<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-23T13:48:50.000</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="1.0265423"
                        xFract="0.13606521"
                        y3="0.60179463"
                        yFract="0.13870333"
                        z3="5.20525893"
                        zFract="0.24960624"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28436638"
                        xFract="0.13885647"
                        y3="2.76701155"
                        yFract="0.63774865"
                        z3="5.32615001"
                        zFract="0.24800846"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.54636361"
                        xFract="0.63971846"
                        y3="0.60126822"
                        yFract="0.138582"
                        z3="5.35742013"
                        zFract="0.24950728"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78396003"
                        xFract="0.63971852"
                        y3="2.75558579"
                        yFract="0.63511521"
                        z3="5.51080091"
                        zFract="0.24957222"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16874205"
                        xFract="0.29011381"
                        y3="1.24828101"
                        yFract="0.28770734"
                        z3="7.36743689"
                        zFract="0.35046885"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.41513926"
                        xFract="0.29001874"
                        y3="3.41874695"
                        yFract="0.78796247"
                        z3="7.52129881"
                        zFract="0.35050311"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.65491907"
                        xFract="0.7879172"
                        y3="1.24014167"
                        yFract="0.28583136"
                        z3="7.78106799"
                        zFract="0.36322758"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.91618054"
                        xFract="0.78984638"
                        y3="3.41885091"
                        yFract="0.78798643"
                        z3="7.67310487"
                        zFract="0.35044177"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.17600798"
                        xFract="0.39948639"
                        y3="2.04901507"
                        yFract="0.47226279"
                        z3="8.36537662"
                        zFract="0.39472202"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.17084425"
                        xFract="0.58994658"
                        y3="0.38110726"
                        yFract="0.08783868"
                        z3="8.30574361"
                        zFract="0.39471045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.05362902"
                        xFract="0.97454106"
                        y3="2.04941002"
                        yFract="0.47235382"
                        z3="8.54088264"
                        zFract="0.39469204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.06059617"
                        xFract="0.16819808"
                        y3="0.38119399"
                        yFract="0.08785867"
                        z3="8.17709656"
                        zFract="0.39473456"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.11086854"
                        xFract="0.97425331"
                        y3="3.89228223"
                        yFract="0.89710422"
                        z3="8.6709574"
                        zFract="0.39469671"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.61187757"
                        xFract="0.58997753"
                        y3="2.889284"
                        yFract="0.66593035"
                        z3="8.48255966"
                        zFract="0.39469989"/>
               </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 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="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" 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>
            <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="1.02654232"
                        xFract="0.13606521"
                        y3="0.60179463"
                        yFract="0.13870333"
                        z3="5.20525889"
                        zFract="0.24960624"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28436636"
                        xFract="0.13885647"
                        y3="2.76701155"
                        yFract="0.63774865"
                        z3="5.32615011"
                        zFract="0.24800847"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.5463636"
                        xFract="0.63971846"
                        y3="0.60126824"
                        yFract="0.138582"
                        z3="5.35742013"
                        zFract="0.24950728"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78396005"
                        xFract="0.63971852"
                        y3="2.75558579"
                        yFract="0.63511521"
                        z3="5.51080099"
                        zFract="0.24957222"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16874208"
                        xFract="0.29011381"
                        y3="1.24828103"
                        yFract="0.28770734"
                        z3="7.36743683"
                        zFract="0.35046885"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.41513927"
                        xFract="0.29001874"
                        y3="3.41874694"
                        yFract="0.78796247"
                        z3="7.52129877"
                        zFract="0.35050311"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.65491907"
                        xFract="0.7879172"
                        y3="1.24014165"
                        yFract="0.28583136"
                        z3="7.78106807"
                        zFract="0.36322758"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.91618051"
                        xFract="0.78984638"
                        y3="3.41885089"
                        yFract="0.78798643"
                        z3="7.67310488"
                        zFract="0.35044177"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.17600796"
                        xFract="0.39948639"
                        y3="2.04901506"
                        yFract="0.47226279"
                        z3="8.36537666"
                        zFract="0.39472202"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.17084427"
                        xFract="0.58994658"
                        y3="0.38110728"
                        yFract="0.08783868"
                        z3="8.30574359"
                        zFract="0.39471045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.05362905"
                        xFract="0.97454106"
                        y3="2.04941004"
                        yFract="0.47235382"
                        z3="8.54088268"
                        zFract="0.39469204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.06059619"
                        xFract="0.16819808"
                        y3="0.38119401"
                        yFract="0.08785867"
                        z3="8.17709662"
                        zFract="0.39473456"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.11086856"
                        xFract="0.97425331"
                        y3="3.89228225"
                        yFract="0.89710422"
                        z3="8.67095737"
                        zFract="0.39469671"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.61187756"
                        xFract="0.58997753"
                        y3="2.889284"
                        yFract="0.66593035"
                        z3="8.48255968"
                        zFract="0.39469989"/>
               </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 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="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" 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: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">166.9960</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:libxc">
                  <scalar dataType="xsd:string">F</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>
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                     <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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.3">
                  <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="1.02652"
                           xFract="0.13605784"
                           y3="0.60182"
                           yFract="0.13870918"
                           z3="5.20519"
                           zFract="0.2496029"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28435"
                           xFract="0.13885337"
                           y3="2.76701"
                           yFract="0.63774829"
                           z3="5.32618"
                           zFract="0.24800997"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54638"
                           xFract="0.63971923"
                           y3="0.60129"
                           yFract="0.13858702"
                           z3="5.35734"
                           zFract="0.24950329"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78398"
                           xFract="0.63972318"
                           y3="2.75558"
                           yFract="0.63511387"
                           z3="5.51074"
                           zFract="0.2495692"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16868"
                           xFract="0.29010612"
                           y3="1.24824"
                           yFract="0.28769789"
                           z3="7.36821"
                           zFract="0.35050679"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41511"
                           xFract="0.29001254"
                           y3="3.41875"
                           yFract="0.78796317"
                           z3="7.52207"
                           zFract="0.35054078"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65483"
                           xFract="0.78790418"
                           y3="1.2401"
                           yFract="0.28582176"
                           z3="7.78216"
                           zFract="0.36328114"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91608"
                           xFract="0.78982983"
                           y3="3.41882"
                           yFract="0.78797931"
                           z3="7.67388"
                           zFract="0.3504799"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17573"
                           xFract="0.39941534"
                           y3="2.04915"
                           yFract="0.47229389"
                           z3="8.3649"
                           zFract="0.39469939"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.17059"
                           xFract="0.58991267"
                           y3="0.38096"
                           yFract="0.08780474"
                           z3="8.30525"
                           zFract="0.3946874"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05391"
                           xFract="0.9745754"
                           y3="2.0496"
                           yFract="0.47239761"
                           z3="8.54045"
                           zFract="0.39466979"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06089"
                           xFract="0.16827448"
                           y3="0.38104"
                           yFract="0.08782318"
                           z3="8.17665"
                           zFract="0.39471218"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11091"
                           xFract="0.97429285"
                           y3="3.89201"
                           yFract="0.89704148"
                           z3="8.67051"
                           zFract="0.39467525"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61192"
                           xFract="0.58994514"
                           y3="2.88964"
                           yFract="0.6660124"
                           z3="8.48212"
                           zFract="0.39467772"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.4">
                  <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="1.02647"
                           xFract="0.13603752"
                           y3="0.60191"
