<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-08-17T10:33:06.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.477700786368178</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">36.105517126</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>
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                        id="a1"
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="14.9999999"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.98816216"
                        xFract="0.55590571"
                        y3="1.43979425"
                        yFract="0.22233187"
                        z3="19.07678829"
                        zFract="0.52836214"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.72721576"
                        xFract="0.88922616"
                        y3="3.59893936"
                        yFract="0.55574532"
                        z3="19.07950632"
                        zFract="0.52843742"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.74176621"
                        xFract="0.22248369"
                        y3="3.59937434"
                        yFract="0.55581249"
                        z3="19.07774292"
                        zFract="0.52838858"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.23469275"
                        xFract="0.5558658"
                        y3="3.59936547"
                        yFract="0.55581112"
                        z3="19.07755229"
                        zFract="0.5283833"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="9.97367434"
                        xFract="0.88924622"
                        y3="5.75760914"
                        yFract="0.88908537"
                        z3="19.07893152"
                        zFract="0.5284215"/>
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                        id="a7"
                        x3="4.98836388"
                        xFract="0.22252853"
                        y3="5.75796408"
                        yFract="0.88914018"
                        z3="19.07781116"
                        zFract="0.52839047"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.49520848"
                        xFract="0.22250899"
                        y3="1.43994534"
                        yFract="0.2223552"
                        z3="19.07729558"
                        zFract="0.52837619"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="7.48053162"
                        xFract="0.55585136"
                        y3="5.75740871"
                        yFract="0.88905442"
                        z3="19.07887411"
                        zFract="0.52841991"/>
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                        id="a10"
                        x3="2.49958637"
                        xFract="0.33416076"
                        y3="0.0014414"
                        yFract="0.00022258"
                        z3="21.17024575"
                        zFract="0.58634379"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.99255244"
                        xFract="0.66762705"
                        y3="0.0004107"
                        yFract="0.00006342"
                        z3="21.16809278"
                        zFract="0.58628416"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.25363571"
                        xFract="0.00095034"
                        y3="2.15905218"
                        yFract="0.3333991"
                        z3="21.17062991"
                        zFract="0.58635443"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="3.74605138"
                        xFract="0.3342065"
                        y3="2.15978972"
                        yFract="0.33351299"
                        z3="21.16273147"
                        zFract="0.58613567"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="6.24057643"
                        xFract="0.66783195"
                        y3="2.15939786"
                        yFract="0.33345248"
                        z3="21.16221733"
                        zFract="0.58612143"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="2.49919121"
                        xFract="0.00081752"
                        y3="4.31813784"
                        yFract="0.66680337"
                        z3="21.17079094"
                        zFract="0.58635889"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.00781992"
                        xFract="0.0009647"
                        y3="0.00104993"
                        yFract="0.00016213"
                        z3="21.16963954"
                        zFract="0.586327"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="7.48150581"
                        xFract="0.88933957"
                        y3="1.43983758"
                        yFract="0.22233856"
                        z3="19.07712516"
                        zFract="0.52837147"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="8.72398428"
                        xFract="0.77777778"
                        y3="5.03679467"
                        yFract="0.77777778"
                        z3="17.03517222"
                        zFract="0.47181632"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="6.2314173"
                        xFract="0.44444444"
                        y3="5.03679467"
                        yFract="0.77777778"
                        z3="17.03517222"
