<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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">2019-05-19T00:36:45.000+02:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.682784</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.68278389972411</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.272967</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="2.56092797"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.12185603"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.28046399"
                        xFract="0.0000"
                        y3="2.21782864"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.84139196"
                        xFract="0.33333333"
                        y3="2.21782864"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="6.40232001"
                        xFract="0.66666667"
                        y3="2.21782864"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.56092801"
                        xFract="0.0000"
                        y3="4.43565736"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.12185599"
                        xFract="0.33333333"
                        y3="4.43565736"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.68278404"
                        xFract="0.66666667"
                        y3="4.43565736"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.28046399"
                        xFract="0.11111111"
                        y3="0.73927621"
                        yFract="0.11111111"
                        z3="2.09098885"
                        zFract="0.09829324"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.84139196"
                        xFract="0.44444444"
                        y3="0.73927621"
                        yFract="0.11111111"
                        z3="2.09098885"
                        zFract="0.09829324"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.40232001"
                        xFract="0.77777778"
                        y3="0.73927621"
                        yFract="0.11111111"
                        z3="2.09098885"
                        zFract="0.09829324"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.56092797"
                        xFract="0.11111111"
                        y3="2.95710486"
                        yFract="0.44444444"
                        z3="2.09098885"
                        zFract="0.09829324"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.12185595"
                        xFract="0.44444444"
                        y3="2.95710486"
                        yFract="0.44444444"
                        z3="2.09098885"
                        zFract="0.09829324"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.682784"
                        xFract="0.77777778"
                        y3="2.95710486"
                        yFract="0.44444444"
                        z3="2.09098885"
                        zFract="0.09829324"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.841392"
                        xFract="0.11111111"
                        y3="5.17493357"
                        yFract="0.77777778"
                        z3="2.09098885"
                        zFract="0.09829324"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="6.40231997"
                        xFract="0.44444444"
                        y3="5.17493357"
                        yFract="0.77777778"
                        z3="2.09098885"
                        zFract="0.09829324"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.96324803"
                        xFract="0.77777778"
                        y3="5.17493357"
                        yFract="0.77777778"
                        z3="2.09098885"
                        zFract="0.09829324"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.70992194"
                        xFract="0.8907611"
                        y3="1.50064327"
                        yFract="0.22554241"
                        z3="4.20493485"
                        zFract="0.19766565"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="2.57294435"
                        xFract="0.22292017"
                        y3="1.4900778"
                        yFract="0.22395445"
                        z3="4.1905054"
                        zFract="0.19698735"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.11667875"
                        xFract="0.55371123"
                        y3="1.49412758"
                        yFract="0.22456312"
                        z3="4.17959704"
                        zFract="0.19647457"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.96130954"
                        xFract="0.88883194"
                        y3="3.69378142"
                        yFract="0.55516483"
                        z3="4.15732403"
                        zFract="0.19542756"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.83688259"
                        xFract="0.2211408"
                        y3="3.70296104"
                        yFract="0.5565445"
                        z3="4.16139738"
                        zFract="0.19561904"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.40026291"
                        xFract="0.5558658"
                        y3="3.68868971"
                        yFract="0.55439956"
                        z3="4.17647651"
                        zFract="0.19632788"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="10.25055745"
                        xFract="0.89062417"
                        y3="5.90297511"
                        yFract="0.88720035"
                        z3="4.16716916"
                        zFract="0.19589036"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.11985274"
                        xFract="0.22264782"
                        y3="5.90507661"
                        yFract="0.8875162"
                        z3="4.17688495"
                        zFract="0.19634708"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.69302888"
                        xFract="0.55673195"
                        y3="5.91630018"
                        yFract="0.88920307"
                        z3="4.16150609"
                        zFract="0.19562415"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00818762"
                        xFract="0.00064626"
                        y3="0.00558161"
                        yFract="0.0008389"
                        z3="6.22341649"
                        zFract="0.29255047"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.39410116"
                        xFract="0.33458305"
                        y3="6.62262061"
                        yFract="0.99536102"
                        z3="6.21220032"
                        zFract="0.29202322"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.11985113"
                        xFract="0.66638696"
                        y3="0.00024951"
                        yFract="0.0000375"
                        z3="6.21347117"