                           yFract="0.13872992"
                           z3="5.20498"
                           zFract="0.24959266"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28431"
                           xFract="0.13884768"
                           y3="2.76699"
                           yFract="0.63774368"
                           z3="5.32627"
                           zFract="0.24801451"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54643"
                           xFract="0.63972234"
                           y3="0.60135"
                           yFract="0.13860085"
                           z3="5.3571"
                           zFract="0.24949134"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78404"
                           xFract="0.63973861"
                           y3="2.75555"
                           yFract="0.63510696"
                           z3="5.51057"
                           zFract="0.24956079"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.1685"
                           xFract="0.29008277"
                           y3="1.24813"
                           yFract="0.28767253"
                           z3="7.37054"
                           zFract="0.35062108"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41502"
                           xFract="0.28999341"
                           y3="3.41876"
                           yFract="0.78796548"
                           z3="7.52437"
                           zFract="0.35065313"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65458"
                           xFract="0.78787029"
                           y3="1.23996"
                           yFract="0.28578949"
                           z3="7.78542"
                           zFract="0.36344102"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91579"
                           xFract="0.78978106"
                           y3="3.41874"
                           yFract="0.78796087"
                           z3="7.6762"
                           zFract="0.35059398"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17491"
                           xFract="0.39920324"
                           y3="2.04957"
                           yFract="0.47239069"
                           z3="8.36346"
                           zFract="0.39463092"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16984"
                           xFract="0.5898156"
                           y3="0.3805"
                           yFract="0.08769872"
                           z3="8.30377"
                           zFract="0.3946183"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05475"
                           xFract="0.97467899"
                           y3="2.05016"
                           yFract="0.47252668"
                           z3="8.53914"
                           zFract="0.39460246"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06178"
                           xFract="0.16850631"
                           y3="0.38057"
                           yFract="0.08771485"
                           z3="8.17532"
                           zFract="0.39464552"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11103"
                           xFract="0.97441098"
                           y3="3.89119"
                           yFract="0.89685248"
                           z3="8.66915"
                           zFract="0.39461002"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61204"
                           xFract="0.58984627"
                           y3="2.89071"
                           yFract="0.66625902"
                           z3="8.4808"
                           zFract="0.39461118"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.5">
                  <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="1.02636"
                           xFract="0.13599601"
                           y3="0.60208"
                           yFract="0.1387691"
                           z3="5.20456"
                           zFract="0.24957222"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28423"
                           xFract="0.13883398"
                           y3="2.76697"
                           yFract="0.63773907"
                           z3="5.32645"
                           zFract="0.24802356"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54652"
                           xFract="0.6397254"
                           y3="0.60148"
                           yFract="0.13863081"
                           z3="5.35661"
                           zFract="0.24946696"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78415"
                           xFract="0.63976634"
                           y3="2.7555"
                           yFract="0.63509544"
                           z3="5.51021"
                           zFract="0.249543"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16813"
                           xFract="0.29003409"
                           y3="1.24791"
                           yFract="0.28762183"
                           z3="7.3752"
                           zFract="0.35084969"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41485"
                           xFract="0.28995828"
                           y3="3.41877"
                           yFract="0.78796778"
                           z3="7.52898"
                           zFract="0.35087832"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65407"
                           xFract="0.78779937"
                           y3="1.23969"
                           yFract="0.28572726"
                           z3="7.79194"
                           zFract="0.3637608"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9152"
                           xFract="0.78968037"
                           y3="3.41859"
                           yFract="0.7879263"
                           z3="7.68083"
                           zFract="0.35082167"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17327"
                           xFract="0.39877905"
                           y3="2.05041"
                           yFract="0.4725843"
                           z3="8.36058"
                           zFract="0.39449399"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16833"
                           xFract="0.58961715"
                           y3="0.3796"
                           yFract="0.08749128"
                           z3="8.30082"
                           zFract="0.39448057"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05643"
                           xFract="0.974885"
                           y3="2.05129"
                           yFract="0.47278712"
                           z3="8.53653"
                           zFract="0.39446829"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06356"
                           xFract="0.16897112"
                           y3="0.37962"
                           yFract="0.08749589"
                           z3="8.17265"
                           zFract="0.39451171"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11127"
                           xFract="0.97464608"
                           y3="3.88956"
                           yFract="0.89647679"
                           z3="8.66645"
                           zFract="0.39448052"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61228"
                           xFract="0.58964854"
                           y3="2.89285"
                           yFract="0.66675225"
                           z3="8.47816"
                           zFract="0.39447809"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.6">
                  <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="1.02639"
                           xFract="0.13600775"
                           y3="0.60203"
                           yFract="0.13875758"
                           z3="5.20468"
                           zFract="0.24957807"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28426"
                           xFract="0.13883883"
                           y3="2.76698"
                           yFract="0.63774138"
                           z3="5.3264"
                           zFract="0.24802102"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54649"
                           xFract="0.639724"
                           y3="0.60144"
                           yFract="0.13862159"
                           z3="5.35675"
                           zFract="0.24947394"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78412"
                           xFract="0.63975804"
                           y3="2.75552"
                           yFract="0.63510005"
                           z3="5.51031"
                           zFract="0.24954793"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16823"
                           xFract="0.29004718"
                           y3="1.24797"
                           yFract="0.28763566"
                           z3="7.37386"
                           zFract="0.35078398"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.4149"
                           xFract="0.28996828"
                           y3="3.41877"
                           yFract="0.78796778"
                           z3="7.52766"
                           zFract="0.35081383"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65422"
                           xFract="0.78782016"
                           y3="1.23977"
                           yFract="0.2857457"
                           z3="7.79006"
                           zFract="0.36366858"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91537"
                           xFract="0.78970975"
                           y3="3.41863"
                           yFract="0.78793551"
                           z3="7.6795"
                           zFract="0.35075627"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17374"
                           xFract="0.39890053"
                           y3="2.05017"
                           yFract="0.47252898"
                           z3="8.36141"
                           zFract="0.39453346"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16876"
                           xFract="0.58967324"
                           y3="0.37986"
                           yFract="0.08755121"
                           z3="8.30167"
                           zFract="0.39452027"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05595"
                           xFract="0.97482696"
                           y3="2.05096"
                           yFract="0.47271106"
                           z3="8.53728"
                           zFract="0.39450685"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06305"
                           xFract="0.1688382"
                           y3="0.37989"
                           yFract="0.08755812"
                           z3="8.17342"
                           zFract="0.39455029"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.1112"
                           xFract="0.97457813"
                           y3="3.89003"
                           yFract="0.89658512"
                           z3="8.66722"
                           zFract="0.39451745"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61221"
                           xFract="0.58970574"
                           y3="2.89223"
                           yFract="0.66660935"
                           z3="8.47892"
                           zFract="0.39451641"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.7">
                  <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="1.02643"
                           xFract="0.13602378"
                           y3="0.60196"
                           yFract="0.13874144"
                           z3="5.20508"
                           zFract="0.24959757"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28422"
                           xFract="0.13883313"
                           y3="2.76696"
                           yFract="0.63773677"
                           z3="5.32697"
                           zFract="0.24804895"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54638"
                           xFract="0.63970546"
                           y3="0.60141"
                           yFract="0.13861468"
                           z3="5.3571"
                           zFract="0.24949138"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.7841"
                           xFract="0.63974257"
                           y3="2.75562"
                           yFract="0.63512309"
