<?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 Mar 19 2018 16:46:10) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.409558</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.409544576375798</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.454088</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="H"
                        id="a1"
                        x3="6.61939261"
                        xFract="0.56701509"
                        y3="4.18820566"
                        yFract="0.65268832"
                        z3="12.38664875"
                        zFract="0.63671187"/>
                  <atom elementType="H"
                        id="a2"
                        x3="4.58463897"
                        xFract="0.41742212"
                        y3="2.58374472"
                        yFract="0.40264976"
                        z3="12.06403032"
                        zFract="0.62012829"/>
                  <atom elementType="H"
                        id="a3"
                        x3="4.1339198"
                        xFract="0.45372595"
                        y3="1.33716252"
                        yFract="0.20838288"
                        z3="10.86886259"
                        zFract="0.55869299"/>
                  <atom elementType="H"
                        id="a4"
                        x3="7.75196299"
                        xFract="0.66597007"
                        y3="4.87991358"
                        yFract="0.76048381"
                        z3="11.1814927"
                        zFract="0.57476314"/>
                  <atom elementType="H"
                        id="a5"
                        x3="7.58649853"
                        xFract="0.80345821"
                        y3="2.82883473"
                        yFract="0.44084449"
                        z3="9.07672574"
                        zFract="0.46657164"/>
                  <atom elementType="H"
                        id="a6"
                        x3="5.84612303"
                        xFract="0.66181719"
                        y3="1.63219856"
                        yFract="0.25436118"
                        z3="11.25935555"
                        zFract="0.57876553"/>
                  <atom elementType="H"
                        id="a7"
                        x3="7.47506768"
                        xFract="0.76519913"
                        y3="3.1268376"
                        yFract="0.48728514"
                        z3="11.2328869"
                        zFract="0.57740496"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.32043926"
                        xFract="0.11789286"
                        y3="0.77406272"
                        yFract="0.12062963"
                        z3="9.06274565"
                        zFract="0.46585302"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.7614751"
                        xFract="0.10383637"
                        y3="5.18245849"
                        yFract="0.80763229"
                        z3="9.02501814"
                        zFract="0.46391371"/>
                  <atom elementType="H"
                        id="a10"
                        x3="5.03306376"
                        xFract="0.4523498"
                        y3="2.91218684"
                        yFract="0.45383405"
                        z3="7.19938563"
                        zFract="0.37007058"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.71722658"
                        xFract="0.44637719"
                        y3="0.70974063"
                        yFract="0.1106057"
                        z3="9.01451896"
                        zFract="0.46337402"/>
                  <atom elementType="H"
                        id="a12"
                        x3="5.51045763"
                        xFract="0.32947304"
                        y3="5.31602479"
                        yFract="0.82844721"
                        z3="10.24772625"
                        zFract="0.52676467"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.05054554"
                        xFract="0.15415905"
                        y3="3.30526445"
                        yFract="0.51509111"
                        z3="9.7977742"
                        zFract="0.50363575"/>
                  <atom elementType="H"
                        id="a14"
                        x3="6.25770634"
                        xFract="0.78602207"
                        y3="0.75106966"
                        yFract="0.1170464"
                        z3="9.04622271"
                        zFract="0.46500369"/>
                  <atom elementType="H"
                        id="a15"
                        x3="8.67871428"
                        xFract="0.77843968"
                        y3="5.04168921"
                        yFract="0.78569486"
                        z3="9.02089523"
                        zFract="0.46370178"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.95441293"
                        xFract="0.41774557"
                        y3="3.22006101"
                        yFract="0.50181304"
                        z3="10.06176053"
                        zFract="0.51720546"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.86799416"
                        xFract="0.492161"
                        y3="2.1153516"
                        yFract="0.32965556"
                        z3="11.10087633"
                        zFract="0.57061921"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.86098609"
                        xFract="0.45776012"
                        y3="4.27675593"
                        yFract="0.66648796"
                        z3="10.35327887"
                        zFract="0.5321904"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.98796845"
                        xFract="0.62303509"
                        y3="4.10765213"
                        yFract="0.64013489"
                        z3="11.34763509"
                        zFract="0.58330337"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="2.5306045"
                        xFract="0.22561936"
                        y3="1.48759757"
                        yFract="0.23182662"
