<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-06-20T12:58:54.000+02:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.415738438</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.415738438515943</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.0</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">60.0</scalar>
               </crystal>
               <atomArray>
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                        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="1.2846449"
                        xFract="0.0000"
                        y3="2.22507023"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="10.27715893"
                        xFract="0.5000"
                        y3="4.45014032"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.56928979"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.85393469"
                        xFract="0.16666667"
                        y3="2.22507023"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.13857951"
                        xFract="0.16666667"
                        y3="4.45014032"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.13857943"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.42322432"
                        xFract="0.33333333"
                        y3="2.22507023"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.70786914"
                        xFract="0.33333333"
                        y3="4.45014032"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.85393461"
                        xFract="0.0000"
                        y3="6.67521055"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.13857951"
                        xFract="0.0000"
                        y3="8.90028078"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.13109354"
                        xFract="0.5000"
                        y3="11.12535088"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.4232244"
                        xFract="0.16666667"
                        y3="6.67521055"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.7078693"
                        xFract="0.16666667"
                        y3="8.90028078"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.99251411"
                        xFract="0.16666667"
                        y3="11.12535088"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.99251404"
                        xFract="0.33333333"
                        y3="6.67521055"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.27715893"
                        xFract="0.33333333"
                        y3="8.90028078"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="11.56180375"
                        xFract="0.33333333"
                        y3="11.12535088"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.70786922"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="8.99251411"
                        xFract="0.5000"
                        y3="2.22507023"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="17.98502815"
                        xFract="1.0000"
                        y3="4.45014032"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.27715901"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="11.56180391"
                        xFract="0.66666667"
                        y3="2.22507023"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="12.84644872"
                        xFract="0.66666667"
                        y3="4.45014032"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="12.84644865"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="14.13109354"
                        xFract="0.83333333"
                        y3="2.22507023"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="15.41573836"
                        xFract="0.83333333"
                        y3="4.45014032"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.56180383"
                        xFract="0.5000"
                        y3="6.67521055"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="12.84644872"
                        xFract="0.5000"
                        y3="8.90028078"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="21.83896276"
                        xFract="1.0000"
                        y3="11.12535088"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="14.13109362"
                        xFract="0.66666667"
                        y3="6.67521055"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a32"
                        x3="15.41573852"
                        xFract="0.66666667"
                        y3="8.90028078"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="16.70038333"
                        xFract="0.66666667"
                        y3="11.12535088"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="16.70038326"
                        xFract="0.83333333"
                        y3="6.67521055"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a35"
                        x3="17.98502815"
                        xFract="0.83333333"
                        y3="8.90028078"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="19.26967297"
                        xFract="0.83333333"
                        y3="11.12535088"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="1.28464497"
                        xFract="0.05555556"
                        y3="0.74169012"
                        yFract="0.05555556"
                        z3="2.09781621"
                        zFract="0.09989601"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.56928979"
                        xFract="0.05555556"
                        y3="2.96676022"
                        yFract="0.22222222"
                        z3="2.09781621"
                        zFract="0.09989601"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="3.85393469"
                        xFract="0.05555556"
                        y3="5.19183044"
                        yFract="0.38888889"
                        z3="2.09781621"
                        zFract="0.09989601"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="3.85393461"
                        xFract="0.22222222"
                        y3="0.74169012"
                        yFract="0.05555556"
                        z3="2.09781621"
                        zFract="0.09989601"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.13857943"
                        xFract="0.22222222"
                        y3="2.96676022"
                        yFract="0.22222222"
                        z3="2.09781621"
                        zFract="0.09989601"/>
                  <atom elementType="Cu"
                        id="a42"
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                        y3="5.19183044"
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                        zFract="0.09989601"/>
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                        id="a45"
                        x3="8.99251411"
                        xFract="0.38888889"
                        y3="5.19183044"
                        yFract="0.38888889"
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                        id="a46"
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                        xFract="0.05555556"
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                        id="a48"
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                        id="a51"
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                        id="a52"
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                        id="a53"
