<?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">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-08-03T11:09:21.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.320871987</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.320871987294014</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.320217517</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">120.0</scalar>
               </crystal>
               <atomArray>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-0.00000005"
                        xFract="0.08333333"
                        y3="1.48968958"
                        yFract="0.16666667"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-1.290109"
                        xFract="0.0000"
                        y3="2.23453433"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.290109"
                        xFract="0.2500"
                        y3="2.23453433"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="2.580218"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.29010895"
                        xFract="0.33333333"
                        y3="3.72422392"
                        yFract="0.41666667"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-1.29010905"
                        xFract="0.08333333"
                        y3="3.72422392"
                        yFract="0.41666667"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.31987543"
                        xFract="0.17068914"
                        y3="0.76519465"
                        yFract="0.08561008"
                        z3="4.21418724"
                        zFract="0.19766155"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.87941829"
                        xFract="0.41636573"
                        y3="0.72371857"
                        yFract="0.08096973"
                        z3="4.21900582"
                        zFract="0.19788756"/>
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                        id="a10"
                        x3="2.58519617"
                        xFract="0.41655307"
                        y3="2.96872598"
                        yFract="0.33214146"
                        z3="4.23154275"
                        zFract="0.19847559"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.01467695"
                        xFract="0.00290814"
                        y3="0.02656548"
                        yFract="0.00297215"
                        z3="6.31601381"
                        zFract="0.29624528"/>
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                        id="a12"
                        x3="9.00469463"
                        xFract="0.99608195"
                        y3="2.20964591"
                        yFract="0.24721548"
                        z3="6.43947428"
                        zFract="0.30203605"/>
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                        id="a13"
                        x3="1.28910622"
                        xFract="0.25116053"
                        y3="2.25701714"
                        yFract="0.25251538"
                        z3="6.62300447"
                        zFract="0.31064432"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-2.58172324"
                        xFract="0.24912737"
                        y3="8.92514512"
                        yFract="0.99854643"
                        z3="6.44200073"
                        zFract="0.30215455"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.16587004"
                        xFract="0.75242282"
                        y3="4.50296762"
                        yFract="0.50379262"
                        z3="6.35011678"
                        zFract="0.29784484"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.58021795"
                        xFract="0.33333333"
                        y3="1.48968958"
                        yFract="0.16666667"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-2.580218"
                        xFract="0.0000"
                        y3="4.46906866"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.87910036"
                        xFract="0.75299201"
                        y3="6.74189308"
                        yFract="0.7542839"
                        z3="6.25442375"
                        zFract="0.29335647"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.57533798"
                        xFract="0.66679439"
                        y3="7.45918343"
                        yFract="0.83453444"
                        z3="4.21838775"
                        zFract="0.19785857"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.7259065"
                        xFract="0.99880611"
                        y3="4.47326977"
                        yFract="0.50047002"
                        z3="6.429383"
                        zFract="0.30156273"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.27654015"
                        xFract="0.41585198"
                        y3="5.22285182"
                        yFract="0.58433336"
                        z3="4.21986801"
                        zFract="0.197928"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-3.87032705"
                        xFract="0.08333333"
                        y3="8.19329258"
                        yFract="0.91666667"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-2.58379573"
                        xFract="0.16629441"
                        y3="7.44799002"
                        yFract="0.83328212"
                        z3="4.23477852"
                        zFract="0.19862736"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-1.28394527"
                        xFract="0.16722424"
                        y3="5.21320489"
                        yFract="0.58325406"
                        z3="4.24541688"
                        zFract="0.19912634"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.00000005"
                        xFract="0.33333333"
                        y3="5.95875825"
                        yFract="0.66666667"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-0.0000"
                        xFract="0.2500"
                        y3="4.46906866"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-1.290109"
                        xFract="0.2500"
                        y3="6.703603"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-3.870327"
                        xFract="0.0000"
                        y3="6.703603"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-2.58021805"
