<?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">2020-11-18T21:42:55.000Z</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">28.105517126</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>
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.99999997"
                        zFract="0.39138223"/>
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                        id="a2"
                        x3="4.96855496"
                        xFract="0.55259404"
                        y3="1.44872553"
                        yFract="0.22371103"
                        z3="15.11235623"
                        zFract="0.5377007"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.72324813"
                        xFract="0.8886923"
                        y3="3.59898165"
                        yFract="0.55575185"
                        z3="15.07299699"
                        zFract="0.53630029"/>
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                        id="a4"
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                        xFract="0.2234306"
                        y3="3.58115789"
                        yFract="0.55299952"
                        z3="15.11007406"
                        zFract="0.5376195"/>
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                        id="a5"
                        x3="6.23086802"
                        xFract="0.55537106"
                        y3="3.5991486"
                        yFract="0.55577763"
                        z3="15.07278085"
                        zFract="0.5362926"/>
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                        id="a6"
                        x3="9.96852322"
                        xFract="0.88853932"
                        y3="5.75784272"
                        yFract="0.88912144"
                        z3="15.06389895"
                        zFract="0.53597658"/>
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                        xFract="0.22213142"
                        y3="5.75810357"
                        yFract="0.88916172"
                        z3="15.06410524"
                        zFract="0.53598392"/>
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                        id="a8"
                        x3="2.50828982"
                        xFract="0.22356571"
                        y3="1.4489165"
                        yFract="0.22374052"
                        z3="15.11331323"
                        zFract="0.53773475"/>
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                        x3="7.47673186"
                        xFract="0.55527779"
                        y3="5.75825608"
                        yFract="0.88918527"
                        z3="15.07659196"
                        zFract="0.5364282"/>
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                        id="a10"
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                        xFract="0.3330544"
                        y3="6.47096041"
                        yFract="0.9992405"
                        z3="17.13985001"
                        zFract="0.60983934"/>
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                        id="a11"
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                        xFract="0.66728181"
                        y3="6.47171518"
                        yFract="0.99935705"
                        z3="17.1384453"
                        zFract="0.60978936"/>
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                        id="a12"
                        x3="8.71490459"
                        xFract="0.99862315"
                        y3="2.16073247"
                        yFract="0.33365857"
                        z3="17.13983006"
                        zFract="0.60983863"/>
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                        id="a13"
                        x3="3.7368709"
                        xFract="0.33271495"
                        y3="2.16320684"
                        yFract="0.33404066"
                        z3="17.62558108"
                        zFract="0.62712175"/>
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                        xFract="0.66737881"
                        y3="2.16054785"
                        yFract="0.33363006"
                        z3="17.13867099"
                        zFract="0.60979739"/>
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                        xFract="0.99865269"
                        y3="4.32569577"
                        yFract="0.66797046"
                        z3="17.13868954"
                        zFract="0.60979805"/>
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                        id="a16"
                        x3="7.4760026"
                        xFract="0.99957446"
                        y3="0.00257015"
                        yFract="0.00039688"
                        z3="17.14425246"
                        zFract="0.60999598"/>
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                        id="a17"
                        x3="7.47723238"
                        xFract="0.88869975"
                        y3="1.44072257"
                        yFract="0.22247522"
                        z3="15.06261059"
                        zFract="0.53593074"/>
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                        id="a18"
                        x3="8.72398428"
                        xFract="0.77777778"
                        y3="5.03679467"
                        yFract="0.77777778"
                        z3="13.03517246"
                        zFract="0.46379408"/>
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                        id="a19"
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                        xFract="0.44444444"
                        y3="5.03679467"
                        yFract="0.77777778"
                        z3="13.03517246"
                        zFract="0.46379408"/>
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                        id="a20"
                        x3="2.4925669"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.99999997"
                        zFract="0.39138223"/>
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                        id="a21"
                        x3="4.98513388"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.99999997"
                        zFract="0.39138223"/>
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                        id="a22"
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                        xFract="0.0000"
                        y3="2.15862626"
                        yFract="0.33333333"
                        z3="10.99999997"
                        zFract="0.39138223"/>
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                        id="a23"
                        x3="3.73885036"
                        xFract="0.33333333"
                        y3="2.15862626"
                        yFract="0.33333333"
                        z3="10.99999997"
                        zFract="0.39138223"/>
