<?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 Apr 13 2022 15:04:24) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-07-18T11:06:26.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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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="4.9729271"
                        xFract="0.55301968"
                        y3="1.4507855"
                        yFract="0.22402913"
                        z3="19.0916273"
                        zFract="0.52877313"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.72469099"
                        xFract="0.88863471"
                        y3="3.60222665"
                        yFract="0.55625294"
                        z3="19.05910309"
                        zFract="0.52787232"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.73902589"
                        xFract="0.22309548"
                        y3="3.58670422"
                        yFract="0.55385598"
                        z3="19.09347915"
                        zFract="0.52882442"/>
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                        id="a5"
                        x3="6.23093338"
                        xFract="0.55524051"
                        y3="3.60095265"
                        yFract="0.55605621"
                        z3="19.061125"
                        zFract="0.52792832"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="9.96984412"
                        xFract="0.88856101"
                        y3="5.75984966"
                        yFract="0.88943135"
                        z3="19.06141204"
                        zFract="0.52793627"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.98448497"
                        xFract="0.22190202"
                        y3="5.75936002"
                        yFract="0.88935574"
                        z3="19.05800368"
                        zFract="0.52784187"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.50640626"
                        xFract="0.2230608"
                        y3="1.45219355"
                        yFract="0.22424656"
                        z3="19.08989279"
                        zFract="0.52872509"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="7.47846826"
                        xFract="0.55530579"
                        y3="5.76090096"
                        yFract="0.88959369"
                        z3="19.05961326"
                        zFract="0.52788645"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.48611642"
                        xFract="0.33195838"
                        y3="0.00663544"
                        yFract="0.00102464"
                        z3="21.11955866"
                        zFract="0.58493993"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.98705165"
                        xFract="0.66631175"
                        y3="0.00791851"
                        yFract="0.00122277"
                        z3="21.13205189"
                        zFract="0.58528595"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.71535665"
                        xFract="0.9980475"
                        y3="2.16897115"
                        yFract="0.33493078"
                        z3="21.11978613"
                        zFract="0.58494623"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="3.7336501"
                        xFract="0.33200558"
                        y3="2.16681585"
                        yFract="0.33459796"
                        z3="21.51592467"
                        zFract="0.59591792"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="6.23275603"
                        xFract="0.66633116"
                        y3="2.16529039"
                        yFract="0.3343624"
                        z3="21.13044736"
                        zFract="0.58524151"/>
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                        id="a15"
                        x3="9.96815229"
                        xFract="0.99858452"
                        y3="4.33192149"
                        yFract="0.66893183"
                        z3="21.13138863"
                        zFract="0.58526758"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.47592472"
                        xFract="0.99898205"
                        y3="0.01010801"
                        yFract="0.00156087"
                        z3="21.1396178"
                        zFract="0.5854955"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="7.47711562"
                        xFract="0.88859032"
                        y3="1.44193764"
                        yFract="0.22266285"
                        z3="19.05800584"
                        zFract="0.52784193"/>
                  <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"/>
                  <atom elementType="Ni"
                        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"
                        x3="4.98194393"
                        xFract="0.33178059"
                        y3="4.33183821"
                        yFract="0.66891897"
                        z3="21.12970973"
                        zFract="0.58522108"/>
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                        id="a36"
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                        xFract="0.66554359"
                        y3="4.3280923"
                        yFract="0.66834053"
                        z3="21.14195888"
                        zFract="0.58556034"/>
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                        y3="2.95463073"
                        yFract="0.4562517"
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                        zFract="0.61006732"/>