                        xFract="0.08333333"
                        y3="5.95875825"
                        yFract="0.66666667"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-1.29010905"
                        xFract="0.33333333"
                        y3="8.19329258"
                        yFract="0.91666667"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-0.01803423"
                        xFract="0.41543606"
                        y3="7.45768531"
                        yFract="0.83436683"
                        z3="4.21791956"
                        zFract="0.19783661"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="7.74065394"
                        xFract="0.83333333"
                        y3="1.48968958"
                        yFract="0.16666667"
                        z3="2.10673917"
                        zFract="0.09881415"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.40201063"
                        xFract="0.99628672"
                        y3="6.72128737"
                        yFract="0.75197853"
                        z3="6.49915874"
                        zFract="0.30483548"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-1.3104777"
                        xFract="0.24847106"
                        y3="6.71155088"
                        yFract="0.75088921"
                        z3="6.43314687"
                        zFract="0.30173927"/>
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                        id="a35"
                        x3="0.01790377"
                        xFract="0.25258528"
                        y3="4.4842736"
                        yFract="0.50170113"
                        z3="6.57444277"
                        zFract="0.30836659"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.30143941"
                        xFract="0.50153285"
                        y3="6.7113798"
                        yFract="0.75087007"
                        z3="6.3581093"
                        zFract="0.29821972"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="2.7002822"
                        xFract="0.51538993"
                        y3="4.53622599"
                        yFract="0.50751357"
                        z3="6.23283383"
                        zFract="0.29234382"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.18685763"
                        xFract="0.9205981"
                        y3="7.47296354"
                        yFract="0.83607616"
                        z3="4.19512228"
                        zFract="0.19676733"/>
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                        id="a39"
                        x3="5.16043599"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.16043594"
                        xFract="0.58333333"
                        y3="1.48968958"
                        yFract="0.16666667"
                        z3="2.10673917"
                        zFract="0.09881415"/>
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                        id="a41"
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                        xFract="0.5000"
                        y3="2.23453433"
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                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
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                        id="a44"
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                        xFract="0.16725463"
                        y3="2.98123535"
                        yFract="0.33354101"
                        z3="4.2716868"
                        zFract="0.2003585"/>
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                        y3="3.72422392"
                        yFract="0.41666667"
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                        yFract="0.33326127"
                        z3="4.23015011"
                        zFract="0.19841027"/>
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                        x3="0.02238406"
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                        y3="8.92424291"
                        yFract="0.99844549"
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                        id="a60"
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                        yFract="0.66666667"
                        z3="2.10673917"
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                        id="a61"
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                        xFract="0.7500"
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                        id="a62"
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                        y3="4.46906866"
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                        zFract="0.09881415"/>
                  <atom elementType="Cu"
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                  <bond atomRefs2="a35 a77" order="S"/>
                  <bond atomRefs2="a35 a73" order="S"/>
                  <bond atomRefs2="a35 a76" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a36 a76" order="S"/>
                  <bond atomRefs2="a36 a66" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a37 a77" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a41 a49" order="S"/>
                  <bond atomRefs2="a41 a62" order="S"/>
                  <bond atomRefs2="a42 a61" order="S"/>
                  <bond atomRefs2="a42 a63" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a45 a58" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a55" order="S"/>
                  <bond atomRefs2="a45 a51" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a59" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a63" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a54 a66" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a63" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a57 a64" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a67" order="S"/>
                  <bond atomRefs2="a58 a71" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
               </bondArray>
               <formula concise="H12Cu64N">
