<?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">2019-05-19T00:58:24.000+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="2.47518998"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.95038002"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="1.23759499"
                        xFract="0.0000"
                        y3="2.14357731"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.71278496"
                        xFract="0.33333333"
                        y3="2.14357731"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.18797501"
                        xFract="0.66666667"
                        y3="2.14357731"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.47519001"
                        xFract="0.0000"
                        y3="4.28715469"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.95037999"
                        xFract="0.33333333"
                        y3="4.28715469"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="7.42557004"
                        xFract="0.66666667"
                        y3="4.28715469"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="1.23759499"
                        xFract="0.11111111"
                        y3="0.71452577"
                        yFract="0.11111111"
                        z3="2.02098414"
                        zFract="0.09594971"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.71278496"
                        xFract="0.44444444"
                        y3="0.71452577"
                        yFract="0.11111111"
                        z3="2.02098414"
                        zFract="0.09594971"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="6.18797501"
                        xFract="0.77777778"
                        y3="0.71452577"
                        yFract="0.11111111"
                        z3="2.02098414"
                        zFract="0.09594971"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.47518998"
                        xFract="0.11111111"
                        y3="2.85810308"
                        yFract="0.44444444"
                        z3="2.02098414"
                        zFract="0.09594971"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="4.95037995"
                        xFract="0.44444444"
                        y3="2.85810308"
                        yFract="0.44444444"
                        z3="2.02098414"
                        zFract="0.09594971"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="7.42557"
                        xFract="0.77777778"
                        y3="2.85810308"
                        yFract="0.44444444"
                        z3="2.02098414"
                        zFract="0.09594971"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="3.712785"
                        xFract="0.11111111"
                        y3="5.00168046"
                        yFract="0.77777778"
                        z3="2.02098414"
                        zFract="0.09594971"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="6.18797498"
                        xFract="0.44444444"
                        y3="5.00168046"
                        yFract="0.77777778"
                        z3="2.02098414"
                        zFract="0.09594971"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="8.66316502"
                        xFract="0.77777778"
                        y3="5.00168046"
                        yFract="0.77777778"
                        z3="2.02098414"
                        zFract="0.09594971"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="7.43235946"
                        xFract="0.88901901"
                        y3="1.43913769"
                        yFract="0.22379065"
                        z3="4.04225473"
                        zFract="0.19191302"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="2.48540047"
                        xFract="0.22265798"
                        y3="1.44113212"
                        yFract="0.22410079"
                        z3="4.03757896"
                        zFract="0.19169103"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="4.94857015"
                        xFract="0.55458838"
                        y3="1.4383561"
                        yFract="0.22366911"
                        z3="4.04218943"
                        zFract="0.19190992"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="8.67431771"
                        xFract="0.89044435"
                        y3="3.57194044"
                        yFract="0.5554485"
                        z3="4.03694623"
                        zFract="0.19166099"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.7151506"
                        xFract="0.22251495"
                        y3="3.57296132"
                        yFract="0.55560725"
                        z3="4.02819437"
                        zFract="0.19124548"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="6.19241313"
                        xFract="0.55626602"
                        y3="3.57117834"
                        yFract="0.55532999"
                        z3="4.02531906"
                        zFract="0.19110897"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="9.90582622"
                        xFract="0.8899662"
                        y3="5.71112537"
                        yFract="0.8880988"
                        z3="4.04734101"
                        zFract="0.1921545"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="4.95151339"
                        xFract="0.22199213"
                        y3="5.72112863"
                        yFract="0.88965434"
                        z3="4.02350617"
                        zFract="0.1910229"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.43328357"
                        xFract="0.55610767"
                        y3="5.72246552"
                        yFract="0.88986223"
                        z3="4.02534202"
                        zFract="0.19111006"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="0.01955854"
                        xFract="0.00110184"
                        y3="0.01970511"
                        yFract="0.00306421"
                        z3="6.0225326"
                        zFract="0.28593013"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="6.19424349"
                        xFract="0.33603561"
                        y3="6.40683411"
                        yFract="0.9962838"
                        z3="6.01243292"
                        zFract="0.28545063"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="4.96526094"
                        xFract="0.66785815"
                        y3="0.01045033"
                        yFract="0.00162506"
                        z3="6.02656005"
                        zFract="0.28612134"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="8.66393999"
                        xFract="0.99866913"
                        y3="2.1620366"
                        yFract="0.33620381"
                        z3="6.09281673"
                        zFract="0.28926699"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.74704547"
                        xFract="0.33856447"
                        y3="2.13563812"
                        yFract="0.33209876"
                        z3="6.11571047"
                        zFract="0.29035391"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="6.20650055"
                        xFract="0.66901423"
                        y3="2.14547142"
                        yFract="0.33362787"
                        z3="6.04659913"
                        zFract="0.28707273"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="9.89252513"