                        zFract="0.29208296"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="1.30311633"
                        xFract="0.00006893"
                        y3="2.2561464"
                        yFract="0.33909238"
                        z3="6.36484833"
                        zFract="0.2991989"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.88241837"
                        xFract="0.3404381"
                        y3="2.1943455"
                        yFract="0.32980388"
                        z3="6.2989585"
                        zFract="0.29610155"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.43288704"
                        xFract="0.67062192"
                        y3="2.21813989"
                        yFract="0.33338011"
                        z3="6.27496898"
                        zFract="0.29497385"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="10.17899616"
                        xFract="0.98776234"
                        y3="4.48641241"
                        yFract="0.67429501"
                        z3="6.23539977"
                        zFract="0.29311378"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.13027597"
                        xFract="0.33558636"
                        y3="4.42026019"
                        yFract="0.66435252"
                        z3="6.28249216"
                        zFract="0.2953275"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.65217214"
                        xFract="0.66210938"
                        y3="4.44327972"
                        yFract="0.66781229"
                        z3="6.23798486"
                        zFract="0.2932353"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.67723783"
                        xFract="0.12668859"
                        y3="2.95127035"
                        yFract="0.44356753"
                        z3="7.72409625"
                        zFract="0.36309445"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.78523719"
                        xFract="0.0666137"
                        y3="3.93774559"
                        yFract="0.59183195"
                        z3="8.22407501"
                        zFract="0.38659746"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.58616035"
                        xFract="0.16937137"
                        y3="2.22554097"
                        yFract="0.33449247"
                        z3="8.54823439"
                        zFract="0.40183555"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.50880747"
                        xFract="0.35519022"
                        y3="3.08297717"
                        yFract="0.46336269"
                        z3="7.46387341"
                        zFract="0.35086189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="CH3Cu36">
                  <atomArray count="1 3 36" elementType="C H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2299.6667</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH2.36Cu.H/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;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;40/CRV:1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCHHH/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1s2s4;s2s3s5s10;s3s6s11;s4s5s7s10s11;s5s6s8s11s12s13;s6s9s12s14;s7s8s13s14;s8s9s14s15s16;s9s15s17;s12s15;s10s11s13;s11s12s14s19s20;s15s18s19;s13s14s16s20s21;s14s15s17s19s21s22s23;s18s22;s16s17s23s24;s17s18s22s24s25s26;;s26s27;s21;s20s28;s20s21s23s30s31;s19s21s24s30s32;s22s25;s23s24s26s29s32s33;s22s24s27s29s33s34s35;s31s32;s37;s37;s32;/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">0.1000</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">403.0000</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">0.10</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="3">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.55 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">36 1 3</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.682784000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">3.841392000 6.653486000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 21.272967000</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                        y3="2.21814"
                        yFract="0.33338013"
                        z3="6.27497"
                        zFract="0.2949739"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="10.1790"
                        xFract="0.98776302"
                        y3="4.48641"
                        yFract="0.67429465"
                        z3="6.2354"
                        zFract="0.29311379"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.13028"
                        xFract="0.3355869"
                        y3="4.42026"
                        yFract="0.66435249"
                        z3="6.28249"
                        zFract="0.2953274"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.65217"
                        xFract="0.66210908"
                        y3="4.44328"
                        yFract="0.66781233"
                        z3="6.23798"
                        zFract="0.29323507"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.67724"
                        xFract="0.1266889"
                        y3="2.95127"
                        yFract="0.44356748"
                        z3="7.7241"
                        zFract="0.36309463"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.78524"
                        xFract="0.06661374"
                        y3="3.93775"
                        yFract="0.59183261"
                        z3="8.22407"
                        zFract="0.38659722"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.58616"
                        xFract="0.1693714"
                        y3="2.22554"
                        yFract="0.33449232"
                        z3="8.54823"
                        zFract="0.40183534"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.50881"
                        xFract="0.35519034"
                        y3="3.08298"
                        yFract="0.46336312"
                        z3="7.46387"
                        zFract="0.35086173"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="CH3Cu36">
                  <atomArray count="1 3 36" elementType="C H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2299.6667</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH2.36Cu.H/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;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;40/CRV:1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCHHH/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1s2s4;s2s3s5s10;s3s6s11;s4s5s7s10s11;s5s6s8s11s12s13;s6s9s12s14;s7s8s13s14;s8s9s14s15s16;s9s15s17;s12s15;s10s11s13;s11s12s14s19s20;s15s18s19;s13s14s16s20s21;s14s15s17s19s21s22s23;s18s22;s16s17s23s24;s17s18s22s24s25s26;;s26s27;s21;s20s28;s20s21s23s30s31;s19s21s24s30s32;s22s25;s23s24s26s29s32s33;s22s24s27s29s33s34s35;s31s32;s37;s37;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
