<?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">2023-08-15T17:39:28.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.477700787</scalar>
                  <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"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="14.9999999"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.97234728"
                        xFract="0.55323777"
                        y3="1.44695658"
                        yFract="0.22343787"
                        z3="19.10498959"
                        zFract="0.52914322"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.72840449"
                        xFract="0.88965104"
                        y3="3.59549536"
                        yFract="0.5552135"
                        z3="19.06696218"
                        zFract="0.52808999"/>
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                        id="a4"
                        x3="3.74194074"
                        xFract="0.22407076"
                        y3="3.57912129"
                        yFract="0.55268503"
                        z3="19.10420321"
                        zFract="0.52912144"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.23311735"
                        xFract="0.55593598"
                        y3="3.59572784"
                        yFract="0.5552494"
                        z3="19.0659097"
                        zFract="0.52806084"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="9.97207976"
                        xFract="0.88928048"
                        y3="5.75440351"
                        yFract="0.88859036"
                        z3="19.06524572"
                        zFract="0.52804245"/>
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                        id="a7"
                        x3="4.98884278"
                        xFract="0.22281328"
                        y3="5.75510556"
                        yFract="0.88869877"
                        z3="19.06437666"
                        zFract="0.52801838"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.51099555"
                        xFract="0.22410455"
                        y3="1.44662404"
                        yFract="0.22338652"
                        z3="19.1043433"
                        zFract="0.52912532"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="7.48055207"
                        xFract="0.55587373"
                        y3="5.7571544"
                        yFract="0.88901515"
                        z3="19.06680079"
                        zFract="0.52808552"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.23659721"
                        xFract="0.33429127"
                        y3="6.47244371"
                        yFract="0.99946955"
                        z3="21.13927227"
                        zFract="0.58548593"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.73170283"
                        xFract="0.66800778"
                        y3="6.47187805"
                        yFract="0.9993822"
                        z3="21.13903723"
                        zFract="0.58547942"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.25154768"
                        xFract="0.00095078"
                        y3="2.1554299"
                        yFract="0.33283975"
                        z3="21.13960192"
                        zFract="0.58549506"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="3.74790514"
                        xFract="0.33466505"
                        y3="2.15706149"
                        yFract="0.3330917"
                        z3="21.67173008"
                        zFract="0.6002332"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="6.24121387"
                        xFract="0.66821725"
                        y3="2.15551162"
                        yFract="0.33285237"
                        z3="21.1368041"
                        zFract="0.58541757"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="2.4987141"
                        xFract="0.00087607"
                        y3="4.31655312"
                        yFract="0.66655866"
                        z3="21.13903903"
                        zFract="0.58547947"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="3.74528552"
                        xFract="0.00104123"
                        y3="6.47353904"
                        yFract="0.99963869"
                        z3="21.14447688"
                        zFract="0.58563008"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="7.48100406"
                        xFract="0.88932246"
                        y3="1.43919012"
                        yFract="0.22223858"
                        z3="19.06437666"
                        zFract="0.52801838"/>
                  <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"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="4.9925521"
                        xFract="0.33428347"
                        y3="4.31779539"
                        yFract="0.66675049"
                        z3="21.13667809"