                        z3="8.18592091"
                        zFract="0.42078153"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="3.78596899"
                        xFract="0.23153164"
                        y3="3.58607625"
                        yFract="0.55885271"
                        z3="8.55305671"
                        zFract="0.43965344"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="5.01752123"
                        xFract="0.22663871"
                        y3="5.78198208"
                        yFract="0.90106181"
                        z3="8.1196171"
                        zFract="0.41737331"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="2.52595798"
                        xFract="0.33687154"
                        y3="0.05176887"
                        yFract="0.00806764"
                        z3="6.08701274"
                        zFract="0.31289119"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="3.73720373"
                        xFract="0.33384338"
                        y3="2.18857085"
                        yFract="0.34106602"
                        z3="6.13482428"
                        zFract="0.31534885"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="4.98837258"
                        xFract="0.33584538"
                        y3="4.32996596"
                        yFract="0.67478019"
                        z3="6.1712042"
                        zFract="0.31721889"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="1.28803591"
                        xFract="0.00389728"
                        y3="2.18092723"
                        yFract="0.33987484"
                        z3="6.10688393"
                        zFract="0.31391263"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="1.26562505"
                        xFract="0.11275206"
                        y3="0.74509737"
                        yFract="0.11611568"
                        z3="4.04913886"
                        zFract="0.2081382"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="2.50428127"
                        xFract="0.11327252"
                        y3="2.88383365"
                        yFract="0.4494155"
                        z3="4.06544761"
                        zFract="0.20897652"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="3.73638289"
                        xFract="0.11363125"
                        y3="5.01329264"
                        yFract="0.78126955"
                        z3="4.06894176"
                        zFract="0.20915613"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="2.48467003"
                        xFract="0.22248985"
                        y3="1.44820002"
                        yFract="0.22568692"
                        z3="2.01643003"
                        zFract="0.10365071"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="3.71958998"
                        xFract="0.22248941"
                        y3="3.58714998"
                        yFract="0.55902004"
                        z3="2.01643003"
                        zFract="0.10365071"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="4.95451004"
                        xFract="0.22248898"
                        y3="5.72610001"
                        yFract="0.89235317"
                        z3="2.01643003"
                        zFract="0.10365071"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="0.01482002"
                        xFract="0.00026797"
                        y3="0.02222997"
                        yFract="0.00346431"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="1.24974"
                        xFract="0.00026753"
                        y3="2.16118"
                        yFract="0.33679744"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="2.48465999"
                        xFract="0.00026709"
                        y3="4.30013003"
                        yFract="0.67013057"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="4.99808691"
                        xFract="0.56147601"
                        y3="1.45110858"
                        yFract="0.22614019"
                        z3="8.2065403"
                        zFract="0.42184143"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="6.24294378"
                        xFract="0.56038174"
                        y3="3.62130773"
                        yFract="0.56434317"
                        z3="8.46768536"
                        zFract="0.43526509"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="7.45105279"
                        xFract="0.55886736"
                        y3="5.73324928"
                        yFract="0.89346731"
                        z3="8.14390417"
                        zFract="0.41862174"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="7.49461735"
                        xFract="0.89740216"
                        y3="1.46404034"
                        yFract="0.22815547"
                        z3="8.1946879"
                        zFract="0.42123218"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.7393849"
                        xFract="0.89903818"
                        y3="3.59904497"
                        yFract="0.56087375"
                        z3="8.18454006"
                        zFract="0.42071055"/>
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                        xFract="0.89187216"
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                        xFract="0.67318337"
                        y3="2.17913872"
                        yFract="0.33959612"
                        z3="6.13105388"
                        zFract="0.31515504"/>
                  <atom elementType="Ni"
                        id="a44"
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                        xFract="0.67119968"
                        y3="4.30252313"
                        yFract="0.67050351"
                        z3="6.15098246"
                        zFract="0.31617943"/>
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                        yFract="0.00570571"
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                        xFract="0.77927202"
