<?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">2025-04-22T11:21:58.000</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="4.77784609"
                        xFract="0.63737231"
                        y3="2.76537871"
                        yFract="0.63737231"
                        z3="5.51793665"
                        zFract="0.24992135"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="7.39948775"
                        xFract="0.9871035"
                        y3="4.28276372"
                        yFract="0.9871035"
                        z3="3.68195788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.27506345"
                        xFract="0.8371035"
                        y3="3.63195602"
                        yFract="0.8371035"
                        z3="1.53841268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.66084932"
                        xFract="0.7870954"
                        y3="1.25762253"
                        yFract="0.2898604"
                        z3="7.48432048"
                        zFract="0.34871607"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.53368331"
                        xFract="0.63771031"
                        y3="0.59668636"
                        yFract="0.13752596"
                        z3="5.33914123"
                        zFract="0.24866209"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.15325075"
                        xFract="0.9871035"
                        y3="2.11340472"
                        yFract="0.4871035"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="5.90025415"
                        xFract="0.78710334"
                        y3="3.41501943"
                        yFract="0.78710334"
                        z3="7.63609932"
                        zFract="0.34869222"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.52698245"
                        xFract="0.3371035"
                        y3="1.46259702"
                        yFract="0.3371035"
                        z3="1.23219268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.27761336"
                        xFract="0.13752596"
                        y3="2.7668452"
                        yFract="0.63771031"
                        z3="5.33914123"
                        zFract="0.24866209"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.89764375"
                        xFract="0.4871035"
                        y3="4.28276372"
                        yFract="0.9871035"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.77321945"
                        xFract="0.3371035"
                        y3="3.63195602"
                        yFract="0.8371035"
                        z3="1.38530268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="2.16208435"
                        xFract="0.28842551"
                        y3="1.25139695"
                        yFract="0.28842551"
                        z3="7.2892632"
                        zFract="0.3466731"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.03111852"
                        xFract="0.13755286"
                        y3="0.59680307"
                        yFract="0.13755286"
                        z3="5.18641308"
                        zFract="0.24868265"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.65140675"
                        xFract="0.4871035"
                        y3="2.11340472"
                        yFract="0.4871035"
                        z3="3.37573788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.41218583"
                        xFract="0.2898604"
                        y3="3.41498498"
                        yFract="0.7870954"
                        z3="7.48432048"
                        zFract="0.34871607"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.02882645"
                        xFract="0.8371035"
                        y3="1.46259702"
                        yFract="0.3371035"
                        z3="1.38530268"
                        zFract="0.049995"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.1012886"
                        xFract="0.94732309"
                        y3="4.11016991"
                        yFract="0.94732359"
                        z3="8.64204942"
                        zFract="0.39294012"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="HNi16">
                  <atomArray count="1 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="4.77784607"
                        xFract="0.63737231"
                        y3="2.7653787"
                        yFract="0.63737231"
                        z3="5.51793671"
                        zFract="0.24992135"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="7.39948775"
                        xFract="0.9871035"
                        y3="4.28276372"
                        yFract="0.9871035"
                        z3="3.68195788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.27506345"
                        xFract="0.8371035"
                        y3="3.63195602"
                        yFract="0.8371035"
                        z3="1.53841268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.66084932"
                        xFract="0.7870954"
                        y3="1.25762254"
                        yFract="0.2898604"
                        z3="7.48432054"
                        zFract="0.34871607"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.53368331"
                        xFract="0.63771031"
                        y3="0.59668635"
                        yFract="0.13752596"
                        z3="5.33914121"
                        zFract="0.24866209"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.15325075"
                        xFract="0.9871035"
                        y3="2.11340472"
                        yFract="0.4871035"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="5.90025411"
                        xFract="0.78710333"
                        y3="3.41501941"
                        yFract="0.78710333"
                        z3="7.63609928"
                        zFract="0.34869222"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.52698245"
                        xFract="0.3371035"
                        y3="1.46259702"
                        yFract="0.3371035"
                        z3="1.23219268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.27761336"
                        xFract="0.13752596"
                        y3="2.76684521"
                        yFract="0.63771031"
                        z3="5.33914121"
                        zFract="0.24866209"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.89764375"
                        xFract="0.4871035"
                        y3="4.28276372"
                        yFract="0.9871035"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.77321945"
                        xFract="0.3371035"
                        y3="3.63195602"
                        yFract="0.8371035"
                        z3="1.38530268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="2.16208437"
                        xFract="0.28842551"
                        y3="1.25139696"
                        yFract="0.28842551"
                        z3="7.28926329"
                        zFract="0.3466731"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.03111851"
                        xFract="0.13755286"
                        y3="0.59680306"
                        yFract="0.13755286"
                        z3="5.18641308"
                        zFract="0.24868265"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.65140675"
                        xFract="0.4871035"