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                        id="a65"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:185,155,149,146,153,147,145,150,148,152,151,163,164;170,173,171,167,169,165,166,168;174,189,172,176,175,183;154,156;197;193;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;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;184;181;182;190;195/E:;(1,2)(4,5)(6,7);;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:2.1,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1;1.1,2.1,3.1,4.3,5.3,6.3,7.3,8.3;1.1,2.3,3.1,4.2,5.3,6-1;1.2,2.2;1.3;1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:200CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC3C3C3C3C3C3C3C3C2C2C1C2HHHHHHNNC3C3C3C3C3C1C1C1C1C1C3C2HHHHH0H0NN1CHHHC3H0HHC2HH0HC3HHH/rB:s1;;s1s2;s2s4;s5;s4s5;s5s6s7;s3s6s8;s6;s10;;s6s9s10s11;s11s13;s14;s3s9s13s14;s14s15s16;s12s15s17;s7s8;s3s8s9s19;;s19s20;s3s20s22;s3s23;s22s23;s23s24s25;s21s24s26;s3s16s17s24;s12s17s18s28;;s24s27s28s29;s12s29s31;s12s32;s21s27s31s32;s32s33s34;s30s33s35;s1s2s4;s2s5s37;s6s10s38;s4s5s7s37s38;s5s6s8s38s39s40;s6s9s13s39s41;s7s8s19s40s41;s8s9s20s41s42s43;s3s9s16s42s44;s10s11s13s39s42;s11s14s46;s15s47;s13s14s16s42s45s46s47;s14s15s17s47s48s49;s15s18s48s50;s16s17s28s45s49s50;s17s18s29s50s51s52;s12s18s51s53;s19s20s22s43s44;s3s20s23s44s45s55;s3s24s28s45s52s56;s22s23s25s55s56;s23s24s26s56s57s58;s24s27s31s57s59;s25s26s58s59;s26s27s59s60s61;s21s27s34s60s62;s28s29s31s52s53s57s60;s12s29s32s53s54s64;s12s33s54s65;s31s32s34s60s63s64s65;s32s33s35s65s66s67;s33s36s66s68;s34s35s63s67s68;s35s36s68s69s70;s30s36s69s71;s37s38s40;s38s39s41s73;s39s42s46s74;s40s41s43s73s74;s41s42s44s74s75s76;s42s45s49s75s77;s43s44s55s76s77;s44s45s56s77s78s79;s45s52s57s78s80;s46s47s49s75s78;s47s48s50s82;s48s51s83;s49s50s52s78s81s82s83;s50s51s53s83s84s85;s51s54s84s86;s52s53s64s81s85s86;s53s54s65s86s87s88;s54s66s87s89;s55s56s58s79s80;s56s57s59s80s81s91;s57s60s64s81s88s92;s58s59s61s91s92;s59s60s62s92s93s94;s60s63s67s93s95;s61s62s94s95;s62s63s95s96s97;s63s70s96s98;s64s65s67s88s89s93s96;s65s66s68s89s90s100;s66s69s90s101;s67s68s70s96s99s100s101;s68s69s71s101s102s103;s69s72s102s104;s70s71s99s103s104;s71s72s104s105s106;s72s105s107;s84;s73;s80s81s92;s84s87s109;s73s74s76s110;s74s75s77s113;s76s113;s76s77s79s113s114s115;s77s78s80s111s114s116;s75s114;s82s118;s89s90s101;s75s78s82s114s117s118s119;s82s83s85s119s121;s83s84s86s109s112s122;s78s81s85s111s117s121s122;s85s86s88s122s123s124;s86s87s89s112s120s123s125;s79s115s116;s79s80s91s111s116s117s127;s74s110s113s114s118;s102s105;s91s92s94s111s128;s92s93s95s111s131;s105s108s130;s94s95s97s131s132;s95s96s98s132s134;s81s88s93s111s124s125s132;s88s89s100s120s125s126s136;s83s109s119s122s123;s100s101s103s120s137;s101s102s104s120s130s139;s96s99s103s135s139;s103s104s106s139s140s141;s104s105s107s130s133s140s142;;;;s145;s145s146;s146;s147;s148;s151;s149s152;;;s154;s145;s146;s147;s149;s154;s156;s144s152s155;s144s150s151;;;s165;s165s166;s166;s167;s168;;s169;;;s174s175;s165;s166;s167;s169;;;s144s172s175;s144;s150;s185;s185;s185;s175;;s189;s189;;s193;;s193;;s197;s197;s197;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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">-1</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">1740.0000</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>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="15">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="15">Cu C H N C H N C H C H C H C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="8">63.55 12.01 1.00 14.00 12.01 1.00 14.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="8">11.00 4.00 1.00 5.00 4.00 1.00 5.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="15">144 12 6 2 12 6 2 1 3 1 3 1 3 1 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points</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">2 2 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="4">1 2 3 4</array>
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               </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">-891.81032733</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-891.77507264</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-891.79269999</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.2321</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1619337E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.415738438</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.415738438515943</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.0</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">60.0</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="1.28464"
                        xFract="-0.00000031"
                        y3="2.22507"
                        yFract="0.16666665"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="10.27716"
                        xFract="0.50000008"
                        y3="4.45014"
                        yFract="0.33333331"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.56929"
                        xFract="0.16666668"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.85393"
                        xFract="0.16666637"
                        y3="2.22507"
                        yFract="0.16666665"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.13858"
                        xFract="0.16666671"
                        y3="4.45014"
                        yFract="0.33333331"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.13858"
                        xFract="0.33333337"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.42322"
                        xFract="0.33333306"
                        y3="2.22507"
                        yFract="0.16666665"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.70787"
                        xFract="0.3333334"
                        y3="4.45014"
                        yFract="0.33333331"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.85393"
                        xFract="-0.00000028"
                        y3="6.67521"
                        yFract="0.49999996"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="5.13858"
                        xFract="0.00000006"
                        y3="8.90028"
                        yFract="0.66666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.13109"
                        xFract="0.4999998"
                        y3="11.12535"
                        yFract="0.83333326"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="6.42322"
                        xFract="0.16666641"
                        y3="6.67521"
                        yFract="0.49999996"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.70787"
                        xFract="0.16666674"
                        y3="8.90028"
                        yFract="0.66666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="8.99251"
                        xFract="0.16666644"
                        y3="11.12535"
                        yFract="0.83333326"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.99251"
                        xFract="0.33333309"
                        y3="6.67521"
                        yFract="0.49999996"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.27716"
                        xFract="0.33333343"
                        y3="8.90028"
                        yFract="0.66666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="11.5618"
                        xFract="0.33333312"
                        y3="11.12535"
                        yFract="0.83333326"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.70787"
                        xFract="0.50000005"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="8.99251"
                        xFract="0.49999974"
                        y3="2.22507"
                        yFract="0.16666665"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="17.98503"
                        xFract="1.00000013"
                        y3="4.45014"
                        yFract="0.33333331"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.27716"
                        xFract="0.66666673"
                        y3="0.0000"
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               <formula concise="C28H24Cu144N4">
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               </formula>
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</module>
