<?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">2020-04-23T03:04:19.000+02:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.42557</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.425569776929511</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.062952</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="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.47518752"
                        xFract="0.333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.95038248"
                        xFract="0.666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="1.23759376"
                        xFract="0.0000"
                        y3="2.14357519"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.71278129"
                        xFract="0.333333"
                        y3="2.14357519"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.18797624"
                        xFract="0.666667"
                        y3="2.14357519"
                        yFract="0.333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.47519124"
                        xFract="0.0000"
                        y3="4.28715681"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.95037876"
                        xFract="0.333333"
                        y3="4.28715681"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="7.42557371"
                        xFract="0.666667"
                        y3="4.28715681"
                        yFract="0.666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="1.23759376"
                        xFract="0.111111"
                        y3="0.71452506"
                        yFract="0.111111"
                        z3="2.02099024"
                        zFract="0.09595"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.71278129"
                        xFract="0.444444"
                        y3="0.71452506"
                        yFract="0.111111"
                        z3="2.02099024"
                        zFract="0.09595"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="6.18797624"
                        xFract="0.777778"
                        y3="0.71452506"
                        yFract="0.111111"
                        z3="2.02099024"
                        zFract="0.09595"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.47518752"
                        xFract="0.111111"
                        y3="2.85810025"
                        yFract="0.444444"
                        z3="2.02099024"
                        zFract="0.09595"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="4.95037505"
                        xFract="0.444444"
                        y3="2.85810025"
                        yFract="0.444444"
                        z3="2.02099024"
                        zFract="0.09595"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="7.42557"
                        xFract="0.777778"
                        y3="2.85810025"
                        yFract="0.444444"
                        z3="2.02099024"
                        zFract="0.09595"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="3.712785"
                        xFract="0.111111"
                        y3="5.00168187"
                        yFract="0.777778"
                        z3="2.02099024"
                        zFract="0.09595"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="6.18797252"
                        xFract="0.444444"
                        y3="5.00168187"
                        yFract="0.777778"
                        z3="2.02099024"
                        zFract="0.09595"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="8.66316748"
                        xFract="0.777778"
                        y3="5.00168187"
                        yFract="0.777778"
                        z3="2.02099024"
                        zFract="0.09595"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.42754761"
                        xFract="0.88933739"
                        y3="1.4267085"
                        yFract="0.22185787"
                        z3="4.0473408"
                        zFract="0.19215449"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="2.47483203"
                        xFract="0.22216609"
                        y3="1.42915347"
                        yFract="0.22223807"
                        z3="4.0407879"
                        zFract="0.19184338"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="4.94983829"
                        xFract="0.5554293"
                        y3="1.42973712"
                        yFract="0.22232883"
                        z3="4.0359211"
                        zFract="0.19161232"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="8.66567821"
                        xFract="0.88912195"
                        y3="3.57398439"
                        yFract="0.55576634"
                        z3="4.03168239"
                        zFract="0.19141108"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.71334418"
                        xFract="0.22237766"
                        y3="3.57159826"
                        yFract="0.55539529"
                        z3="4.03614626"
                        zFract="0.19162301"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="6.18935892"
                        xFract="0.55566411"
                        y3="3.57362973"
                        yFract="0.55571119"
                        z3="4.03346874"
                        zFract="0.19149589"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="9.90855682"
                        xFract="0.88960121"
                        y3="5.72054922"
                        yFract="0.88956424"
                        z3="4.04862206"
                        zFract="0.19221532"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="4.9492037"
                        xFract="0.22182192"
                        y3="5.71931729"
                        yFract="0.88937267"
                        z3="4.0476083"
                        zFract="0.19216719"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.42831961"
                        xFract="0.55583202"
                        y3="5.71741296"
                        yFract="0.88907654"
                        z3="4.03126871"
                        zFract="0.19139144"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="11.13342932"
                        xFract="0.9994939"
                        y3="6.42870966"
                        yFract="0.99968552"
                        z3="6.08972342"
                        zFract="0.28912013"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="6.20837491"
                        xFract="0.33631757"
                        y3="6.42768403"
                        yFract="0.99952603"
                        z3="6.03792541"
                        zFract="0.28666093"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="4.95035912"
                        xFract="0.66649611"
                        y3="0.00215745"
                        yFract="0.00033549"
                        z3="6.03598783"
                        zFract="0.28656894"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="8.6706285"
                        xFract="0.99950236"
                        y3="2.16290488"
                        yFract="0.33633883"
                        z3="6.0390072"
                        zFract="0.28671229"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.71652158"
                        xFract="0.33365445"
                        y3="2.14591926"
                        yFract="0.33369751"
                        z3="6.03680339"
                        zFract="0.28660766"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="6.18239529"
                        xFract="0.66543196"
                        y3="2.14979313"
                        yFract="0.33429991"
                        z3="6.03330146"
                        zFract="0.2864414"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="2.47732319"
                        xFract="0.0003665"
                        y3="4.28613574"
                        yFract="0.66650822"
                        z3="6.03607819"
                        zFract="0.28657323"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="4.9521351"
                        xFract="0.33407935"
                        y3="4.28059971"
                        yFract="0.66564735"
                        z3="6.03402918"
                        zFract="0.28647595"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="7.42814998"
                        xFract="0.66686578"
                        y3="4.28906243"
                        yFract="0.66696333"
                        z3="6.02881737"
                        zFract="0.28622851"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.57170581"
                        xFract="0.04878695"
                        y3="0.36275187"
                        yFract="0.05640911"
                        z3="10.54963353"
                        zFract="0.50086206"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.78672222"
                        xFract="0.05715581"
                        y3="5.82368762"
                        yFract="0.9056026"
                        z3="10.6388147"
                        zFract="0.50509609"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.33926134"
                        xFract="0.8955172"
                        y3="1.19431079"
                        yFract="0.18571926"
                        z3="10.81910704"
                        zFract="0.51365578"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.52145214"
                        xFract="0.17429354"
                        y3="0.39356221"
                        yFract="0.06120022"
                        z3="11.093476"
                        zFract="0.52668192"/>
                  <atom elementType="Cl"
                        id="a41"
                        x3="1.0334788"
                        xFract="0.09257984"
                        y3="0.59932544"
                        yFract="0.09319708"
                        z3="8.58714247"
                        zFract="0.40768941"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" 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 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a29" 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 a33" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
               </bondArray>
               <formula concise="CH3ClNi36">
                  <atomArray count="1 3 1 36" elementType="C H Cl Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2160.4261000000015</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CHCl.36Ni.2H/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,41;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;38;39/CRV:1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:41NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiC2H0H0HCl/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;s25;s26s27;s21;s19s22;s20s21s23s30;s19s21s24s30s31s32;s23s32;s23s24s26s29s32s33s34;s22s24s27s29s31s33s35;;;;s37;s37;/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">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">374.0000</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="4">PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Ni C H Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 12.01 1.00 35.45</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 4.00 1.00 7.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 1 3 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.425570000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">3.712785000 6.430732000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 21.062952000</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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               </module>
            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                  <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>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/CHCl.36Ni.2H/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,41;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;38;39/CRV:1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:41NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiC2H0H0HCl/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;s25;s26s27;s21;s19s22;s20s21s23s30;s19s21s24s30s31s32;s23s32;s23s24s26s29s32s33s34;s22s24s27s29s31s33s35;;;;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
