<?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">2022-10-24T11:01:59.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.02874867"
                        xFract="0.13697253"
                        y3="0.59773251"
                        yFract="0.13776708"
                        z3="5.19206762"
                        zFract="0.24896372"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.27908602"
                        xFract="0.13687306"
                        y3="2.77509549"
                        yFract="0.63961186"
                        z3="5.34473445"
                        zFract="0.24891607"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.53198733"
                        xFract="0.63696426"
                        y3="0.60023226"
                        yFract="0.13834323"
                        z3="5.36019993"
                        zFract="0.24968744"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.79099786"
                        xFract="0.64037593"
                        y3="2.76211066"
                        yFract="0.63661908"
                        z3="5.50872908"
                        zFract="0.24943898"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.12606934"
                        xFract="0.27867745"
                        y3="1.2736108"
                        yFract="0.29354542"
                        z3="7.40239491"
                        zFract="0.35225628"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.42697797"
                        xFract="0.29315654"
                        y3="3.4120245"
                        yFract="0.78641306"
                        z3="7.5541289"
                        zFract="0.35207956"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.63626777"
                        xFract="0.78583891"
                        y3="1.22577687"
                        yFract="0.28252052"
                        z3="7.63436668"
                        zFract="0.35615771"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.91594397"
                        xFract="0.78597911"
                        y3="3.45212323"
                        yFract="0.79565513"
                        z3="7.7923201"
                        zFract="0.35619565"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.32206302"
                        xFract="0.45205188"
                        y3="1.84540866"
                        yFract="0.42533501"
                        z3="8.36786417"
                        zFract="0.39475912"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.67658266"
                        xFract="0.45242265"
                        y3="4.2000288"
                        yFract="0.96803452"
                        z3="8.53717276"
                        zFract="0.39490581"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.84080227"
                        xFract="0.94260921"
                        y3="1.95706488"
                        yFract="0.45106985"
                        z3="8.55364113"
                        zFract="0.39610816"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.78245776"
                        xFract="0.1069124"
                        y3="0.43083261"
                        yFract="0.09929952"
                        z3="8.16418615"
                        zFract="0.39484925"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.12691235"
                        xFract="0.10658955"
                        y3="2.77397371"
                        yFract="0.63935331"
                        z3="8.33215641"
                        zFract="0.39498055"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.60870662"
                        xFract="0.61471999"
                        y3="2.66825599"
                        yFract="0.61498719"
                        z3="8.49815007"
                        zFract="0.39585083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H6Ni16">
                  <atomArray count="6 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</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">166.0000</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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="2">PAW_PBE Ni 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Ni H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.690 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 6</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="25">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2800">-11.3809 -8.8979 -7.6452 -7.2121 -6.9278 -6.5280 -6.4261 -5.7486 -5.6866 -5.2527 -5.2375 -5.2349 -5.1442 -5.1195 -5.0970 -4.7962 -4.7799 -4.7405 -4.7341 -4.6914 -4.6828 -4.6412 -4.3803 -4.1089 -4.0408 -4.0027 -3.4368 -3.4148 -3.4021 -3.3956 -3.3417 -3.2847 -3.2561 -3.2354 -3.1919 -3.1743 -3.1329 -3.1250 -3.0820 -3.0611 -3.0552 -3.0423 -3.0224 -2.9852 -2.9793 -2.9602 -2.8747 -2.8530 -2.7831 -2.6415 -2.5771 -2.5087 -2.3966 -2.3702 -2.2842 -2.2019 -2.1809 -2.1330 -2.1004 -2.0688 -2.0422 -1.9962 -1.9784 -1.9013 -1.8391 -1.8205 -1.7850 -1.6408 -1.6313 -1.6286 -1.6207 -1.6004 -1.5931 -1.5901 -1.5889 -1.4908 -1.4466 -1.4459 -1.4450 -1.4326 -1.4205 -1.4122 -1.4024 -1.3793 -1.3445 -1.2091 -1.1925 -0.9841 0.0386 0.1985 0.2791 0.5687 0.7778 1.2855 1.3127 1.3824 1.7367 1.7391 1.7785 2.4314 3.2843 3.4795 4.7001 4.7424 4.8208 5.0564 5.4368 5.5032 5.5441 5.7610 6.3622 6.4395 -11.2358 -8.7318 -7.8844 -7.1152 -6.9613 -6.5283 -6.2777 -5.6238 -5.5799 -5.3408 -5.1857 -5.1778 -5.1444 -5.0601 -5.0341 -4.7952 -4.7401 -4.7050 -4.6900 -4.6151 -4.5990 -4.5589 -4.3489 -4.1002 -4.0394 -4.0038 -3.5085 -3.4354 -3.4245 -3.4208 -3.3670 -3.3283 -3.3006 -3.2656 -3.2383 -3.1988 -3.1924 -3.1297 -3.0951 -3.0757 -3.0553 -3.0388 -3.0301 -3.0173 -2.9857 -2.9522 -2.9282 -2.9196 -2.8795 -2.7243 -2.6671 -2.5627 -2.4582 -2.4155 -2.3708 -2.2641 -2.2248 -2.2044 -2.1620 -2.0869 -2.0707 -2.0214 -2.0154 -1.9771 -1.9596 -1.9253 -1.8202 -1.7891 -1.7388 -1.7114 -1.7010 -1.6679 -1.6497 -1.6319 -1.6160 -1.5878 -1.5706 -1.5496 -1.5329 -1.5207 -1.5181 -1.5019 -1.4870 -1.4622 -1.4358 -1.0370 -0.8804 -0.6761 -0.4341 0.1131 0.2351 0.3036 0.7371 0.9702 1.2786 1.4057 2.3716 2.4107 2.4345 2.5974 3.4399 3.9555 4.8571 4.8757 4.9133 5.2049 5.5585 5.6134 5.6730 5.8700 6.5831 6.6872 -10.8135 -8.5231 -8.2437 -7.1069 -6.6374 -6.5843 -5.9621 -5.7676 -5.3503 -5.2678 -5.2281 -5.0195 -5.0150 -4.8876 -4.8719 -4.7598 -4.5950 -4.5597 -4.5365 -4.4517 -4.4126 -4.3808 -4.2824 -4.0770 -4.0401 -3.9728 -3.6931 -3.6540 -3.6305 -3.5522 -3.4962 -3.4412 -3.4043 -3.3922 -3.3085 -3.2847 -3.2441 -3.2279 -3.2076 -3.1508 -3.1182 -3.0992 -3.0817 -3.0372 -2.9735 -2.9636 -2.9105 -2.9025 -2.8590 -2.8107 -2.7430 -2.7224 -2.6356 -2.6173 -2.4893 -2.4737 -2.4386 -2.4141 -2.3066 -2.2835 -2.2704 -2.2153 -2.1932 -2.1118 -2.0431 -2.0210 -1.9571 -1.9369 -1.9345 -1.9099 -1.8827 -1.8618 -1.8080 -1.7993 -1.7940 -1.7789 -1.7423 -1.6632 -1.6515 -1.6172 -1.6114 -1.5937 -1.5542 -1.5140 -1.5016 -1.0152 -0.8298 -0.7039 -0.6015 0.1923 0.2324 0.4899 1.0599 1.1975 1.4520 1.8046 2.1630 3.0572 3.1901 3.2376 3.9041 4.1818 5.0572 5.2310 5.3420 5.6983 5.9291 6.0774 6.1392 6.4968 6.8945 6.9505 -10.1585 -9.3389 -7.4983 -7.1299 -6.6449 -6.5730 -6.0544 -5.6766 -5.5304 -5.0816 -4.8553 -4.8425 -4.8294 -4.7028 -4.6932 -4.6768 -4.4561 -4.4237 -4.3959 -4.3415 -4.2925 -4.2723 -4.1560 -4.0298 -3.9930 -3.9402 -3.8583 -3.8377 -3.8153 -3.7090 -3.6552 -3.6313 -3.6123 -3.5799 -3.4634 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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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="22">-0.005 -0.005 -0.004 -0.005 -0.007 -0.008 -0.007 -0.007 -0.005 -0.005 -0.005 -0.005 -0.002 -0.001 -0.001 -0.000 -0.002 -0.002 -0.002 0.001 -0.000 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="22">-0.024 -0.024 -0.024 -0.024 -0.027 -0.027 -0.027 -0.027 -0.020 -0.020 -0.020 -0.018 -0.008 -0.004 -0.003 -0.004 0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="22">0.717 0.715 0.716 0.718 0.708 0.713 0.704 0.694 0.595 0.586 0.590 0.602 0.051 0.000 0.003 -0.009 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="22">0.688 0.685 0.687 0.689 0.673 0.678 0.669 0.660 0.570 0.561 0.564 0.578 0.042 -0.004 -0.001 -0.013 -0.002 -0.002 -0.002 0.001 -0.000 0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.077</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.302</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.103</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">7.723</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-72.87928308</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-72.82846240</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-72.86234285</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9458</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7683465E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.52699"
                        xFract="0.33710467"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.23219"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322"
                        xFract="0.33710315"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.3853"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883"
                        xFract="0.83710387"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.3853"
                        zFract="0.04999485"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27507"