                        y3="2.11340472"
                        yFract="0.4871035"
                        z3="3.37573788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.41218583"
                        xFract="0.2898604"
                        y3="3.41498498"
                        yFract="0.7870954"
                        z3="7.48432054"
                        zFract="0.34871607"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.02882645"
                        xFract="0.8371035"
                        y3="1.46259702"
                        yFract="0.3371035"
                        z3="1.38530268"
                        zFract="0.049995"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.10128859"
                        xFract="0.94732309"
                        y3="4.11016991"
                        yFract="0.94732359"
                        z3="8.6420494"
                        zFract="0.39294012"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="HNi16">
                  <atomArray count="1 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">160.6780</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 1</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
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                     <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>
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                           xFract="0.63737294"
                           y3="2.76538"
                           yFract="0.63737261"
                           z3="5.51794"
                           zFract="0.2499215"/>
                     <atom elementType="Ni"
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                           x3="7.39949"
                           xFract="0.98710438"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
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                           xFract="0.83710235"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999487"/>
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                           xFract="0.78709583"
                           y3="1.25762"
                           yFract="0.28985982"
                           z3="7.48432"
                           zFract="0.34871605"/>
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                           id="a5"
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                           xFract="0.63770923"
                           y3="0.59669"
                           yFract="0.1375268"
                           z3="5.33914"
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                           xFract="0.98710389"
                           y3="2.1134"
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                           z3="3.52885"
                           zFract="0.14999511"/>
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                           xFract="0.78710245"
                           y3="3.41502"
                           yFract="0.78710347"
                           z3="7.6361"
                           zFract="0.34869226"/>
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                           id="a8"
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                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
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                           x3="2.27761"
                           xFract="0.13752474"
                           y3="2.76685"
                           yFract="0.63771142"
                           z3="5.33914"
                           zFract="0.24866203"/>
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                           x3="4.89764"
                           xFract="0.48710318"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999512"/>
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                           id="a11"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
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                           id="a12"
                           x3="2.16208"
                           xFract="0.28842429"
                           y3="1.2514"
                           yFract="0.28842621"
                           z3="7.28926"
                           zFract="0.34667295"/>
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                           id="a13"
                           x3="1.03112"
                           xFract="0.13755351"
                           y3="0.5968"
                           yFract="0.13755215"
                           z3="5.18641"
                           zFract="0.2486825"/>
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                           id="a14"
                           x3="3.65141"
                           xFract="0.48710469"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.1499951"/>
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                           id="a15"
                           x3="3.41219"
                           xFract="0.28986181"
                           y3="3.41498"
                           yFract="0.78709425"
                           z3="7.48432"
                           zFract="0.34871604"/>
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                           id="a16"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.10129"
                           xFract="0.94732336"
                           y3="4.11017"
                           yFract="0.94732361"
                           z3="8.64205"
                           zFract="0.39294014"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a6" order="S"/>
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                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
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                     <bond atomRefs2="a3 a10" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a9" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                  </bondArray>
                  <formula concise="HNi16">
                     <atomArray count="1 16" elementType="H Ni"/>
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                     <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="4.77787"
                           xFract="0.63737579"
                           y3="2.76539"
                           yFract="0.63737491"
                           z3="5.51775"
                           zFract="0.24991216"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="7.39949"
                           xFract="0.98710438"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.27506"
                           xFract="0.83710235"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
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                           x3="4.66085"
                           xFract="0.7871119"
                           y3="1.25748"
                           yFract="0.28982755"
                           z3="7.48424"
                           zFract="0.34871239"/>
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                           x3="3.5337"
                           xFract="0.63771208"
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                           yFract="0.1375291"
                           z3="5.33914"
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                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
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                           xFract="0.78712409"
                           y3="3.41511"
                           yFract="0.78712422"