                        zFract="0.58541408"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="7.48492955"
                        xFract="0.66783357"
                        y3="4.31465971"
                        yFract="0.66626628"
                        z3="21.15157739"
                        zFract="0.58582674"/>
                  <atom elementType="H"
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                        xFract="0.45811494"
                        y3="2.9575112"
                        yFract="0.4566965"
                        z3="22.06285934"
                        zFract="0.61106615"/>
                  <atom elementType="H"
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                        y3="2.95518409"
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                        z3="22.06798741"
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               </bondArray>
               <formula concise="CH12Ni36">
                  <atomArray count="1 12 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/CH3.36Ni.9H/h1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <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/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:49NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiH3H2H3H3H3H2HHHCHHH/rB:;;s2;s2s3s4;s3;s4s5;s2s4;s3s5s6s7;s7s9;s6s9s10;s8;s12;s2s5s13;s4s12s13;s7s10s15;s2s3s5s14;s3s6s9;s5s7s9s18;s1;s20;s1s20;s20s21s22;s21s23;s22s23;s19s23s24s25;s18s19s24s26;s1s8s20s22;s2s8s20s21s23s28;s2s17s21s24s29;s4s8s22s23s25s28s29;s2s4s5s19s23s24s26s29s30s31;s3s5s17s18s19s24s27s30s32;s4s7s19s25s26s31s32;s4s5s7s10s13s14s15s16;s3s5s9s10s11s14s35;s13s14s35;s14s36;s12s13s15;s15s16s35;s10s35s36;s11s36;s14;s13;s12;s13;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">376.0000</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 3</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">-15.2799 -11.7890 -10.6544 -9.4811 -9.4560 -9.0888 -9.0880 -9.0825 -9.0185 -8.8982 -8.2079 -8.1772 -7.8664 -7.8639 -7.8637 -7.8571 -7.8549 -7.8536 -7.7620 -7.7597 -7.6002 -7.1458 -7.1410 -7.1407 -7.1203 -7.0790 -7.0789 -6.5507 -6.5482 -6.5427 -6.5419 -6.5156 -6.5153 -6.4102 -6.4091 -6.4021 -6.3853 -6.3691 -6.3685 -6.1840 -6.1836 -6.1761 -6.1757 -6.1351 -6.1221 -6.0921 -6.0593 -6.0591 -6.0477 -6.0360 -6.0357 -6.0187 -6.0182 -5.9367 -5.9353 -5.8460 -5.8454 -5.7525 -5.6958 -5.6713 -5.6522 -5.6375 -5.6372 -5.6256 -5.5885 -5.5881 -5.5174 -5.2842 -5.2833 -5.2707 -5.2687 -5.2478 -5.2477 -5.2274 -5.2270 -5.2267 -5.2259 -5.2054 -5.1611 -5.1606 -5.1601 -5.1453 -5.1209 -5.1208 -5.0878 -5.0868 -5.0104 -4.9905 -4.9902 -4.9760 -4.9756 -4.9614 -4.9556 -4.9539 -4.9476 -4.9471 -4.8505 -4.8504 -4.8297 -4.8297 -4.8273 -4.8259 -4.8225 -4.8057 -4.8048 -4.7977 -4.7926 -4.7335 -4.7334 -4.6663 -4.6655 -4.6306 -4.6302 -4.6104 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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 46 47 48 49</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="49">-0.002 -0.006 -0.005 -0.006 -0.005 -0.005 -0.005 -0.006 -0.005 -0.001 -0.001 -0.001 0.001 -0.001 -0.001 -0.001 -0.005 -0.006 -0.006 -0.005 -0.005 -0.005 -0.004 -0.005 -0.005 -0.005 -0.004 -0.006 -0.006 -0.006 -0.006 -0.006 -0.006 -0.006 -0.001 -0.000 -0.002 -0.004 -0.002 -0.002 -0.004 -0.004 -0.002 -0.002 -0.002 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="49">-0.025 -0.021 -0.021 -0.021 -0.021 -0.021 -0.021 -0.021 -0.021 -0.007 -0.007 -0.007 -0.002 -0.007 -0.007 -0.006 -0.021 -0.027 -0.027 -0.024 -0.024 -0.024 -0.025 -0.024 -0.024 -0.024 -0.025 -0.026 -0.027 -0.026 -0.027 -0.027 -0.027 -0.026 -0.007 -0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="49">0.768 0.659 0.658 0.659 0.658 0.666 0.667 0.659 0.658 0.088 0.089 0.088 -0.013 0.090 0.089 0.094 0.666 0.751 0.751 0.746 0.746 0.746 0.746 0.746 0.746 0.746 0.751 0.746 0.746 0.746 0.746 0.746 0.751 0.746 0.090 0.080 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="49">0.740 0.633 0.631 0.633 0.631 0.640 0.641 0.632 0.632 0.081 0.082 0.081 -0.013 0.082 0.082 0.087 0.641 0.718 0.718 0.717 0.717 0.717 0.718 0.717 0.717 0.717 0.722 0.714 0.714 0.714 0.714 0.714 0.718 0.714 0.082 0.073 -0.002 -0.003 -0.002 -0.002 -0.003 -0.003 -0.002 -0.002 -0.002 0.004 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.166</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.696</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">20.116</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">19.254</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="12">f f f f f f f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="12">3146.774080 3145.249182 3026.184646 1442.010577 1439.339552 1144.008918 732.333754 731.261079 396.433142 190.305913 139.629739 129.280754</array>