                           z3="5.5107"
                           zFract="0.24956682"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16818"
                           xFract="0.29002112"
                           y3="1.24811"
                           yFract="0.28766792"
                           z3="7.37338"
                           zFract="0.35076049"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41481"
                           xFract="0.28994455"
                           y3="3.41882"
                           yFract="0.78797931"
                           z3="7.52719"
                           zFract="0.35079111"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65407"
                           xFract="0.78780051"
                           y3="1.23968"
                           yFract="0.28572495"
                           z3="7.79214"
                           zFract="0.36377057"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91541"
                           xFract="0.78971086"
                           y3="3.41869"
                           yFract="0.78794934"
                           z3="7.67903"
                           zFract="0.35073314"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.17328"
                           xFract="0.39878793"
                           y3="2.05035"
                           yFract="0.47257047"
                           z3="8.36115"
                           zFract="0.39452184"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16835"
                           xFract="0.58962"
                           y3="0.37961"
                           yFract="0.08749359"
                           z3="8.30146"
                           zFract="0.39451169"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05633"
                           xFract="0.97487191"
                           y3="2.05123"
                           yFract="0.47277329"
                           z3="8.53712"
                           zFract="0.39449745"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06346"
                           xFract="0.16894999"
                           y3="0.37963"
                           yFract="0.0874982"
                           z3="8.1733"
                           zFract="0.39454367"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11122"
                           xFract="0.9746315"
                           y3="3.8896"
                           yFract="0.89648601"
                           z3="8.66702"
                           zFract="0.39450838"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61222"
                           xFract="0.58964689"
                           y3="2.89276"
                           yFract="0.66673151"
                           z3="8.47882"
                           zFract="0.39451059"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.8">
                  <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="1.02655"
                           xFract="0.13607187"
                           y3="0.60175"
                           yFract="0.13869304"
                           z3="5.20628"
                           zFract="0.24965606"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28411"
                           xFract="0.13881574"
                           y3="2.76692"
                           yFract="0.63772755"
                           z3="5.32868"
                           zFract="0.2481327"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54602"
                           xFract="0.63964499"
                           y3="0.60131"
                           yFract="0.13859163"
                           z3="5.35815"
                           zFract="0.24954381"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78404"
                           xFract="0.63969728"
                           y3="2.75591"
                           yFract="0.63518993"
                           z3="5.51187"
                           zFract="0.24962353"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16803"
                           xFract="0.28994521"
                           y3="1.24851"
                           yFract="0.28776012"
                           z3="7.37194"
                           zFract="0.35069006"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41453"
                           xFract="0.28986793"
                           y3="3.4190"
                           yFract="0.78802079"
                           z3="7.52581"
                           zFract="0.35072437"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65362"
                           xFract="0.78774043"
                           y3="1.23942"
                           yFract="0.28566503"
                           z3="7.79838"
                           zFract="0.3640765"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91553"
                           xFract="0.78971418"
                           y3="3.41887"
                           yFract="0.78799083"
                           z3="7.67761"
                           zFract="0.35066326"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.1719"
                           xFract="0.39844899"
                           y3="2.0509"
                           yFract="0.47269723"
                           z3="8.3604"
                           zFract="0.39448846"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16711"
                           xFract="0.58946058"
                           y3="0.37884"
                           yFract="0.08731612"
                           z3="8.30083"
                           zFract="0.39448601"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05746"
                           xFract="0.97500704"
                           y3="2.05202"
                           yFract="0.47295538"
                           z3="8.53666"
                           zFract="0.39447029"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06468"
                           xFract="0.16928336"
                           y3="0.37885"
                           yFract="0.08731842"
                           z3="8.17296"
                           zFract="0.39452481"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11129"
                           xFract="0.97479129"
                           y3="3.88833"
                           yFract="0.8961933"
                           z3="8.66643"
                           zFract="0.39448161"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61225"
                           xFract="0.58947148"
                           y3="2.89434"
                           yFract="0.66709567"
                           z3="8.47851"
                           zFract="0.39449267"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.9">
                  <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="1.02677"
                           xFract="0.13616521"
                           y3="0.60132"
                           yFract="0.13859393"
                           z3="5.20869"
                           zFract="0.24977361"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.2839"
                           xFract="0.13878296"
                           y3="2.76684"
                           yFract="0.63770911"
                           z3="5.3321"
                           zFract="0.24830015"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54531"
                           xFract="0.63952721"
                           y3="0.6011"
                           yFract="0.13854323"
                           z3="5.36026"
                           zFract="0.24964913"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78392"
                           xFract="0.63960556"
                           y3="2.7565"
                           yFract="0.63532592"
                           z3="5.5142"
                           zFract="0.24973643"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16773"
                           xFract="0.28979341"
                           y3="1.24931"
                           yFract="0.2879445"
                           z3="7.36906"
                           zFract="0.3505492"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41397"
                           xFract="0.28971582"
                           y3="3.41935"
                           yFract="0.78810146"
                           z3="7.52304"
                           zFract="0.35059042"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65273"
                           xFract="0.78762226"
                           y3="1.2389"
                           yFract="0.28554518"
                           z3="7.81086"
                           zFract="0.36468833"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91577"
                           xFract="0.78972196"
                           y3="3.41922"
                           yFract="0.7880715"
                           z3="7.67477"
                           zFract="0.35052352"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16913"
                           xFract="0.39776911"
                           y3="2.0520"
                           yFract="0.47295077"
                           z3="8.3589"
                           zFract="0.39442171"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16463"
                           xFract="0.58914061"
                           y3="0.37731"
                           yFract="0.08696348"
                           z3="8.29956"
                           zFract="0.39443415"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05974"
                           xFract="0.9752813"
                           y3="2.0536"
                           yFract="0.47331954"
                           z3="8.53573"
                           zFract="0.39441544"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06712"
                           xFract="0.1699524"
                           y3="0.37727"
                           yFract="0.08695426"
                           z3="8.17227"
                           zFract="0.39448663"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11142"
                           xFract="0.97511004"
                           y3="3.88578"
                           yFract="0.89560557"
                           z3="8.66523"
                           zFract="0.39442713"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61231"
                           xFract="0.58912182"
                           y3="2.89749"
                           yFract="0.66782169"
                           z3="8.47791"
                           zFract="0.39445781"/>
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                  <bondArray>
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                     <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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.10">
                  <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="1.02602"
                           xFract="0.13595447"
                           y3="0.60185"
                           yFract="0.13871609"
                           z3="5.20841"
                           zFract="0.24976129"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28401"
                           xFract="0.13879231"
                           y3="2.76695"
                           yFract="0.63773446"
                           z3="5.33029"
                           zFract="0.24821141"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54605"
                           xFract="0.63961769"
                           y3="0.6016"
                           yFract="0.13865847"
                           z3="5.36008"
                           zFract="0.24963729"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78379"
                           xFract="0.6396898"
                           y3="2.75554"
                           yFract="0.63510466"
                           z3="5.51393"
                           zFract="0.24972532"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16785"
                           xFract="0.28990006"
                           y3="1.24859"
                           yFract="0.28777856"
                           z3="7.36788"
                           zFract="0.35049257"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41489"
                           xFract="0.28991806"
                           y3="3.41919"
                           yFract="0.78806458"
                           z3="7.52203"