                  <atomArray count="12 64 1" elementType="H Cu N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4080.9506999999953</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/64Cu.N.12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;77;65;66;67;68;69;70;71;72;73;74;75;76/rA:77CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuH2H2H2HH3H2H2H3HH3HH3N/rB:s1;s1s2;s1s2s3;s1s4;s2s4;s2s3s6;s2;s8;s6s8s9;s8;;s11;;;s2s4s5s6s8s9s10;s3s7;s15;s18;s12s15;s6s10s19;;s14s22;s7s21s23;s6s7s21s24;s3s4s6s7s17s25;s17s25s26;s17s22s27;s7s17s22s23s24s25s27s28;s22s23s25s27s29;s19s21s23s24s25s30;;s15s18s20;s14s23s24s31;s13s34;s18s19s21s31s34s35;s10s15s18s21s36;s18s19;s5;s9s16s32s39;s4s5s16s39s40;s19s38;s32s39;s2s6s7s8s10s21s24;s9s10s15s40;s6s10s16s40s41s45;s9s32s40s45;s12s32s47;s32s39s40s41s43;s32s40s45s46s49;s12s20s32s45s47s48s50;s14s34s36;s12s15s20s45;s18s19s36s52;s15s20s38s45s50s51;s10s15s18s19s21s37s38s45s46s55;s19s25s30s31s42;s9s10s13s15s37s45s53;s4s6s26s41s46;s6s19s21s25s42s46s56s57s59;s42s59s60;s41s46s49s50s59s61;s38s42s46s50s55s56s60s61s62;s25s26s27s57s59s60s61;s11s13;s36s54;s13s58;s14;s15s20s53;s12s53;s53s58;s14s34s52;s35;s15s18s33;s34;s34s35s36;s13s35s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</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">721.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu H N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 1.000 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 12 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2400">-14.3439 -9.1791 -8.3474 -7.8021 -7.7398 -7.7011 -7.5221 -7.3105 -6.9848 -6.7060 -6.6818 -6.6697 -6.6600 -6.6355 -6.5885 -6.4386 -6.1325 -6.1037 -6.0750 -6.0435 -6.0096 -5.6119 -5.4599 -5.4185 -5.3774 -5.3709 -5.3648 -5.2765 -5.0823 -4.9999 -4.8385 -4.7846 -4.7769 -4.7700 -4.7039 -4.6830 -4.6771 -4.5780 -4.5372 -4.5291 -4.5184 -4.5145 -4.5121 -4.4742 -4.4347 -4.3821 -4.3549 -4.3399 -4.3318 -4.3275 -4.3251 -4.3209 -4.3185 -4.3164 -4.3122 -4.3078 -4.3014 -4.2947 -4.2666 -4.2583 -4.2550 -4.2281 -4.2114 -4.1883 -4.1669 -4.1616 -4.1534 -4.1416 -4.1386 -4.1264 -4.0947 -4.0822 -4.0677 -4.0601 -4.0121 -3.9853 -3.9431 -3.9313 -3.9074 -3.8928 -3.8889 -3.8709 -3.8654 -3.8593 -3.8552 -3.8525 -3.8508 -3.8440 -3.8278 -3.8201 -3.8157 -3.7957 -3.7859 -3.7802 -3.7502 -3.7326 -3.7186 -3.7151 -3.7039 -3.6946 -3.6852 -3.6734 -3.6594 -3.6357 -3.6067 -3.6026 -3.5958 -3.5907 -3.5841 -3.5764 -3.5685 -3.5657 -3.5584 -3.5573 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <array dataType="xsd:double" dictRef="v:coefftotal" size="77">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="3">f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="3">509.941682 428.523183 363.962328</array>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-72.42058969</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-72.26928597</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-72.37015512</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1782</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2021346E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.320871987</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.320871987294014</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.320217517</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-0.0000"
                        xFract="0.08333336"
                        y3="1.48969"
                        yFract="0.16666672"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-1.29011"
                        xFract="-0.00000034"
                        y3="2.23453"
                        yFract="0.24999952"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.29011"
                        xFract="0.24999985"
                        y3="2.23453"
                        yFract="0.24999952"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.58022"
                        xFract="0.25000019"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.29011"
                        xFract="0.33333321"
                        y3="3.72422"
                        yFract="0.41666623"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-1.29011"
                        xFract="0.08333302"
                        y3="3.72422"
                        yFract="0.41666623"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.31988"
                        xFract="0.17068932"
                        y3="0.76519"
                        yFract="0.08560956"
                        z3="4.21419"
                        zFract="0.19766168"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="3.87942"
                        xFract="0.41636598"
                        y3="0.72372"
                        yFract="0.08096989"
                        z3="4.21901"
                        zFract="0.19788776"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.5852"
                        xFract="0.41655367"
                        y3="2.96873"
                        yFract="0.33214191"
                        z3="4.23154"
                        zFract="0.19847546"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.01468"
                        xFract="0.00290869"
                        y3="0.02657"
                        yFract="0.00297266"
                        z3="6.31601"
                        zFract="0.2962451"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="9.00469"
                        xFract="0.99608173"
                        y3="2.20965"
                        yFract="0.24721594"
                        z3="6.43947"
                        zFract="0.30203585"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.28911"
                        xFract="0.25116106"
                        y3="2.25702"
                        yFract="0.2525157"
                        z3="6.6230"
                        zFract="0.31064411"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-2.58172"
                        xFract="0.24912796"
                        y3="8.92515"
                        yFract="0.99854698"
                        z3="6.4420"
                        zFract="0.30215452"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.16587"
                        xFract="0.75242295"
                        y3="4.50297"
                        yFract="0.50379289"
                        z3="6.35012"
                        zFract="0.29784499"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="2.58022"
                        xFract="0.33333355"
                        y3="1.48969"
                        yFract="0.16666672"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-2.58022"
                        xFract="-0.00000012"
                        y3="4.46907"
                        yFract="0.50000015"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.8791"
                        xFract="0.7529918"
                        y3="6.74189"