                        y3="2.88259603"
                        yFract="0.44922263"
                        z3="4.06510055"
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                  <atom elementType="Ni"
                        id="a52"
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                        yFract="0.67013057"
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                        xFract="0.66693391"
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                        id="a63"
                        x3="6.18945003"
                        xFract="0.66693483"
                        y3="2.16118"
                        yFract="0.33679744"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a64"
                        x3="7.42437002"
                        xFract="0.66693439"
                        y3="4.30013003"
                        yFract="0.67013057"
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                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a30 a60" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a50" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a50" order="S"/>
                  <bond atomRefs2="a43 a51" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a52" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a48 a54" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a63" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a62" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a63" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a64" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a64" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="C 4 H 15 Ni 45">
                  <atomArray count="4 15 45" elementType="C H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2689.245800000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7.45Ni.8H/c1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H,1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,16;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;5;8;9;10;11;13;14;15/CRV:3.3,4.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:64HHHHH3HHHH2H4H2HHH2H3CCCCNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNi/rB:;;;;;;;;;;;;;;;s2s3s6s16;s12s16;s1s4s7s18;s8s11;s9s13s16s20;s9s21;s20;s10s20s23;s10s22s24;s20s23s24;s23s26;s24s26s27;s25s28;s27s28;s28s29s30;s29s31;;s30s33;s31s34;s10s11s14s20s21s24;s5s16s18s21s22s36;s15s22s37;s5s14s36s37;s5s15s37s38s39;s15s38s40;s23s24s36;s10s24s25s36s39s42;s25s38s40s43;s23s26s27;s24s25s26s28s29;s23s24s27s28s30s42;s24s25s28s29s31s43s47;s25s29s32s44s48;s42s43s47s48;s43s44s48s49s50;s44s49s51;s30s31s47s48s50;s31s32s48s49s51s53;s32s49s52s54;s50s51s53s54;s51s52s54s55s56;s52s55s57;s30s33s34;s30s31s34s35s53s59;s31s32s35s54s60;s53s59s60;s53s54s56s60s61s62;s54s55s57s61s63;/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">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-06</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E+00</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0100</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">481.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">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>
            </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 H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE Ni 06Sep2000</array>
                  <array dictRef="cc:atomType" size="3">H C Ni</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">1.000 12.011 58.690</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">1.000 4.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">15 4 45</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.409558000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">3.704772000 6.416854000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 19.454088000</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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3744">-15.1773 -12.8342 -11.2969 -8.4948 -8.1109 -7.4410 -6.9101 -6.7219 -6.1701 -5.9605 -5.7134 -5.5356 -5.4796 -5.2931 -4.9560 -4.6854 -4.5729 -4.5467 -4.4563 -4.4266 -4.4148 -4.4074 -4.3908 -4.3367 -4.1445 -4.0384 -3.9273 -3.8978 -3.8652 -3.8546 -3.8349 -3.8276 -3.6838 -3.6008 -3.3576 -3.3184 -3.2864 -3.2738 -3.2606 -3.1934 -3.0081 -2.8954 -2.8542 -2.8492 -2.8397 -2.8348 -2.7949 -2.7377 -2.7112 -2.6970 -2.6868 -2.6845 -2.6012 -2.5808 -2.5544 -2.5318 -2.5274 -2.5234 -2.5216 -2.5137 -2.5052 -2.4857 -2.4657 -2.4623 -2.3991 -2.3978 -2.3775 -2.3508 -2.3460 -2.3413 -2.3235 -2.2926 -2.2746 -2.2070 -2.1943 -2.1826 -2.1797 -2.1658 -2.1321 -2.1209 -2.1084 -2.0160 -1.9420 -1.9079 -1.8811 -1.8339 -1.7965 -1.7812 -1.7646 -1.7124 -1.6585 -1.6441 -1.6428 -1.5981 -1.5797 -1.5745 -1.5689 -1.5637 -1.5581 -1.5365 -1.5308 -1.5097 -1.4953 -1.4908 -1.4838 -1.4705 -1.4091 -1.4010 -1.3819 -1.3674 -1.3379 -1.3358 -1.3340 -1.3048 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                  </list>
               </module>
               <module id="vasp.doscar">
                  <module cmlx:templateRef="totals">
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                  </module>

               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7.45Ni.8H/c1-3-4-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3H,1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,16;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;5;8;9;10;11;13;14;15/CRV:3.3,4.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:64HHHHH3HHHH2H4H2HHH2H3CCCCNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNi/rB:;;;;;;;;;;;;;;;s2s3s6s16;s12s16;s1s4s7s18;s8s11;s9s13s16s20;s9s21;s20;s10s20s23;s10s22s24;s20s23s24;s23s26;s24s26s27;s25s28;s27s28;s28s29s30;s29s31;;s30s33;s31s34;s10s11s14s20s21s24;s5s16s18s21s22s36;s15s22s37;s5s14s36s37;s5s15s37s38s39;s15s38s40;s23s24s36;s10s24s25s36s39s42;s25s38s40s43;s23s26s27;s24s25s26s28s29;s23s24s27s28s30s42;s24s25s28s29s31s43s47;s25s29s32s44s48;s42s43s47s48;s43s44s48s49s50;s44s49s51;s30s31s47s48s50;s31s32s48s49s51s53;s32s49s52s54;s50s51s53s54;s51s52s54s55s56;s52s55s57;s30s33s34;s30s31s34s35s53s59;s31s32s35s54s60;s53s59s60;s53s54s56s60s61s62;s54s55s57s61s63;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