                           zFract="0.35053873"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65211"
                           xFract="0.78746506"
                           y3="1.23919"
                           yFract="0.28561202"
                           z3="7.81624"
                           zFract="0.36495191"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91501"
                           xFract="0.7895517"
                           y3="3.41938"
                           yFract="0.78810838"
                           z3="7.67357"
                           zFract="0.35046702"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16852"
                           xFract="0.39760472"
                           y3="2.05237"
                           yFract="0.47303604"
                           z3="8.35905"
                           zFract="0.3944302"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16388"
                           xFract="0.58900909"
                           y3="0.37715"
                           yFract="0.0869266"
                           z3="8.29955"
                           zFract="0.39443618"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06007"
                           xFract="0.97529444"
                           y3="2.05406"
                           yFract="0.47342556"
                           z3="8.53607"
                           zFract="0.39443023"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06768"
                           xFract="0.17009302"
                           y3="0.37702"
                           yFract="0.08689664"
                           z3="8.17255"
                           zFract="0.39449903"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11123"
                           xFract="0.97512947"
                           y3="3.88528"
                           yFract="0.89549033"
                           z3="8.66561"
                           zFract="0.39444709"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61214"
                           xFract="0.58899485"
                           y3="2.8983"
                           yFract="0.66800838"
                           z3="8.47799"
                           zFract="0.39446081"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.11">
                  <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="1.02474"
                           xFract="0.13559533"
                           y3="0.60275"
                           yFract="0.13892353"
                           z3="5.20794"
                           zFract="0.24974064"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28419"
                           xFract="0.13880762"
                           y3="2.76713"
                           yFract="0.63777595"
                           z3="5.32721"
                           zFract="0.24806045"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54731"
                           xFract="0.63977307"
                           y3="0.60244"
                           yFract="0.13885208"
                           z3="5.35979"
                           zFract="0.24961794"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78356"
                           xFract="0.63982982"
                           y3="2.75392"
                           yFract="0.63473127"
                           z3="5.51346"
                           zFract="0.24970589"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16806"
                           xFract="0.2900798"
                           y3="1.24739"
                           yFract="0.28750198"
                           z3="7.36587"
                           zFract="0.35039605"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41646"
                           xFract="0.29026397"
                           y3="3.41891"
                           yFract="0.78800005"
                           z3="7.52032"
                           zFract="0.35045118"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65106"
                           xFract="0.78719896"
                           y3="1.23968"
                           yFract="0.28572495"
                           z3="7.82538"
                           zFract="0.36539968"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91372"
                           xFract="0.78926174"
                           y3="3.41966"
                           yFract="0.78817291"
                           z3="7.67154"
                           zFract="0.35037144"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16747"
                           xFract="0.39732254"
                           y3="2.0530"
                           yFract="0.47318125"
                           z3="8.3593"
                           zFract="0.39444443"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16262"
                           xFract="0.58879057"
                           y3="0.37686"
                           yFract="0.08685976"
                           z3="8.29954"
                           zFract="0.39443995"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06064"
                           xFract="0.97531881"
                           y3="2.05484"
                           yFract="0.47360534"
                           z3="8.53665"
                           zFract="0.39445545"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06864"
                           xFract="0.1703331"
                           y3="0.3766"
                           yFract="0.08679983"
                           z3="8.17301"
                           zFract="0.39451932"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.1109"
                           xFract="0.97515881"
                           y3="3.88445"
                           yFract="0.89529903"
                           z3="8.66625"
                           zFract="0.3944807"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61185"
                           xFract="0.58877731"
                           y3="2.89969"
                           yFract="0.66832876"
                           z3="8.47813"
                           zFract="0.3944661"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.12">
                  <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="1.02449"
                           xFract="0.13550289"
                           y3="0.60312"
                           yFract="0.1390088"
                           z3="5.20703"
                           zFract="0.2496964"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28419"
                           xFract="0.13878351"
                           y3="2.76734"
                           yFract="0.63782435"
                           z3="5.3245"
                           zFract="0.247928"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54776"
                           xFract="0.63983545"
                           y3="0.60268"
                           yFract="0.13890739"
                           z3="5.35881"
                           zFract="0.24956842"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78372"
                           xFract="0.63990313"
                           y3="2.75356"
                           yFract="0.6346483"
                           z3="5.51238"
                           zFract="0.2496534"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16753"
                           xFract="0.28989695"
                           y3="1.24806"
                           yFract="0.2876564"
                           z3="7.36488"
                           zFract="0.35034822"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41484"
                           xFract="0.28990003"
                           y3="3.41926"
                           yFract="0.78808072"
                           z3="7.51921"
                           zFract="0.35040131"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65061"
                           xFract="0.78723302"
                           y3="1.2386"
                           yFract="0.28547603"
                           z3="7.83196"
                           zFract="0.3657236"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91548"
                           xFract="0.78964448"
                           y3="3.41939"
                           yFract="0.78811068"
                           z3="7.67068"
                           zFract="0.35032474"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16689"
                           xFract="0.39717333"
                           y3="2.05329"
                           yFract="0.47324809"
                           z3="8.3598"
                           zFract="0.39447003"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16209"
                           xFract="0.58868694"
                           y3="0.37684"
                           yFract="0.08685515"
                           z3="8.30005"
                           zFract="0.39446642"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06086"
                           xFract="0.97533063"
                           y3="2.05512"
                           yFract="0.47366987"
                           z3="8.53699"
                           zFract="0.39447088"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06879"
                           xFract="0.170378"
                           y3="0.37647"
                           yFract="0.08676987"
                           z3="8.17352"
                           zFract="0.39454395"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11067"
                           xFract="0.97514959"
                           y3="3.88413"
                           yFract="0.89522527"
                           z3="8.66628"
                           zFract="0.3944834"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61159"
                           xFract="0.58867024"
                           y3="2.90017"
                           yFract="0.66843939"
                           z3="8.4791"
                           zFract="0.39451333"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.13">
                  <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="1.02449"
                           xFract="0.13550174"
                           y3="0.60313"
                           yFract="0.13901111"
                           z3="5.20701"
                           zFract="0.2496954"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28419"
                           xFract="0.13878236"
                           y3="2.76735"
                           yFract="0.63782666"
                           z3="5.32444"
                           zFract="0.24792506"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54777"
                           xFract="0.63983744"
                           y3="0.60268"
                           yFract="0.13890739"
                           z3="5.35879"
                           zFract="0.24956742"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78372"
                           xFract="0.63990428"
                           y3="2.75355"
                           yFract="0.63464599"
                           z3="5.51235"
                           zFract="0.24965195"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16751"
                           xFract="0.28989066"
                           y3="1.24808"
                           yFract="0.28766101"
                           z3="7.36486"
                           zFract="0.35034727"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.4148"
                           xFract="0.28989089"
                           y3="3.41927"
                           yFract="0.78808302"
                           z3="7.51918"
                           zFract="0.35039995"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.6506"
                           xFract="0.78723332"
                           y3="1.23858"
                           yFract="0.28547142"
                           z3="7.83211"
                           zFract="0.36573098"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91552"
                           xFract="0.78965362"
                           y3="3.41938"
                           yFract="0.78810838"
                           z3="7.67066"
                           zFract="0.35032366"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16688"
                           xFract="0.39717019"
                           y3="2.0533"
                           yFract="0.47325039"
                           z3="8.35981"
                           zFract="0.39447053"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16208"