                        yFract="0.75428355"
                        z3="6.25442"
                        zFract="0.29335629"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="2.57534"
                        xFract="0.66679439"
                        y3="7.45918"
                        yFract="0.83453406"
                        z3="4.21839"
                        zFract="0.19785868"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.72591"
                        xFract="0.99880646"
                        y3="4.47327"
                        yFract="0.50047005"
                        z3="6.42938"
                        zFract="0.30156259"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.27654"
                        xFract="0.41585186"
                        y3="5.22285"
                        yFract="0.58433316"
                        z3="4.21987"
                        zFract="0.19792809"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-3.87033"
                        xFract="0.0833329"
                        y3="8.19329"
                        yFract="0.91666638"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-2.5838"
                        xFract="0.16629399"
                        y3="7.44799"
                        yFract="0.83328212"
                        z3="4.23478"
                        zFract="0.19862743"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-1.28395"
                        xFract="0.16722351"
                        y3="5.2132"
                        yFract="0.58325351"
                        z3="4.24542"
                        zFract="0.19912649"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.0000"
                        xFract="0.33333343"
                        y3="5.95876"
                        yFract="0.66666687"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="0.0000"
                        xFract="0.25000007"
                        y3="4.46907"
                        yFract="0.50000015"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-1.29011"
                        xFract="0.24999974"
                        y3="6.7036"
                        yFract="0.74999966"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-3.87033"
                        xFract="-0.00000046"
                        y3="6.7036"
                        yFract="0.74999966"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-2.58022"
                        xFract="0.08333324"
                        y3="5.95876"
                        yFract="0.66666687"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-1.29011"
                        xFract="0.33333309"
                        y3="8.19329"
                        yFract="0.91666638"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-0.01803"
                        xFract="0.41543673"
                        y3="7.45769"
                        yFract="0.83436735"
                        z3="4.21792"
                        zFract="0.19783663"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="7.74065"
                        xFract="0.83333297"
                        y3="1.48969"
                        yFract="0.16666672"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.40201"
                        xFract="0.99628681"
                        y3="6.72129"
                        yFract="0.75197882"
                        z3="6.49916"
                        zFract="0.30483554"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-1.31048"
                        xFract="0.24847079"
                        y3="6.71155"
                        yFract="0.75088911"
                        z3="6.43315"
                        zFract="0.30173942"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="0.0179"
                        xFract="0.25258471"
                        y3="4.48427"
                        yFract="0.50170073"
                        z3="6.57444"
                        zFract="0.30836646"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="1.30144"
                        xFract="0.50153292"
                        y3="6.71138"
                        yFract="0.75087009"
                        z3="6.35811"
                        zFract="0.29821975"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="2.70028"
                        xFract="0.51538994"
                        y3="4.53623"
                        yFract="0.50751402"
                        z3="6.23283"
                        zFract="0.29234364"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.18686"
                        xFract="0.92059813"
                        y3="7.47296"
                        yFract="0.83607576"
                        z3="4.19512"
                        zFract="0.19676722"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.16044"
                        xFract="0.50000039"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.16044"
                        xFract="0.58333375"
                        y3="1.48969"
                        yFract="0.16666672"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="3.87033"
                        xFract="0.50000005"
                        y3="2.23453"
                        yFract="0.24999952"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.87033"
                        xFract="0.83333348"
                        y3="8.19329"
                        yFract="0.91666638"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.74065"
                        xFract="0.74999961"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="0.0050"
                        xFract="0.16725522"
                        y3="2.98124"
                        yFract="0.33354153"
                        z3="4.27169"
                        zFract="0.20035865"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="5.1594"
                        xFract="0.66719399"
                        y3="2.9906"
                        yFract="0.33458873"
                        z3="4.23957"
                        zFract="0.1988521"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="3.87033"
                        xFract="0.58333341"
                        y3="3.72422"
                        yFract="0.41666623"
                        z3="2.10674"
                        zFract="0.09881419"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="6.43114"
                        xFract="0.66583455"
                        y3="0.76358"
                        yFract="0.08542943"
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