<?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">2019-05-19T01:00:33.000+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="7.42030186"
                        xFract="0.88806479"
                        y3="1.43052598"
                        yFract="0.2224515"
                        z3="4.0408532"
                        zFract="0.19184648"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="2.47669926"
                        xFract="0.22227694"
                        y3="1.43096192"
                        yFract="0.22251929"
                        z3="4.02570683"
                        zFract="0.19112738"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="4.95496197"
                        xFract="0.55599793"
                        y3="1.43129818"
                        yFract="0.22257158"
                        z3="4.0420243"
                        zFract="0.19190208"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="8.65918986"
                        xFract="0.88833171"
                        y3="3.57290988"
                        yFract="0.55559925"
                        z3="4.03584864"
                        zFract="0.19160888"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.71725846"
                        xFract="0.22300312"
                        y3="3.57033366"
                        yFract="0.55519864"
                        z3="4.03766701"
                        zFract="0.19169521"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="6.18810206"
                        xFract="0.55538875"
                        y3="3.57499433"
                        yFract="0.55592339"
                        z3="4.0181842"
                        zFract="0.19077023"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="9.90130085"
                        xFract="0.88907615"
                        y3="5.71473456"
                        yFract="0.88866004"
                        z3="4.03277134"
                        zFract="0.19146278"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="4.94900596"
                        xFract="0.22215612"
                        y3="5.71467649"
                        yFract="0.88865101"
                        z3="4.0405699"
                        zFract="0.19183303"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.42667195"
                        xFract="0.55575484"
                        y3="5.71555177"
                        yFract="0.88878712"
                        z3="4.04025943"
                        zFract="0.19181829"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="3.71382926"
                        xFract="0.00106288"
                        y3="6.41887051"
                        yFract="0.9981555"
                        z3="6.04335754"
                        zFract="0.28691883"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="2.47535493"
                        xFract="0.33191995"
                        y3="0.01846385"
                        yFract="0.00287119"
                        z3="6.02837526"
                        zFract="0.28620752"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="8.6625539"
                        xFract="0.66742765"
                        y3="6.41988618"
                        yFract="0.99831344"
                        z3="6.04303739"
                        zFract="0.28690363"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="1.26600399"
                        xFract="0.00463121"
                        y3="2.13321901"
                        yFract="0.33172258"
                        z3="6.02751778"
                        zFract="0.28616681"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.68559167"
                        xFract="0.33046161"
                        y3="2.13341168"
                        yFract="0.33175254"
                        z3="6.02924347"
                        zFract="0.28624874"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="6.19055005"
                        xFract="0.66916172"
                        y3="2.11594741"
                        yFract="0.32903679"
                        z3="6.11720215"
                        zFract="0.29042473"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="9.90084129"
                        xFract="0.99995055"
                        y3="4.28793146"
                        yFract="0.66678746"
                        z3="6.03752985"
                        zFract="0.28664215"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="4.93680824"
                        xFract="0.3304219"
                        y3="4.30109298"
                        yFract="0.66883412"
                        z3="6.1116133"
                        zFract="0.29015939"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="7.44018768"
                        xFract="0.66759317"
                        y3="4.30055704"
                        yFract="0.66875078"
                        z3="6.11074572"
                        zFract="0.2901182"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.18898103"
                        xFract="0.55671947"
                        y3="3.55940174"
                        yFract="0.55349869"
                        z3="7.27572917"
                        zFract="0.3454278"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.18848106"
                        xFract="0.54076013"
                        y3="3.76379625"
                        yFract="0.58528271"
                        z3="8.35504349"
                        zFract="0.39667011"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.20946818"
                        xFract="0.68758777"
                        y3="1.91172859"
                        yFract="0.29728009"
                        z3="7.58228274"
                        zFract="0.35998196"/>
               </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 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 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 a9" order="S"/>
                  <bond atomRefs2="a6 a8" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" 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 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" 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 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a22" 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 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="CH2Ni36">
                  <atomArray count="1 2 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/CH.36Ni.H/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <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;39/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:39NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiCHH/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;s26;s20;s25s27;s20s29;s20s21s23s29s31;s19s21s24s32;s22s25s30;s23s24s26s28s32s33;s22s24s27s30s33s34s35;s33s35s36;s37;s33;/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">366.0000</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 2</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">-204.32503942</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
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                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-204.31981942</scalar>
                     <scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">0.8507</scalar>
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               </property>
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                  <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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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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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"
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                        y3="2.14358"
                        yFract="0.33333375"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="2.14358"
                        yFract="0.33333375"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="2.47519"
                        xFract="0.00000036"
                        y3="4.28715"
                        yFract="0.66666594"
                        z3="0.0000"
                        zFract="0.0000"/>
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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"/>
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                        x3="3.71278"
                        xFract="0.44444344"
                        y3="0.71453"
                        yFract="0.11111177"
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                        zFract="0.09594951"/>
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                        x3="6.18798"
                        xFract="0.77777812"
                        y3="0.71453"
                        yFract="0.11111177"
                        z3="2.02098"
                        zFract="0.09594951"/>
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                        x3="2.47519"
                        xFract="0.11111135"
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                        yFract="0.44444396"
                        z3="2.02098"
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                        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"
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                        zFract="0.09594951"/>
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                        x3="6.18797"
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                        y3="5.00168"
                        yFract="0.77777771"
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                        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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                        x3="7.4203"
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                        zFract="0.19184633"/>
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                        zFract="0.19160894"/>
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                        zFract="0.19169535"/>
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                        z3="4.01818"
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                        id="a25"
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                        zFract="0.19146272"/>
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                        yFract="0.88865156"
                        z3="4.04057"
                        zFract="0.19183303"/>
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                        xFract="0.55575471"
                        y3="5.71555"
                        yFract="0.88878684"
                        z3="4.04026"
                        zFract="0.19181832"/>
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                        x3="3.71383"
                        xFract="0.00106302"
                        y3="6.41887"
                        yFract="0.99815542"
                        z3="6.04336"
                        zFract="0.28691895"/>
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                        y3="0.01846"
                        yFract="0.00287059"
                        z3="6.02838"
                        zFract="0.28620775"/>
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                        yFract="0.99831403"
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                        yFract="0.33172273"
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                        yFract="0.33175228"
                        z3="6.02924"
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                        z3="6.03753"
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                        xFract="0.66759325"
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                        yFract="0.66875124"
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                        x3="6.18898"
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                        y3="3.5594"
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                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="CH2Ni36">
                  <atomArray count="1 2 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/CH.36Ni.H/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <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;39/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:39NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiCHH/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;s26;s20;s25s27;s20s29;s20s21s23s29s31;s19s21s24s32;s22s25s30;s23s24s26s28s32s33;s22s24s27s30s33s34s35;s33s35s36;s37;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