                        xFract="0.83710435"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.53841"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.6514"
                        xFract="0.48710269"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.37574"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.89765"
                        xFract="0.48710518"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.52885"
                        zFract="0.14999509"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.15325"
                        xFract="0.98710389"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.52885"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.39948"
                        xFract="0.98710238"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.68196"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.01606"
                        xFract="0.13657701"
                        y3="0.57909"
                        yFract="0.1334703"
                        z3="5.19613"
                        zFract="0.24923176"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.27212"
                        xFract="0.13863075"
                        y3="2.74766"
                        yFract="0.63328845"
                        z3="5.35465"
                        zFract="0.2494675"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.55758"
                        xFract="0.64603104"
                        y3="0.56581"
                        yFract="0.13040949"
                        z3="5.35632"
                        zFract="0.24948142"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.75806"
                        xFract="0.63404587"
                        y3="2.75991"
                        yFract="0.63611187"
                        z3="5.55436"
                        zFract="0.25176511"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.17906"
                        xFract="0.3057557"
                        y3="1.1300"
                        yFract="0.2604456"
                        z3="7.27536"
                        zFract="0.3461544"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.3565"
                        xFract="0.2893347"
                        y3="3.32263"
                        yFract="0.76580916"
                        z3="7.64985"
                        zFract="0.35710962"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.68938"
                        xFract="0.79967358"
                        y3="1.19773"
                        yFract="0.2760562"
                        z3="7.6564"
                        zFract="0.35712162"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.9068"
                        xFract="0.79791314"
                        y3="3.33226"
                        yFract="0.76802871"
                        z3="7.81509"
                        zFract="0.35753968"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.24278"
                        xFract="0.45237662"
                        y3="1.70457"
                        yFract="0.39287412"
                        z3="8.32486"
                        zFract="0.39314272"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.5938"
                        xFract="0.51180019"
                        y3="0.05729"
                        yFract="0.01320436"
                        z3="8.36423"
                        zFract="0.39984141"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.03549"
                        xFract="-0.0052071"
                        y3="1.84786"
                        yFract="0.4259"
                        z3="8.22584"
                        zFract="0.39465309"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.50813"
                        xFract="0.08070163"
                        y3="0.1816"
                        yFract="0.04185568"
                        z3="8.32508"
                        zFract="0.40393988"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.07232"
                        xFract="0.01950669"
                        y3="3.43744"
                        yFract="0.7922709"
                        z3="8.64341"
                        zFract="0.40916862"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.56997"
                        xFract="0.60414326"
                        y3="2.69295"
                        yFract="0.62067874"
                        z3="8.57847"
                        zFract="0.39983858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="H6Ni16">
                  <atomArray count="6 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