                        xFract="0.99537462"
                        y3="4.33238061"
                        yFract="0.67369945"
                        z3="6.08625604"
                        zFract="0.28895551"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="4.98784288"
                        xFract="0.33627968"
                        y3="4.31414794"
                        yFract="0.67086421"
                        z3="6.01522671"
                        zFract="0.28558327"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="7.41479988"
                        xFract="0.66374921"
                        y3="4.30602303"
                        yFract="0.66960076"
                        z3="6.02649497"
                        zFract="0.28611825"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.52098989"
                        xFract="0.12026136"
                        y3="2.81974525"
                        yFract="0.43847967"
                        z3="7.40919794"
                        zFract="0.35176446"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.683965"
                        xFract="0.06017444"
                        y3="3.87483216"
                        yFract="0.60254916"
                        z3="7.83058209"
                        zFract="0.3717704"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.20118106"
                        xFract="0.12257449"
                        y3="2.23606989"
                        yFract="0.34771623"
                        z3="8.2873044"
                        zFract="0.39345408"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.20584003"
                        xFract="0.38193735"
                        y3="2.37245484"
                        yFract="0.36892454"
                        z3="7.51520988"
                        zFract="0.35679756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" 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 a5" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a5" order="S"/>
                  <bond atomRefs2="a4 a7" 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 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" 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 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" 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 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a34" 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 a36" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a33" 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="CH3Ni36">
                  <atomArray count="1 3 36" elementType="C H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2124.9731000000015</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH2.36Ni.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:40NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiC3HHH/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;s19s22;s20s21s23s30;s19s21s24s30s31s32;s22s25s31;s23s24s26s29s32s33;s22s24s27s29s31s33s34s35;s32;s37;s37;s32;/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">-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">367.0000</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 Ni 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Ni C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">58.69 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.00 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">7.425570000 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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                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             units="nonsi:electronvolt">-208.00101083</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-207.98555497</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-207.99585888</scalar>
                     <scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">0.9246</scalar>
                  </module>
               </property>
            </propertyList>
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               <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>
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               <atomArray>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        x3="2.47519"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        x3="4.95038"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        x3="1.2376"
                        xFract="0.00000047"
                        y3="2.14358"
                        yFract="0.33333375"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        x3="3.71279"
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                        y3="2.14358"
                        yFract="0.33333375"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        x3="6.18797"
                        xFract="0.66666579"
                        y3="2.14358"
                        yFract="0.33333375"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="4.28715"
                        yFract="0.66666594"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        x3="4.95038"
                        xFract="0.3333337"
                        y3="4.28715"
                        yFract="0.66666594"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="7.42557"
                        xFract="0.66666703"
                        y3="4.28715"
                        yFract="0.66666594"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="1.2376"
                        xFract="0.11111146"
                        y3="0.71453"
                        yFract="0.11111177"
                        z3="2.02098"
                        zFract="0.09594951"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.71278"
                        xFract="0.44444344"
                        y3="0.71453"
                        yFract="0.11111177"
                        z3="2.02098"
                        zFract="0.09594951"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="6.18798"
                        xFract="0.77777812"
                        y3="0.71453"
                        yFract="0.11111177"
                        z3="2.02098"
                        zFract="0.09594951"/>
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                        id="a13"
                        x3="2.47519"
                        xFract="0.11111135"
                        y3="2.8581"
                        yFract="0.44444396"
                        z3="2.02098"
                        zFract="0.09594951"/>
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                        id="a14"
                        x3="4.95038"
                        xFract="0.44444469"
                        y3="2.8581"
                        yFract="0.44444396"
                        z3="2.02098"
                        zFract="0.09594951"/>
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                        id="a15"
                        x3="7.42557"
                        xFract="0.77777802"
                        y3="2.8581"
                        yFract="0.44444396"
                        z3="2.02098"
                        zFract="0.09594951"/>
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                        id="a16"
                        x3="3.71279"
                        xFract="0.11111182"
                        y3="5.00168"
                        yFract="0.77777771"
                        z3="2.02098"
                        zFract="0.09594951"/>
                  <atom elementType="Ni"
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                        x3="6.18797"