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                     <array dataType="xsd:double" dictRef="cc:coords" size="147">0.000000 0.000000 15.000000 4.972347 1.446957 19.104989 8.728404 3.595495 19.066962 3.741941 3.579121 19.104203 6.233117 3.595728 19.065910 9.972080 5.754404 19.065246 4.988843 5.755106 19.064377 2.510996 1.446624 19.104343 7.480552 5.757154 19.066801 6.236597 6.472444 21.139272 8.731703 6.471878 21.139037 1.251548 2.155430 21.139602 3.747905 2.157061 21.671730 6.241214 2.155512 21.136804 2.498714 4.316553 21.139039 3.745286 6.473539 21.144477 7.481004 1.439190 19.064377 8.723984 5.036795 17.035172 6.231417 5.036795 17.035172 2.492567 0.000000 15.000000 4.985134 0.000000 15.000000 1.246283 2.158626 15.000000 3.738850 2.158626 15.000000 6.231417 2.158626 15.000000 2.492567 4.317253 15.000000 4.985134 4.317253 15.000000 7.477701 4.317253 15.000000 1.246283 0.719542 17.035172 3.738850 0.719542 17.035172 6.231417 0.719542 17.035172 2.492567 2.878168 17.035172 4.985134 2.878168 17.035172 7.477701 2.878168 17.035172 3.738850 5.036795 17.035172 4.992552 4.317795 21.136678 7.484930 4.314660 21.151577 5.133166 2.957511 22.062859 7.484292 2.870152 22.007630 2.360584 2.955184 22.067987 3.745467 5.035393 22.000782 6.233159 5.036881 22.006937 8.735157 5.037014 22.008667 6.238427 0.716955 22.000804 3.744223 0.556625 22.067656 1.252352 0.716656 22.003467 3.766616 2.166413 23.711732 4.667072 1.642163 24.020312 3.775433 3.208044 24.021552 2.864511 1.652346 24.032805</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-171.59498885</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-171.55522671</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-171.58173481</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.7438</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1050536E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.477700787</scalar>
                  <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>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="15.0000"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.97235"
                        xFract="0.55323787"
                        y3="1.44696"
                        yFract="0.2234384"
                        z3="19.10499"
                        zFract="0.52914323"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.7284"
                        xFract="0.88965008"
                        y3="3.5955"
                        yFract="0.55521422"
                        z3="19.06696"
                        zFract="0.52808993"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.74194"
                        xFract="0.22407076"
                        y3="3.57912"
                        yFract="0.55268483"
                        z3="19.1042"
                        zFract="0.52912135"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.23312"
                        xFract="0.55593617"
                        y3="3.59573"
                        yFract="0.55524973"
                        z3="19.06591"
                        zFract="0.52806085"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="9.97208"
                        xFract="0.88928078"
                        y3="5.7544"
                        yFract="0.88858982"
                        z3="19.06525"
                        zFract="0.52804257"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.98884"
                        xFract="0.22281256"
                        y3="5.75511"
                        yFract="0.88869946"
                        z3="19.06438"
                        zFract="0.52801847"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.5110"
                        xFract="0.22410546"
                        y3="1.44662"
                        yFract="0.2233859"
                        z3="19.10434"
                        zFract="0.52912523"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="7.48055"
                        xFract="0.55587379"
                        y3="5.75715"
                        yFract="0.88901447"
                        z3="19.0668"
                        zFract="0.5280855"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.2366"
                        xFract="0.33429193"
                        y3="6.47244"
                        yFract="0.99946898"
                        z3="21.13927"
                        zFract="0.58548587"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.7317"
                        xFract="0.66800725"
                        y3="6.47188"
                        yFract="0.9993825"
                        z3="21.13904"
                        zFract="0.5854795"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="1.25155"
                        xFract="0.00095108"
                        y3="2.15543"
                        yFract="0.33283977"
                        z3="21.1396"
                        zFract="0.58549501"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="3.74791"
                        xFract="0.33466582"
                        y3="2.15706"
                        yFract="0.33309147"
                        z3="21.67173"
                        zFract="0.6002332"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="6.24121"
                        xFract="0.66821686"
                        y3="2.15551"
                        yFract="0.33285212"
                        z3="21.1368"
                        zFract="0.58541746"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="2.49871"
                        xFract="0.00087576"
                        y3="4.31655"