                           xFract="0.58868495"
                           y3="0.37684"
                           yFract="0.08685515"
                           z3="8.30006"
                           zFract="0.39446694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06086"
                           xFract="0.97532948"
                           y3="2.05513"
                           yFract="0.47367218"
                           z3="8.5370"
                           zFract="0.39447135"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0688"
                           xFract="0.17038"
                           y3="0.37647"
                           yFract="0.08676987"
                           z3="8.17353"
                           zFract="0.39454441"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11067"
                           xFract="0.97515074"
                           y3="3.88412"
                           yFract="0.89522297"
                           z3="8.66629"
                           zFract="0.3944839"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61159"
                           xFract="0.58866909"
                           y3="2.90018"
                           yFract="0.66844169"
                           z3="8.47912"
                           zFract="0.39451429"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.14">
                  <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="1.02448"
                           xFract="0.13549744"
                           y3="0.60315"
                           yFract="0.13901572"
                           z3="5.20697"
                           zFract="0.24969345"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28419"
                           xFract="0.13878236"
                           y3="2.76735"
                           yFract="0.63782666"
                           z3="5.32433"
                           zFract="0.24791969"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54779"
                           xFract="0.63984029"
                           y3="0.60269"
                           yFract="0.1389097"
                           z3="5.35874"
                           zFract="0.2495649"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78373"
                           xFract="0.63990857"
                           y3="2.75353"
                           yFract="0.63464138"
                           z3="5.51231"
                           zFract="0.24965001"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16749"
                           xFract="0.28988322"
                           y3="1.24811"
                           yFract="0.28766792"
                           z3="7.36482"
                           zFract="0.35034533"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41473"
                           xFract="0.28987575"
                           y3="3.41928"
                           yFract="0.78808533"
                           z3="7.51913"
                           zFract="0.3503977"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65058"
                           xFract="0.78723506"
                           y3="1.23853"
                           yFract="0.2854599"
                           z3="7.83239"
                           zFract="0.36574477"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9156"
                           xFract="0.78967076"
                           y3="3.41937"
                           yFract="0.78810607"
                           z3="7.67062"
                           zFract="0.35032149"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16685"
                           xFract="0.39716304"
                           y3="2.05331"
                           yFract="0.4732527"
                           z3="8.35983"
                           zFract="0.39447158"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16206"
                           xFract="0.58868095"
                           y3="0.37684"
                           yFract="0.08685515"
                           z3="8.30008"
                           zFract="0.39446797"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06087"
                           xFract="0.97533033"
                           y3="2.05514"
                           yFract="0.47367448"
                           z3="8.53702"
                           zFract="0.39447228"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.0688"
                           xFract="0.17038115"
                           y3="0.37646"
                           yFract="0.08676757"
                           z3="8.17355"
                           zFract="0.3945454"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11066"
                           xFract="0.97514988"
                           y3="3.88411"
                           yFract="0.89522066"
                           z3="8.66629"
                           zFract="0.39448395"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61158"
                           xFract="0.5886648"
                           y3="2.9002"
                           yFract="0.6684463"
                           z3="8.47916"
                           zFract="0.39451623"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.15">
                  <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="1.02446"
                           xFract="0.13549"
                           y3="0.60318"
                           yFract="0.13902263"
                           z3="5.2069"
                           zFract="0.24969005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28419"
                           xFract="0.13878007"
                           y3="2.76737"
                           yFract="0.63783127"
                           z3="5.32409"
                           zFract="0.24790796"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54783"
                           xFract="0.63984599"
                           y3="0.60271"
                           yFract="0.13891431"
                           z3="5.35866"
                           zFract="0.24956085"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78374"
                           xFract="0.63991402"
                           y3="2.7535"
                           yFract="0.63463447"
                           z3="5.51221"
                           zFract="0.24964516"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16745"
                           xFract="0.28986834"
                           y3="1.24817"
                           yFract="0.28768175"
                           z3="7.36473"
                           zFract="0.35034096"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.4146"
                           xFract="0.28984632"
                           y3="3.41931"
                           yFract="0.78809224"
                           z3="7.51904"
                           zFract="0.35039365"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65055"
                           xFract="0.7872394"
                           y3="1.23844"
                           yFract="0.28543916"
                           z3="7.83296"
                           zFract="0.3657728"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91575"
                           xFract="0.78970303"
                           y3="3.41935"
                           yFract="0.78810146"
                           z3="7.67055"
                           zFract="0.35031767"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.1668"
                           xFract="0.39714961"
                           y3="2.05334"
                           yFract="0.47325961"
                           z3="8.35988"
                           zFract="0.39447411"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16201"
                           xFract="0.58867096"
                           y3="0.37684"
                           yFract="0.08685515"
                           z3="8.30013"
                           zFract="0.39447056"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06089"
                           xFract="0.97533203"
                           y3="2.05516"
                           yFract="0.47367909"
                           z3="8.53705"
                           zFract="0.39447365"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06882"
                           xFract="0.17038629"
                           y3="0.37645"
                           yFract="0.08676526"
                           z3="8.1736"
                           zFract="0.3945478"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11064"
                           xFract="0.97514933"
                           y3="3.88408"
                           yFract="0.89521375"
                           z3="8.66629"
                           zFract="0.39448406"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61155"
                           xFract="0.58865421"
                           y3="2.90024"
                           yFract="0.66845552"
                           z3="8.47925"
                           zFract="0.39452064"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.16">
                  <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="1.02441"
                           xFract="0.13547312"
                           y3="0.60324"
                           yFract="0.13903646"
                           z3="5.20674"
                           zFract="0.24968229"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28419"
                           xFract="0.13877547"
                           y3="2.76741"
                           yFract="0.63784049"
                           z3="5.32363"
                           zFract="0.24788547"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54791"
                           xFract="0.63985739"
                           y3="0.60275"
                           yFract="0.13892353"
                           z3="5.35849"
                           zFract="0.24955226"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78376"
                           xFract="0.6399249"
                           y3="2.75344"
                           yFract="0.63462064"
                           z3="5.51203"
                           zFract="0.24963643"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16735"
                           xFract="0.28983572"
                           y3="1.24828"
                           yFract="0.28770711"
                           z3="7.36456"
                           zFract="0.35033278"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41432"
                           xFract="0.28978233"
                           y3="3.41938"
                           yFract="0.78810838"
                           z3="7.51885"
                           zFract="0.3503851"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65047"
                           xFract="0.78724522"
                           y3="1.23825"
                           yFract="0.28539536"
                           z3="7.83409"
                           zFract="0.36582844"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91606"
                           xFract="0.78977073"
                           y3="3.4193"
                           yFract="0.78808994"
                           z3="7.6704"
                           zFract="0.35030952"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.1667"
                           xFract="0.39712388"
                           y3="2.05339"
                           yFract="0.47327114"
                           z3="8.35996"
                           zFract="0.39447822"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16192"
                           xFract="0.58865297"
                           y3="0.37684"
                           yFract="0.08685515"
                           z3="8.30022"
                           zFract="0.39447521"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06093"
                           xFract="0.97533428"
                           y3="2.05521"
                           yFract="0.47369062"
                           z3="8.5371"
                           zFract="0.39447588"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06885"
                           xFract="0.17039458"
                           y3="0.37643"
                           yFract="0.08676065"
                           z3="8.17369"
                           zFract="0.39455213"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.1106"