                        xFract="0.44444381"
                        y3="5.00168"
                        yFract="0.77777771"
                        z3="2.02098"
                        zFract="0.09594951"/>
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                        x3="8.66317"
                        xFract="0.77777849"
                        y3="5.00168"
                        yFract="0.77777771"
                        z3="2.02098"
                        zFract="0.09594951"/>
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                        id="a19"
                        x3="7.43236"
                        xFract="0.8890189"
                        y3="1.43914"
                        yFract="0.22379101"
                        z3="4.04225"
                        zFract="0.1919128"/>
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                        id="a20"
                        x3="2.4854"
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                        y3="1.44113"
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                        z3="4.03758"
                        zFract="0.19169108"/>
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                        x3="4.94857"
                        xFract="0.55458806"
                        y3="1.43836"
                        yFract="0.22366972"
                        z3="4.04219"
                        zFract="0.19190995"/>
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                        id="a22"
                        x3="8.67432"
                        xFract="0.89044469"
                        y3="3.57194"
                        yFract="0.55544843"
                        z3="4.03695"
                        zFract="0.19166117"/>
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                        y3="3.57296"
                        yFract="0.55560704"
                        z3="4.02819"
                        zFract="0.19124527"/>
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                        id="a24"
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                        y3="3.57118"
                        yFract="0.55533025"
                        z3="4.02532"
                        zFract="0.19110901"/>
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                        id="a25"
                        x3="9.90583"
                        xFract="0.88996635"
                        y3="5.71113"
                        yFract="0.88809952"
                        z3="4.04734"
                        zFract="0.19215445"/>
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                        id="a26"
                        x3="4.95151"
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                        y3="5.72113"
                        yFract="0.88965455"
                        z3="4.02351"
                        zFract="0.19102308"/>
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                        id="a27"
                        x3="7.43328"
                        xFract="0.55610684"
                        y3="5.72247"
                        yFract="0.88986293"
                        z3="4.02534"
                        zFract="0.19110996"/>
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                        x3="0.01956"
                        xFract="0.00110166"
                        y3="0.01971"
                        yFract="0.00306497"
                        z3="6.02253"
                        zFract="0.28593001"/>
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                        x3="6.19424"
                        xFract="0.33603546"
                        y3="6.40683"
                        yFract="0.99628316"
                        z3="6.01243"
                        zFract="0.28545049"/>
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                        id="a30"
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                        xFract="0.66785805"
                        y3="0.01045"
                        yFract="0.00162501"
                        z3="6.02656"
                        zFract="0.28612134"/>
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                        y3="2.16204"
                        yFract="0.33620434"
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                        zFract="0.28926715"/>
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                        yFract="0.33209905"
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                        zFract="0.29035389"/>
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                        x3="6.2065"
                        xFract="0.66901427"
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                        yFract="0.33362765"
                        z3="6.0466"
                        zFract="0.28707277"/>
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                        x3="9.89253"
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                        yFract="0.67369935"
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                        id="a35"
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                        xFract="0.33627913"
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                        yFract="0.67086453"
                        z3="6.01523"
                        zFract="0.28558343"/>
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                        id="a36"
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                        xFract="0.66374946"
                        y3="4.30602"
                        yFract="0.66960029"
                        z3="6.02649"
                        zFract="0.28611801"/>
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                        x3="2.52099"
                        xFract="0.12026101"
                        y3="2.81975"
                        yFract="0.43848041"
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                        zFract="0.35176456"/>
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                        x3="2.68396"
                        xFract="0.06017394"
                        y3="3.87483"
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                        z3="7.83058"
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                        yFract="0.36892379"
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                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
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                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
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                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
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                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
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                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="CH3Ni36">
                  <atomArray count="1 3 36" elementType="C H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2124.9731000000015</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH2.36Ni.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:40NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiC3HHH/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;s19s22;s20s21s23s30;s19s21s24s30s31s32;s22s25s31;s23s24s26s29s32s33;s22s24s27s29s31s33s34s35;s32;s37;s37;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