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                        id="a24"
                        x3="6.23141733"
                        xFract="0.66666667"
                        y3="2.15862626"
                        yFract="0.33333333"
                        z3="10.99999997"
                        zFract="0.39138223"/>
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                        id="a25"
                        x3="2.49256694"
                        xFract="0.0000"
                        y3="4.31725258"
                        yFract="0.66666667"
                        z3="10.99999997"
                        zFract="0.39138223"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="4.98513385"
                        xFract="0.33333333"
                        y3="4.31725258"
                        yFract="0.66666667"
                        z3="10.99999997"
                        zFract="0.39138223"/>
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                        id="a27"
                        x3="7.47770082"
                        xFract="0.66666667"
                        y3="4.31725258"
                        yFract="0.66666667"
                        z3="10.99999997"
                        zFract="0.39138223"/>
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                        id="a28"
                        x3="1.24628345"
                        xFract="0.11111111"
                        y3="0.71954209"
                        yFract="0.11111111"
                        z3="13.03517246"
                        zFract="0.46379408"/>
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                        y3="0.71954209"
                        yFract="0.11111111"
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                        zFract="0.46379408"/>
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                        y3="0.71954209"
                        yFract="0.11111111"
                        z3="13.03517246"
                        zFract="0.46379408"/>
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                        xFract="0.11111111"
                        y3="2.87816835"
                        yFract="0.44444444"
                        z3="13.03517246"
                        zFract="0.46379408"/>
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                        z3="13.03517246"
                        zFract="0.46379408"/>
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                        xFract="0.11111111"
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                        yFract="0.77777778"
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                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
               </bondArray>
               <formula concise="CH10NNi36Na">
                  <atomArray count="1 10 1 36 1" elementType="C H N Ni Na"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2161.9695700000016</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CHN.Na.36Ni.9H/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:46,47;48;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:1.2,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:49NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiH3H3HHH3H3H2HH0C3N1Na3H/rB:;;s2;s2s3s4;s3;s4s5;s2s4;s3s5s6s7;s7s9;s6s9s10;s3;;s2s5s12s13;s3s6s11s12;s12s14;s2s3s5s12s14s16;s3s6s9;s5s7s9s18;s1;s20;s1s20;s20s21s22;s21s23;s22s23;s19s23s24s25;s18s19s24s26;s1s8s20s22;s2s8s20s21s23s28;s2s17s21s24s29;s4s8s22s23s25s28s29;s2s4s5s19s23s24s26s29s30s31;s3s5s17s18s19s24s27s30s32;s4s7s19s25s26s31s32;s4s5s7s10s13s14;s3s5s9s10s11s12s14s15s35;s13s14s35;s12s14s36;s13;s35;s10s35s36;s11s15s36;s14s16;s13;;s13;s46;s23s25s26;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">2</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">380.0000</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="6">PAW_PBE Ni 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE Na 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="6">Ni H C N Na H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">58.690 1.000 12.011 14.001 22.990 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">10.000 1.000 4.000 5.000 1.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">36 9 1 1 1 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.477700787 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">3.738850393 6.475878843 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 28.105517126</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3380">-19.5422 -11.5453 -10.4193 -9.2994 -7.6877 -7.6783 -7.6752 -7.6609 -7.6584 -7.6544 -7.6032 -6.5136 -6.5097 -6.5093 -6.5080 -6.5078 -6.5053 -6.4344 -6.4322 -6.2706 -5.7915 -5.7890 -5.7870 -5.7847 -5.7843 -5.7835 -5.6235 -5.3436 -5.3225 -5.2016 -5.1915 -5.1899 -5.1893 -5.1871 -5.1832 -5.0580 -5.0549 -5.0533 -5.0520 -5.0515 -5.0498 -4.8378 -4.8378 -4.8374 -4.8365 -4.7757 -4.7748 -4.7141 -4.7115 -4.7100 -4.7069 -4.7017 -4.7002 -4.6993 -4.6974 -4.5749 -4.5747 -4.5109 -4.5105 -4.3179 -4.3054 -4.3043 -4.2982 -4.2968 -4.2959 -4.2812 -4.2806 -4.2307 -3.9330 -3.9329 -3.8989 -3.8960 -3.8864 -3.8847 -3.8847 -3.8823 -3.8799 -3.8796 -3.8600 -3.8298 -3.8183 -3.8158 -3.8149 -3.8138 -3.8113 -3.7662 -3.7662 -3.6801 -3.6500 -3.6475 -3.6472 -3.6220 -3.6167 -3.6140 -3.6135 -3.6075 -3.6045 -3.6040 -3.5003 -3.5002 -3.4935 -3.4932 -3.4579 -3.4563 -3.4540 -3.4531 -3.4514 -3.4441 -3.4411 -3.4399 -3.4183 -3.3431 -3.3428 -3.2523 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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" 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 a15" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a34" 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 a33" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" 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 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" 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 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a44" 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 a35" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" 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 a48" 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 a48" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a48" 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 a38" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
               </bondArray>
               <formula concise="CH10NNi36Na">
                  <atomArray count="1 10 1 36 1" elementType="C H N Ni Na"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2161.9695700000016</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CHN.Na.36Ni.9H/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:46,47;48;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:1.2,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:49NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiH3H2H3H2H2HH3H3H2C2N1Na3H/rB:;;s2;s2s3s4;s3;s4s5;s2s4;s3s5s6s7;s8;s2s10;s8s10;s2s4s8s10s11s12;s2s5s11s13;s4s12s13;s11s14;s2s3s5s14s16;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;s11s14s16;s10s11s13;s10s12;;s46;s23s25s26;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