                           xFract="0.97514708"
                           y3="3.88403"
                           yFract="0.89520222"
                           z3="8.6663"
                           zFract="0.39448475"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61151"
                           xFract="0.58863703"
                           y3="2.90032"
                           yFract="0.66847396"
                           z3="8.47941"
                           zFract="0.39452842"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.17">
                  <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="1.02444"
                           xFract="0.13548256"
                           y3="0.60321"
                           yFract="0.13902955"
                           z3="5.20682"
                           zFract="0.24968615"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28419"
                           xFract="0.13877777"
                           y3="2.76739"
                           yFract="0.63783588"
                           z3="5.32386"
                           zFract="0.24789672"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54787"
                           xFract="0.63985169"
                           y3="0.60273"
                           yFract="0.13891892"
                           z3="5.35857"
                           zFract="0.24955631"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78375"
                           xFract="0.63991946"
                           y3="2.75347"
                           yFract="0.63462756"
                           z3="5.51212"
                           zFract="0.24964079"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.1674"
                           xFract="0.28985145"
                           y3="1.24823"
                           yFract="0.28769558"
                           z3="7.36465"
                           zFract="0.35033711"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41445"
                           xFract="0.28981175"
                           y3="3.41935"
                           yFract="0.78810146"
                           z3="7.51894"
                           zFract="0.35038916"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65051"
                           xFract="0.78724288"
                           y3="1.23834"
                           yFract="0.28541611"
                           z3="7.83353"
                           zFract="0.36580087"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91591"
                           xFract="0.78973731"
                           y3="3.41933"
                           yFract="0.78809685"
                           z3="7.67047"
                           zFract="0.35031332"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16675"
                           xFract="0.39713732"
                           y3="2.05336"
                           yFract="0.47326422"
                           z3="8.35992"
                           zFract="0.39447618"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16197"
                           xFract="0.58866296"
                           y3="0.37684"
                           yFract="0.08685515"
                           z3="8.30017"
                           zFract="0.39447263"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06091"
                           xFract="0.97533258"
                           y3="2.05519"
                           yFract="0.47368601"
                           z3="8.53707"
                           zFract="0.39447451"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06883"
                           xFract="0.17038944"
                           y3="0.37644"
                           yFract="0.08676296"
                           z3="8.17364"
                           zFract="0.39454973"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11062"
                           xFract="0.97514878"
                           y3="3.88405"
                           yFract="0.89520683"
                           z3="8.66629"
                           zFract="0.39448417"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61153"
                           xFract="0.58864562"
                           y3="2.90028"
                           yFract="0.66846474"
                           z3="8.47933"
                           zFract="0.39452453"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.18">
                  <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="1.02515"
                           xFract="0.1356589"
                           y3="0.60291"
                           yFract="0.1389604"
                           z3="5.20641"
                           zFract="0.24966457"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28423"
                           xFract="0.1387628"
                           y3="2.76759"
                           yFract="0.63788197"
                           z3="5.32399"
                           zFract="0.24790259"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54724"
                           xFract="0.63976137"
                           y3="0.60242"
                           yFract="0.13884747"
                           z3="5.3581"
                           zFract="0.24953581"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78392"
                           xFract="0.63984666"
                           y3="2.7544"
                           yFract="0.6348419"
                           z3="5.51192"
                           zFract="0.24962893"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16749"
                           xFract="0.28981892"
                           y3="1.24867"
                           yFract="0.28779699"
                           z3="7.36461"
                           zFract="0.35033413"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41444"
                           xFract="0.28983272"
                           y3="3.41915"
                           yFract="0.78805537"
                           z3="7.51892"
                           zFract="0.35038856"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65012"
                           xFract="0.78717298"
                           y3="1.23827"
                           yFract="0.28539997"
                           z3="7.83604"
                           zFract="0.36592449"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91564"
                           xFract="0.78971894"
                           y3="3.41902"
                           yFract="0.7880254"
                           z3="7.67043"
                           zFract="0.35031272"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16661"
                           xFract="0.39710589"
                           y3="2.05339"
                           yFract="0.47327114"
                           z3="8.36016"
                           zFract="0.39448824"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16197"
                           xFract="0.58865837"
                           y3="0.37688"
                           yFract="0.08686437"
                           z3="8.30034"
                           zFract="0.39448084"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06081"
                           xFract="0.97532638"
                           y3="2.05507"
                           yFract="0.47365835"
                           z3="8.53728"
                           zFract="0.39448525"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06854"
                           xFract="0.17032689"
                           y3="0.37648"
                           yFract="0.08677218"
                           z3="8.17385"
                           zFract="0.39456076"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11051"
                           xFract="0.97511876"
                           y3="3.88412"
                           yFract="0.89522297"
                           z3="8.66663"
                           zFract="0.39450095"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61147"
                           xFract="0.58863822"
                           y3="2.90024"
                           yFract="0.66845552"
                           z3="8.47938"
                           zFract="0.39452721"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.19">
                  <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="1.02519"
                           xFract="0.13566919"
                           y3="0.60289"
                           yFract="0.13895579"
                           z3="5.20639"
                           zFract="0.24966351"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28423"
                           xFract="0.13876165"
                           y3="2.7676"
                           yFract="0.63788428"
                           z3="5.3240"
                           zFract="0.24790306"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54721"
                           xFract="0.63975767"
                           y3="0.6024"
                           yFract="0.13884286"
                           z3="5.35808"
                           zFract="0.24953496"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78393"
                           xFract="0.63984177"
                           y3="2.75446"
                           yFract="0.63485573"
                           z3="5.51191"
                           zFract="0.24962831"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.1675"
                           xFract="0.28981748"
                           y3="1.2487"
                           yFract="0.28780391"
                           z3="7.3646"
                           zFract="0.35033356"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41443"
                           xFract="0.28983187"
                           y3="3.41914"
                           yFract="0.78805306"
                           z3="7.51892"
                           zFract="0.3503886"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65009"
                           xFract="0.78716698"
                           y3="1.23827"
                           yFract="0.28539997"
                           z3="7.83619"
                           zFract="0.36593189"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91562"
                           xFract="0.78971609"
                           y3="3.41901"
                           yFract="0.7880231"
                           z3="7.67043"
                           zFract="0.35031279"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.1666"
                           xFract="0.39710275"
                           y3="2.0534"
                           yFract="0.47327344"
                           z3="8.36017"
                           zFract="0.39448874"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16197"
                           xFract="0.58865722"
                           y3="0.37689"
                           yFract="0.08686667"
                           z3="8.30035"
                           zFract="0.39448131"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06081"
                           xFract="0.97532752"
                           y3="2.05506"
                           yFract="0.47365604"
                           z3="8.5373"
                           zFract="0.39448625"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06852"
                           xFract="0.17032289"
                           y3="0.37648"
                           yFract="0.08677218"
                           z3="8.17386"
                           zFract="0.39456131"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11051"
                           xFract="0.97511761"
                           y3="3.88413"
                           yFract="0.89522527"
                           z3="8.66665"
                           zFract="0.39450191"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61147"
                           xFract="0.58863822"
                           y3="2.90024"
                           yFract="0.66845552"
                           z3="8.47938"
                           zFract="0.39452721"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.20">
                  <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="1.02528"
                           xFract="0.13569177"
                           y3="0.60285"
                           yFract="0.13894657"
                           z3="5.20634"