                        zFract="0.47181632"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="2.4925669"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="14.9999999"
                        zFract="0.41544897"/>
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                        id="a21"
                        x3="4.98513388"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="14.9999999"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="1.24628345"
                        xFract="0.0000"
                        y3="2.15862626"
                        yFract="0.33333333"
                        z3="14.9999999"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.73885036"
                        xFract="0.33333333"
                        y3="2.15862626"
                        yFract="0.33333333"
                        z3="14.9999999"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="6.23141733"
                        xFract="0.66666667"
                        y3="2.15862626"
                        yFract="0.33333333"
                        z3="14.9999999"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="2.49256694"
                        xFract="0.0000"
                        y3="4.31725258"
                        yFract="0.66666667"
                        z3="14.9999999"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="4.98513385"
                        xFract="0.33333333"
                        y3="4.31725258"
                        yFract="0.66666667"
                        z3="14.9999999"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.47770082"
                        xFract="0.66666667"
                        y3="4.31725258"
                        yFract="0.66666667"
                        z3="14.9999999"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.24628345"
                        xFract="0.11111111"
                        y3="0.71954209"
                        yFract="0.11111111"
                        z3="17.03517222"
                        zFract="0.47181632"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="3.73885036"
                        xFract="0.44444444"
                        y3="0.71954209"
                        yFract="0.11111111"
                        z3="17.03517222"
                        zFract="0.47181632"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="6.23141733"
                        xFract="0.77777778"
                        y3="0.71954209"
                        yFract="0.11111111"
                        z3="17.03517222"
                        zFract="0.47181632"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.4925669"
                        xFract="0.11111111"
                        y3="2.87816835"
                        yFract="0.44444444"
                        z3="17.03517222"
                        zFract="0.47181632"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="4.98513381"
                        xFract="0.44444444"
                        y3="2.87816835"
                        yFract="0.44444444"
                        z3="17.03517222"
                        zFract="0.47181632"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="7.47770079"
                        xFract="0.77777778"
                        y3="2.87816835"
                        yFract="0.44444444"
                        z3="17.03517222"
                        zFract="0.47181632"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.73885039"
                        xFract="0.11111111"
                        y3="5.03679467"
                        yFract="0.77777778"
                        z3="17.03517222"
                        zFract="0.47181632"/>
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                        id="a35"
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                        xFract="0.33420571"
                        y3="4.31941507"
                        yFract="0.6670006"
                        z3="21.16621204"
                        zFract="0.58623207"/>
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                        xFract="0.66752114"
                        y3="4.31813233"
                        yFract="0.66680252"
                        z3="21.17093212"
                        zFract="0.5863628"/>
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                        y3="2.87947278"
                        yFract="0.44464587"
                        z3="22.0184102"
                        zFract="0.60983506"/>
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                        zFract="0.61016608"/>
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                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
               </bondArray>
               <formula concise="CH13Ni36">