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                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
               </bondArray>
               <formula concise="CH13NNi36">
                  <atomArray count="1 13 1 36" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2138.9798000000014</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH4N.36Ni.9H/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:46,47;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/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiH3H3HHH2H2H3H3HC3NHHHH/rB:;;s2;s2s3s4;s3;s4s5;s2s4;s3s5s6s7;s8;s2s10;s3;s10s11;s2s5s11s12s13;s3s6s12;s11s12s14;s2s3s5s12s14s16;s3s6s9;s5s7s9s18;s1;s20;s1s20;s20s21s22;s21s23;s22s23;s19s23s24s25;s18s19s24s26;s1s8s20s22;s2s8s20s21s23s28;s2s17s21s24s29;s4s8s22s23s25s28s29;s2s4s5s19s23s24s26s29s30s31;s3s5s17s18s19s24s27s30s32;s4s7s19s25s26s31s32;s4s5s7s13s14;s3s5s9s12s14s15s35;s13s14s35;s12s14s36;s13;s35;s35s36;s15s36;s11s14s16;s10s11s13;s10;;s46;s46;s47;s46;s47;/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">382.0000</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="5">PAW_PBE Ni 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ni H C N H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.690 1.000 12.011 14.001 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 1.000 4.000 5.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">36 9 1 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">-21.8177 -15.1307 -12.0232 -11.3725 -10.4459 -10.0217 -8.8769 -8.7875 -8.5928 -8.5822 -8.5374 -8.4817 -8.3044 -8.1253 -7.3292 -7.3108 -7.2644 -7.2476 -7.2472 -7.2417 -7.2196 -7.2095 -7.0864 -6.9579 -6.5204 -6.5186 -6.5171 -6.4998 -6.4749 -6.4745 -5.9214 -5.9196 -5.9157 -5.9147 -5.8956 -5.8950 -5.7851 -5.7839 -5.7748 -5.7587 -5.7571 -5.7530 -5.5649 -5.5633 -5.5530 -5.5526 -5.5144 -5.5026 -5.4506 -5.4340 -5.4331 -5.4216 -5.4147 -5.4139 -5.4104 -5.4100 -5.3056 -5.3034 -5.2311 -5.2307 -5.0595 -5.0334 -5.0314 -5.0265 -5.0173 -5.0166 -4.9836 -4.9834 -4.9272 -4.6474 -4.6460 -4.6345 -4.6323 -4.6225 -4.6213 -4.6035 -4.6013 -4.5996 -4.5897 -4.5803 -4.5746 -4.5311 -4.5301 -4.5263 -4.4918 -4.4916 -4.4768 -4.4766 -4.3917 -4.3597 -4.3593 -4.3418 -4.3406 -4.3372 -4.3288 -4.3280 -4.3243 -4.3222 -4.2445 -4.2154 -4.2150 -4.2050 -4.2040 -4.1961 -4.1950 -4.1950 -4.1844 -4.1820 -4.1715 -4.1466 -4.1440 -4.0636 -4.0399 -4.0375 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        z3="21.99886"
                        zFract="0.60929359"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.73516"
                        xFract="0.45374821"
                        y3="0.59265"
                        yFract="0.09151654"
                        z3="22.02907"
                        zFract="0.6101303"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.25207"
                        xFract="0.11072465"
                        y3="0.73457"
                        yFract="0.11343171"
                        z3="21.98397"
                        zFract="0.60888118"/>
                  <atom elementType="C"
                        id="a46"
                        x3="3.75419"
                        xFract="0.33347812"
                        y3="2.18332"
                        yFract="0.33714652"
                        z3="23.84772"
                        zFract="0.66050072"/>
                  <atom elementType="N"
                        id="a47"
                        x3="2.6922"
                        xFract="0.2381304"
                        y3="1.57882"
                        yFract="0.24380011"
                        z3="24.42969"
                        zFract="0.67661931"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.69351"
                        xFract="0.49958453"
                        y3="1.6589"
                        yFract="0.256166"
                        z3="23.93431"
                        zFract="0.66289897"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.79737"
                        xFract="0.08264331"
                        y3="2.04276"
                        yFract="0.31544136"
                        z3="24.40055"
                        zFract="0.67581223"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.78141"
                        xFract="0.25407472"
                        y3="3.25888"
                        yFract="0.50323363"
                        z3="23.9315"
                        zFract="0.66282114"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.63765"
                        xFract="0.30855224"
                        y3="0.57225"
                        yFract="0.08836638"
                        z3="24.38438"
                        zFract="0.67536437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" 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 a41" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
               </bondArray>
               <formula concise="CH13NNi36">
                  <atomArray count="1 13 1 36" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2138.9798000000014</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH4N.36Ni.9H/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:46,47;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/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiH3H3HHH2H2H3H3HC3NHHHH/rB:;;s2;s2s3s4;s3;s4s5;s2s4;s3s5s6s7;s8;s2s10;s3;s10s11;s2s5s11s12s13;s3s6s12;s11s12s14;s2s3s5s12s14s16;s3s6s9;s5s7s9s18;s1;s20;s1s20;s20s21s22;s21s23;s22s23;s19s23s24s25;s18s19s24s26;s1s8s20s22;s2s8s20s21s23s28;s2s17s21s24s29;s4s8s22s23s25s28s29;s2s4s5s19s23s24s26s29s30s31;s3s5s17s18s19s24s27s30s32;s4s7s19s25s26s31s32;s4s5s7s13s14;s3s5s9s12s14s15s35;s13s14s35;s12s14s36;s13;s35;s35s36;s15s36;s11s14s16;s10s11s13;s10;;s46;s46;s47;s46;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