                           zFract="0.24966088"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28424"
                           xFract="0.13876021"
                           y3="2.76763"
                           yFract="0.63789119"
                           z3="5.32401"
                           zFract="0.24790346"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54713"
                           xFract="0.63974513"
                           y3="0.60237"
                           yFract="0.13883594"
                           z3="5.35802"
                           zFract="0.24953233"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78395"
                           xFract="0.63983314"
                           y3="2.75457"
                           yFract="0.63488109"
                           z3="5.51189"
                           zFract="0.24962709"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16751"
                           xFract="0.28981374"
                           y3="1.24875"
                           yFract="0.28781543"
                           z3="7.3646"
                           zFract="0.35033344"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41443"
                           xFract="0.28983416"
                           y3="3.41912"
                           yFract="0.78804845"
                           z3="7.51892"
                           zFract="0.35038864"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65005"
                           xFract="0.78716014"
                           y3="1.23826"
                           yFract="0.28539767"
                           z3="7.83648"
                           zFract="0.36594616"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91559"
                           xFract="0.78971469"
                           y3="3.41897"
                           yFract="0.78801388"
                           z3="7.67043"
                           zFract="0.35031295"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16659"
                           xFract="0.39710075"
                           y3="2.0534"
                           yFract="0.47327344"
                           z3="8.3602"
                           zFract="0.39449023"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16197"
                           xFract="0.58865722"
                           y3="0.37689"
                           yFract="0.08686667"
                           z3="8.30037"
                           zFract="0.39448229"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0608"
                           xFract="0.97532667"
                           y3="2.05505"
                           yFract="0.47365374"
                           z3="8.53732"
                           zFract="0.39448727"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06849"
                           xFract="0.17031575"
                           y3="0.37649"
                           yFract="0.08677448"
                           z3="8.17388"
                           zFract="0.39456236"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11049"
                           xFract="0.97511247"
                           y3="3.88414"
                           yFract="0.89522758"
                           z3="8.66668"
                           zFract="0.39450341"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61146"
                           xFract="0.58863737"
                           y3="2.90023"
                           yFract="0.66845322"
                           z3="8.47939"
                           zFract="0.39452775"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.21">
                  <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="1.02544"
                           xFract="0.13573178"
                           y3="0.60278"
                           yFract="0.13893044"
                           z3="5.20624"
                           zFract="0.24965564"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28425"
                           xFract="0.13875761"
                           y3="2.76767"
                           yFract="0.63790041"
                           z3="5.32404"
                           zFract="0.24790483"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54699"
                           xFract="0.63972633"
                           y3="0.60229"
                           yFract="0.1388175"
                           z3="5.35791"
                           zFract="0.24952752"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78398"
                           xFract="0.63981388"
                           y3="2.75479"
                           yFract="0.63493179"
                           z3="5.51184"
                           zFract="0.24962418"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16753"
                           xFract="0.28980625"
                           y3="1.24885"
                           yFract="0.28783848"
                           z3="7.36459"
                           zFract="0.35033272"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41443"
                           xFract="0.28983876"
                           y3="3.41908"
                           yFract="0.78803923"
                           z3="7.51891"
                           zFract="0.35038822"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.64996"
                           xFract="0.7871433"
                           y3="1.23825"
                           yFract="0.28539536"
                           z3="7.83707"
                           zFract="0.36597521"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91553"
                           xFract="0.78971073"
                           y3="3.4189"
                           yFract="0.78799774"
                           z3="7.67042"
                           zFract="0.35031276"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16655"
                           xFract="0.39709161"
                           y3="2.05341"
                           yFract="0.47327575"
                           z3="8.36025"
                           zFract="0.39449277"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16197"
                           xFract="0.58865607"
                           y3="0.3769"
                           yFract="0.08686898"
                           z3="8.30041"
                           zFract="0.39448422"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06078"
                           xFract="0.97532612"
                           y3="2.05502"
                           yFract="0.47364682"
                           z3="8.53737"
                           zFract="0.39448982"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06842"
                           xFract="0.17030176"
                           y3="0.37649"
                           yFract="0.08677448"
                           z3="8.17393"
                           zFract="0.394565"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11047"
                           xFract="0.97510732"
                           y3="3.88415"
                           yFract="0.89522988"
                           z3="8.66676"
                           zFract="0.39450735"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61144"
                           xFract="0.58863337"
                           y3="2.90023"
                           yFract="0.66845322"
                           z3="8.4794"
                           zFract="0.39452829"/>
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                  <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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.22">
                  <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="1.02578"
                           xFract="0.13581581"
                           y3="0.60264"
                           yFract="0.13889817"
                           z3="5.20605"
                           zFract="0.24964561"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28426"
                           xFract="0.13874813"
                           y3="2.76777"
                           yFract="0.63792346"
                           z3="5.32411"
                           zFract="0.24790804"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5467"
                           xFract="0.63968445"
                           y3="0.60215"
                           yFract="0.13878524"
                           z3="5.35769"
                           zFract="0.24951791"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78406"
                           xFract="0.6397805"
                           y3="2.75522"
                           yFract="0.6350309"
                           z3="5.51175"
                           zFract="0.24961881"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16758"
                           xFract="0.28979214"
                           y3="1.24906"
                           yFract="0.28788688"
                           z3="7.36457"
                           zFract="0.35033124"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41442"
                           xFract="0.28984709"
                           y3="3.41899"
                           yFract="0.78801849"
                           z3="7.5189"
                           zFract="0.35038792"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.64977"
                           xFract="0.78710992"
                           y3="1.23821"
                           yFract="0.28538614"
                           z3="7.83824"
                           zFract="0.36603287"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91541"
                           xFract="0.78970282"
                           y3="3.41876"
                           yFract="0.78796548"
                           z3="7.6704"
                           zFract="0.35031239"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16649"
                           xFract="0.39707847"
                           y3="2.05342"
                           yFract="0.47327805"
                           z3="8.36037"
                           zFract="0.39449878"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16198"
                           xFract="0.58865578"
                           y3="0.37692"
                           yFract="0.08687359"
                           z3="8.30049"
                           zFract="0.39448806"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06073"
                           xFract="0.97532187"
                           y3="2.05497"
                           yFract="0.4736353"
                           z3="8.53747"
                           zFract="0.39449493"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06828"
                           xFract="0.17027148"
                           y3="0.37651"
                           yFract="0.08677909"
                           z3="8.17403"
                           zFract="0.39457026"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11042"
                           xFract="0.97509274"
                           y3="3.88419"
                           yFract="0.8952391"
                           z3="8.66692"
                           zFract="0.39451523"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61141"
                           xFract="0.58862967"
                           y3="2.90021"
                           yFract="0.66844861"
                           z3="8.47942"
                           zFract="0.39452939"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.23">
                  <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="1.02558"
                           xFract="0.13576665"
                           y3="0.60272"
                           yFract="0.13891661"
                           z3="5.20616"
                           zFract="0.24965143"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28425"
                           xFract="0.13875302"
                           y3="2.76771"
                           yFract="0.63790963"
                           z3="5.32407"
                           zFract="0.24790622"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54687"
                           xFract="0.63970924"
                           y3="0.60223"
                           yFract="0.13880367"
                           z3="5.35782"
                           zFract="0.2495236"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78402"
                           xFract="0.6398012"
                           y3="2.75497"