                  <atomArray count="1 13 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/CH4.36Ni.9H/h1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:46;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;37;38;39;40;41;42;43;44;45/rA:50NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiH3H2H3H2H2HH2H3H3CHHHH/rB:;;s2;s2s3s4;s3;s4s5;s2s4;s3s5s6s7;s8;s2s10;s8s10;s2s4s8s10s11s12;s2s5s11s13;s4s12s13;s10s12;s2s3s5s14;s3s6s9;s5s7s9s18;s1;s20;s1s20;s20s21s22;s21s23;s22s23;s19s23s24s25;s18s19s24s26;s1s8s20s22;s2s8s20s21s23s28;s2s17s21s24s29;s4s8s22s23s25s28s29;s2s4s5s19s23s24s26s29s30s31;s3s5s17s18s19s24s27s30s32;s4s7s19s25s26s31s32;s4s5s7s13s14s15;s3s5s9s14s35;s13s14s35;s14s36;s12s13s15;s15s35;s35s36;s36;s11s14;s10s11s13;s10s12s16;;s46;s46;s46;s46;/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">700</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</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">377.0000</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">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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="4">PAW_PBE Ni 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Ni H C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.690 1.000 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 1.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 9 1 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <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="3640">-15.0481 -11.9253 -10.8051 -9.1876 -9.1815 -9.1734 -9.1693 -9.1686 -9.1654 -9.0891 -8.0224 -8.0219 -8.0214 -8.0211 -8.0209 -8.0205 -7.9405 -7.9366 -7.7665 -7.4214 -7.3698 -7.3575 -7.2940 -7.2938 -7.2936 -7.2935 -7.2885 -7.2822 -6.7043 -6.7038 -6.7036 -6.7032 -6.7029 -6.7026 -6.5645 -6.5638 -6.5635 -6.5630 -6.5625 -6.5619 -6.3560 -6.3557 -6.3470 -6.3469 -6.2955 -6.2953 -6.2190 -6.2186 -6.2183 -6.2179 -6.2176 -6.2171 -6.2129 -6.2129 -6.1015 -6.1015 -6.0139 -6.0137 -5.8068 -5.8060 -5.8059 -5.8053 -5.8052 -5.8048 -5.7856 -5.7853 -5.7463 -5.4439 -5.4439 -5.4026 -5.4025 -5.3978 -5.3975 -5.3970 -5.3968 -5.3964 -5.3955 -5.3885 -5.3196 -5.3180 -5.3179 -5.3176 -5.3169 -5.3161 -5.2853 -5.2852 -5.1804 -5.1580 -5.1579 -5.1336 -5.1336 -5.1228 -5.1219 -5.1213 -5.1205 -5.1196 -5.1186 -5.0155 -5.0154 -4.9945 -4.9944 -4.9704 -4.9690 -4.9686 -4.9679 -4.9669 -4.9666 -4.9552 -4.9544 -4.8424 -4.8420 -4.7921 -4.7211 -4.7202 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">36.105517126</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                        x3="6.23717"
                        xFract="0.44515775"
                        y3="5.03752"
                        yFract="0.77788978"
                        z3="22.03154"
                        zFract="0.61019871"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.72992"
                        xFract="0.77847156"
                        y3="5.03809"
                        yFract="0.7779778"
                        z3="22.03312"
                        zFract="0.61024247"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.2388"
                        xFract="0.77864247"
                        y3="0.72113"
                        yFract="0.11135631"
                        z3="22.02701"
                        zFract="0.61007325"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.74647"
                        xFract="0.44529063"
                        y3="0.72178"
                        yFract="0.11145669"
                        z3="22.02798"
                        zFract="0.61010011"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.25251"
                        xFract="0.11190689"
                        y3="0.72002"
                        yFract="0.11118491"
                        z3="22.03421"
                        zFract="0.61027266"/>
                  <atom elementType="C"
                        id="a46"
                        x3="4.95371"
                        xFract="0.49601279"
                        y3="2.15584"
                        yFract="0.33290308"
                        z3="25.28596"
                        zFract="0.70033507"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.31117"
                        xFract="0.6050674"
                        y3="1.36253"
                        yFract="0.21040079"
                        z3="24.63011"
                        zFract="0.68217026"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.42329"
                        xFract="0.36742449"
                        y3="2.90257"
                        yFract="0.44821252"
                        z3="24.69547"
                        zFract="0.68398051"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.27941"
                        xFract="0.43827376"
                        y3="1.73574"
                        yFract="0.26803157"
                        z3="26.03125"
                        zFract="0.72097707"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.8016"
                        xFract="0.57332573"
                        y3="2.62309"
                        yFract="0.40505545"
                        z3="25.76589"
                        zFract="0.7136275"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
               </bondArray>
               <formula concise="CH13Ni36">
                  <atomArray count="1 13 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/CH4.36Ni.9H/h1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:46;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;37;38;39;40;41;42;43;44;45/rA:50NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiH3H2H3H2H2HH2H3H3CHHHH/rB:;;s2;s2s3s4;s3;s4s5;s2s4;s3s5s6s7;s8;s2s10;s8s10;s2s4s8s10s11s12;s2s5s11s13;s4s12s13;s10s12;s2s3s5s14;s3s6s9;s5s7s9s18;s1;s20;s1s20;s20s21s22;s21s23;s22s23;s19s23s24s25;s18s19s24s26;s1s8s20s22;s2s8s20s21s23s28;s2s17s21s24s29;s4s8s22s23s25s28s29;s2s4s5s19s23s24s26s29s30s31;s3s5s17s18s19s24s27s30s32;s4s7s19s25s26s31s32;s4s5s7s13s14s15;s3s5s9s14s35;s13s14s35;s14s36;s12s13s15;s15s35;s35s36;s36;s11s14;s10s11s13;s10s12s16;;s46;s46;s46;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