                        yFract="0.66655818"
                        z3="21.13904"
                        zFract="0.5854795"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="3.74529"
                        xFract="0.00104176"
                        y3="6.47354"
                        yFract="0.99963884"
                        z3="21.14448"
                        zFract="0.58563017"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="7.4810"
                        xFract="0.88932193"
                        y3="1.43919"
                        yFract="0.22223856"
                        z3="19.06438"
                        zFract="0.52801847"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="8.72398"
                        xFract="0.77777757"
                        y3="5.03679"
                        yFract="0.77777706"
                        z3="17.03517"
                        zFract="0.47181626"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="6.23142"
                        xFract="0.44444516"
                        y3="5.03679"
                        yFract="0.77777706"
                        z3="17.03517"
                        zFract="0.47181626"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="2.49257"
                        xFract="0.33333374"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="15.0000"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="4.98513"
                        xFract="0.66666615"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="15.0000"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="1.24628"
                        xFract="-0.00000075"
                        y3="2.15863"
                        yFract="0.33333391"
                        z3="15.0000"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="3.73885"
                        xFract="0.33333299"
                        y3="2.15863"
                        yFract="0.33333391"
                        z3="15.0000"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="6.23142"
                        xFract="0.66666674"
                        y3="2.15863"
                        yFract="0.33333391"
                        z3="15.0000"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="2.49257"
                        xFract="0.00000061"
                        y3="4.31725"
                        yFract="0.66666627"
                        z3="15.0000"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="4.98513"
                        xFract="0.33333302"
                        y3="4.31725"
                        yFract="0.66666627"
                        z3="15.0000"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.4777"
                        xFract="0.66666676"
                        y3="4.31725"
                        yFract="0.66666627"
                        z3="15.0000"
                        zFract="0.41544897"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.24628"
                        xFract="0.11111081"
                        y3="0.71954"
                        yFract="0.11111079"
                        z3="17.03517"
                        zFract="0.47181626"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="3.73885"
                        xFract="0.44444455"
                        y3="0.71954"
                        yFract="0.11111079"
                        z3="17.03517"
                        zFract="0.47181626"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="6.23142"
                        xFract="0.7777783"
                        y3="0.71954"
                        yFract="0.11111079"
                        z3="17.03517"
                        zFract="0.47181626"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.49257"
                        xFract="0.1111114"
                        y3="2.87817"
                        yFract="0.4444447"
                        z3="17.03517"
                        zFract="0.47181626"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="4.98513"
                        xFract="0.4444438"
                        y3="2.87817"
                        yFract="0.4444447"
                        z3="17.03517"
                        zFract="0.47181626"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="7.4777"
                        xFract="0.77777755"
                        y3="2.87817"
                        yFract="0.4444447"
                        z3="17.03517"
                        zFract="0.47181626"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.73885"
                        xFract="0.11111142"
                        y3="5.03679"
                        yFract="0.77777706"
                        z3="17.03517"
                        zFract="0.47181626"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="4.99255"
                        xFract="0.33428283"
                        y3="4.3178"
                        yFract="0.6667512"
                        z3="21.13668"
                        zFract="0.58541413"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="7.48493"
                        xFract="0.66783361"
                        y3="4.31466"