                           yFract="0.63497328"
                           z3="5.5118"
                           zFract="0.2496218"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16755"
                           xFract="0.28979992"
                           y3="1.24894"
                           yFract="0.28785922"
                           z3="7.36458"
                           zFract="0.35033202"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41442"
                           xFract="0.28984135"
                           y3="3.41904"
                           yFract="0.78803001"
                           z3="7.51891"
                           zFract="0.35038832"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.64988"
                           xFract="0.78712961"
                           y3="1.23823"
                           yFract="0.28539075"
                           z3="7.83756"
                           zFract="0.36599936"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91548"
                           xFract="0.78970763"
                           y3="3.41884"
                           yFract="0.78798392"
                           z3="7.67041"
                           zFract="0.35031253"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16653"
                           xFract="0.39708761"
                           y3="2.05341"
                           yFract="0.47327575"
                           z3="8.3603"
                           zFract="0.39449527"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16198"
                           xFract="0.58865692"
                           y3="0.37691"
                           yFract="0.08687128"
                           z3="8.30044"
                           zFract="0.39448564"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06076"
                           xFract="0.97532442"
                           y3="2.0550"
                           yFract="0.47364221"
                           z3="8.53741"
                           zFract="0.39449186"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06836"
                           xFract="0.17028862"
                           y3="0.3765"
                           yFract="0.08677679"
                           z3="8.17397"
                           zFract="0.39456712"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11045"
                           xFract="0.97510103"
                           y3="3.88417"
                           yFract="0.89523449"
                           z3="8.66683"
                           zFract="0.39451079"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61143"
                           xFract="0.58863252"
                           y3="2.90022"
                           yFract="0.66845091"
                           z3="8.47941"
                           zFract="0.39452883"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
               <molecule id="calculation.position.24">
                  <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="1.02554"
                           xFract="0.13575292"
                           y3="0.60277"
                           yFract="0.13892813"
                           z3="5.20624"
                           zFract="0.24965536"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28428"
                           xFract="0.13874868"
                           y3="2.7678"
                           yFract="0.63793037"
                           z3="5.32488"
                           zFract="0.24794546"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54689"
                           xFract="0.6397052"
                           y3="0.6023"
                           yFract="0.13881981"
                           z3="5.35788"
                           zFract="0.24952634"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78394"
                           xFract="0.63977029"
                           y3="2.7551"
                           yFract="0.63500324"
                           z3="5.51197"
                           zFract="0.2496301"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16747"
                           xFract="0.28983445"
                           y3="1.2485"
                           yFract="0.28775781"
                           z3="7.36472"
                           zFract="0.35033984"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41467"
                           xFract="0.28983735"
                           y3="3.41951"
                           yFract="0.78813834"
                           z3="7.51909"
                           zFract="0.35039553"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.6497"
                           xFract="0.7871166"
                           y3="1.23803"
                           yFract="0.28534466"
                           z3="7.83885"
                           zFract="0.36606312"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91497"
                           xFract="0.78957126"
                           y3="3.41914"
                           yFract="0.78805306"
                           z3="7.67061"
                           zFract="0.35032328"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.16644"
                           xFract="0.39706618"
                           y3="2.05344"
                           yFract="0.47328266"
                           z3="8.36074"
                           zFract="0.39451693"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.16202"
                           xFract="0.58866492"
                           y3="0.37691"
                           yFract="0.08687128"
                           z3="8.30046"
                           zFract="0.39448649"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06062"
                           xFract="0.97531711"
                           y3="2.05482"
                           yFract="0.47360073"
                           z3="8.53777"
                           zFract="0.39451013"/>
                     <atom elementType="H"
                           id="a20"
                           x3="1.06811"
                           xFract="0.17022603"
                           y3="0.37661"
                           yFract="0.08680214"
                           z3="8.17393"
                           zFract="0.39456572"/>
                     <atom elementType="H"
                           id="a21"
                           x3="7.11035"
                           xFract="0.97507415"
                           y3="3.88423"
                           yFract="0.89524832"
                           z3="8.66716"
                           zFract="0.39452707"/>
                     <atom elementType="H"
                           id="a22"
                           x3="4.61137"
                           xFract="0.58863316"
                           y3="2.90011"
                           yFract="0.66842556"
                           z3="8.47946"
                           zFract="0.39453163"/>
                  </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 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="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a22" order="S"/>
                     <bond atomRefs2="a16 a21" 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>
            </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">-0.004 -0.004 -0.004 -0.004 -0.008 -0.008 -0.008 -0.008 -0.005 -0.004 -0.005 -0.005 -0.002 -0.002 0.000 -0.002 -0.001 0.000 -0.001 0.000 -0.001 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="22">-0.023 -0.023 -0.023 -0.023 -0.026 -0.026 -0.026 -0.026 -0.019 -0.021 -0.019 -0.019 -0.006 -0.006 -0.001 -0.006 0.000 -0.000 0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="22">0.662 0.662 0.655 0.662 0.698 0.720 0.699 0.698 0.600 0.577 0.599 0.599 0.029 0.030 -0.052 0.029 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="22">0.634 0.634 0.628 0.634 0.665 0.685 0.665 0.665 0.576 0.552 0.575 0.575 0.022 0.022 -0.052 0.022 -0.001 0.000 -0.001 0.000 -0.001 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.073</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.295</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">7.868</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">7.500</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-79.17640509</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-79.13430002</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-79.16237006</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-4.1865</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7074400E-04</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="1.02554"
                        xFract="0.13575292"
                        y3="0.60277"
                        yFract="0.13892813"
                        z3="5.20624"
                        zFract="0.24965536"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28428"
                        xFract="0.13874868"
                        y3="2.7678"
                        yFract="0.63793037"
                        z3="5.32488"
                        zFract="0.24794546"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.54689"
                        xFract="0.6397052"
                        y3="0.6023"
                        yFract="0.13881981"
                        z3="5.35788"
                        zFract="0.24952634"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78394"
                        xFract="0.63977029"
                        y3="2.7551"
                        yFract="0.63500324"
                        z3="5.51197"
                        zFract="0.2496301"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16747"
                        xFract="0.28983445"
                        y3="1.2485"
                        yFract="0.28775781"
                        z3="7.36472"
                        zFract="0.35033984"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.41467"
                        xFract="0.28983735"
                        y3="3.41951"
                        yFract="0.78813834"
                        z3="7.51909"
                        zFract="0.35039553"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.6497"
                        xFract="0.7871166"
                        y3="1.23803"
                        yFract="0.28534466"
                        z3="7.83885"
                        zFract="0.36606312"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.91497"
                        xFract="0.78957126"
                        y3="3.41914"
                        yFract="0.78805306"
                        z3="7.67061"
                        zFract="0.35032328"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.16644"
                        xFract="0.39706618"
                        y3="2.05344"
                        yFract="0.47328266"
                        z3="8.36074"
                        zFract="0.39451693"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.16202"
                        xFract="0.58866492"
                        y3="0.37691"
                        yFract="0.08687128"
                        z3="8.30046"
                        zFract="0.39448649"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.06062"
                        xFract="0.97531711"
                        y3="2.05482"
                        yFract="0.47360073"
                        z3="8.53777"
                        zFract="0.39451013"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.06811"
                        xFract="0.17022603"
                        y3="0.37661"
                        yFract="0.08680214"
                        z3="8.17393"
                        zFract="0.39456572"/>
                  <atom elementType="H"
                        id="a21"
                        x3="7.11035"
                        xFract="0.97507415"
                        y3="3.88423"
                        yFract="0.89524832"
                        z3="8.66716"
                        zFract="0.39452707"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.61137"
                        xFract="0.58863316"
                        y3="2.90011"
                        yFract="0.66842556"
                        z3="8.47946"
                        zFract="0.39453163"/>
               </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 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="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" 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>
         </module>
      </module>
   </module>
</module>
