract="0.81195723"
                        y3="7.7511"
                        yFract="0.53301842"
                        z3="3.6231"
                        zFract="0.16468636"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.09258"
                        xFract="0.00636643"
                        y3="14.1758"
                        yFract="0.97482454"
                        z3="3.56765"
                        zFract="0.16216591"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.49117"
                        xFract="0.17130981"
                        y3="10.8661"
                        yFract="0.74722703"
                        z3="4.56141"
                        zFract="0.20733682"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="2.51489"
                        xFract="0.17294096"
                        y3="2.55795"
                        yFract="0.17590206"
                        z3="4.46714"
                        zFract="0.20305182"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="1.31261"
                        xFract="0.090264"
                        y3="8.74012"
                        yFract="0.60103017"
                        z3="4.30823"
                        zFract="0.19582864"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="2.36348"
                        xFract="0.16252898"
                        y3="12.9520"
                        yFract="0.89066772"
                        z3="3.03492"
                        zFract="0.13795091"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="1.96244"
                        xFract="0.13495074"
                        y3="0.91968"
                        yFract="0.06324346"
                        z3="2.67342"
                        zFract="0.12151909"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="3.98382"
                        xFract="0.27395459"
                        y3="6.70852"
                        yFract="0.46132352"
                        z3="3.37436"
                        zFract="0.15338"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="3.22879"
                        xFract="0.22203359"
                        y3="8.97237"
                        yFract="0.61700126"
                        z3="2.74125"
                        zFract="0.12460227"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="4.64282"
                        xFract="0.31927192"
                        y3="13.94389"
                        yFract="0.95887683"
                        z3="1.49881"
                        zFract="0.06812773"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="4.46547"
                        xFract="0.30707613"
                        y3="11.1202"
                        yFract="0.76470068"
                        z3="3.09221"
                        zFract="0.140555"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="4.62407"
                        xFract="0.31798254"
                        y3="3.17875"
                        yFract="0.2185925"
                        z3="3.16368"
                        zFract="0.14380364"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="5.99479"
                        xFract="0.41224258"
                        y3="7.27108"
                        yFract="0.50000897"
                        z3="1.8445"
                        zFract="0.08384091"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.44361"
                        xFract="0.58064012"
                        y3="13.4077"
                        yFract="0.92200475"
                        z3="3.74942"
                        zFract="0.17042818"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="6.06556"
                        xFract="0.41710921"
                        y3="1.47083"
                        yFract="0.10114429"
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   </module>
</module>