                        yFract="0.66626633"
                        z3="21.15158"
                        zFract="0.58582681"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.13317"
                        xFract="0.45811552"
                        y3="2.95751"
                        yFract="0.45669631"
                        z3="22.06286"
                        zFract="0.61106617"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.48429"
                        xFract="0.77927805"
                        y3="2.87015"
                        yFract="0.44320625"
                        z3="22.00763"
                        zFract="0.60953649"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.36058"
                        xFract="0.08751434"
                        y3="2.95518"
                        yFract="0.45633652"
                        z3="22.06799"
                        zFract="0.61120825"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.74547"
                        xFract="0.11210481"
                        y3="5.03539"
                        yFract="0.77756087"
                        z3="22.00078"
                        zFract="0.60934676"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.23316"
                        xFract="0.44467091"
                        y3="5.03688"
                        yFract="0.77779096"
                        z3="22.00694"
                        zFract="0.60951737"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.73516"
                        xFract="0.77925569"
                        y3="5.03701"
                        yFract="0.77781103"
                        z3="22.00867"
                        zFract="0.60956529"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.23843"
                        xFract="0.77891572"
                        y3="0.71695"
                        yFract="0.11071084"
                        z3="22.0008"
                        zFract="0.60934732"/>
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                        id="a44"
                        x3="3.74422"
                        xFract="0.45774168"
                        y3="0.55662"
                        yFract="0.08595281"
                        z3="22.06766"
                        zFract="0.61119911"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.25235"
                        xFract="0.11214492"
                        y3="0.71666"
                        yFract="0.11066606"
                        z3="22.00347"
                        zFract="0.60942127"/>
                  <atom elementType="C"
                        id="a46"
                        x3="3.76662"
                        xFract="0.33644601"
                        y3="2.16641"
                        yFract="0.33453529"
                        z3="23.71173"
                        zFract="0.65673426"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.66707"
                        xFract="0.49734117"
                        y3="1.64216"
                        yFract="0.25358103"
                        z3="24.02031"
                        zFract="0.66528087"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.77543"
                        xFract="0.25720035"
                        y3="3.20804"
                        yFract="0.49538296"
                        z3="24.02155"
                        zFract="0.66531522"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.86451"
                        xFract="0.25549635"
                        y3="1.65235"
                        yFract="0.25515456"
                        z3="24.01281"
                        zFract="0.66507315"/>
               </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 a32" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" 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 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a17" 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 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a46" 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 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a40" 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 a42" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
               </bondArray>
               <formula concise="CH12Ni36">
                  <atomArray count="1 12 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/CH3.36Ni.9H/h1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <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/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:49NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiH3H2H3H3H3H2HHHCHHH/rB:;;s2;s2s3s4;s3;s4s5;s2s4;s3s5s6s7;s7s9;s6s9s10;s8;s12;s2s5s13;s4s12s13;s7s10s15;s2s3s5s14;s3s6s9;s5s7s9s18;s1;s20;s1s20;s20s21s22;s21s23;s22s23;s19s23s24s25;s18s19s24s26;s1s8s20s22;s2s8s20s21s23s28;s2s17s21s24s29;s4s8s22s23s25s28s29;s2s4s5s19s23s24s26s29s30s31;s3s5s17s18s19s24s27s30s32;s4s7s19s25s26s31s32;s4s5s7s10s13s14s15s16;s3s5s9s10s11s14s35;s13s14s35;s14s36;s12s13s15;s15s16s35;s10s35s36;s11s36;s14;s13;s12;s13;s46;s46;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