                           z3="7.63609"
                           zFract="0.34869114"/>
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                           x3="2.52698"
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                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
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                           x3="2.27764"
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                           y3="2.76685"
                           yFract="0.63771142"
                           z3="5.33914"
                           zFract="0.24866194"/>
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                           x3="4.89764"
                           xFract="0.48710318"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999512"/>
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                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
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                           y3="1.2514"
                           yFract="0.28842621"
                           z3="7.28955"
                           zFract="0.34668706"/>
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                           xFract="0.13755236"
                           y3="0.59681"
                           yFract="0.13755446"
                           z3="5.1864"
                           zFract="0.248682"/>
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                           x3="3.65141"
                           xFract="0.48710469"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.1499951"/>
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                           x3="3.41206"
                           xFract="0.28982664"
                           y3="3.41506"
                           yFract="0.78711269"
                           z3="7.48424"
                           zFract="0.34871239"/>
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                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
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                           xFract="0.94732906"
                           y3="4.11019"
                           yFract="0.94732822"
                           z3="8.64171"
                           zFract="0.39292342"/>
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                     <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="4.77794"
                           xFract="0.63738519"
                           y3="2.76543"
                           yFract="0.63738413"
                           z3="5.51719"
                           zFract="0.24988459"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="7.39949"
                           xFract="0.98710438"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.27506"
                           xFract="0.83710235"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.66086"
                           xFract="0.78716442"
                           y3="1.25704"
                           yFract="0.28972614"
                           z3="7.4840"
                           zFract="0.34870142"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53376"
                           xFract="0.63771718"
                           y3="0.59676"
                           yFract="0.13754293"
                           z3="5.33914"
                           zFract="0.24866167"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="5.90089"
                           xFract="0.78718787"
                           y3="3.41539"
                           yFract="0.78718875"
                           z3="7.63605"
                           zFract="0.34868728"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.52698"
                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.27772"
                           xFract="0.13754328"
                           y3="2.76688"
                           yFract="0.63771833"
                           z3="5.33914"
                           zFract="0.24866165"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.89764"
                           xFract="0.48710318"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999512"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
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                           id="a12"
                           x3="2.16211"
                           xFract="0.28842914"
                           y3="1.25141"
                           yFract="0.28842852"
                           z3="7.2904"
                           zFract="0.34672841"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03113"
                           xFract="0.13755436"
                           y3="0.59681"
                           yFract="0.13755446"
                           z3="5.18636"
                           zFract="0.24868002"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.65141"
                           xFract="0.48710469"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="3.41169"
                           xFract="0.28972629"
                           y3="3.41529"
                           yFract="0.7871657"
                           z3="7.4840"
                           zFract="0.3487014"/>
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                           id="a16"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.10144"
                           xFract="0.94734301"
                           y3="4.11026"
                           yFract="0.94734435"
                           z3="8.6407"
                           zFract="0.39287374"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a6 a16" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                  </bondArray>
                  <formula concise="HNi16">
                     <atomArray count="1 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="4.77808"
                           xFract="0.63740284"
                           y3="2.76552"
                           yFract="0.63740487"
                           z3="5.51608"
                           zFract="0.24982991"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="7.39949"
                           xFract="0.98710438"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.27506"
                           xFract="0.83710235"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.66088"
                           xFract="0.7872683"
                           y3="1.25617"
                           yFract="0.28952562"
                           z3="7.48352"
                           zFract="0.34867947"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53388"
                           xFract="0.63772854"
                           y3="0.59687"
                           yFract="0.13756829"
                           z3="5.33914"
                           zFract="0.24866113"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="5.90184"
                           xFract="0.78731573"
                           y3="3.41593"
                           yFract="0.78731321"
                           z3="7.63597"
                           zFract="0.34867961"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.52698"
                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.27787"
                           xFract="0.13756751"
                           y3="2.76693"
                           yFract="0.63772985"
                           z3="5.33914"
                           zFract="0.24866112"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.89764"
                           xFract="0.48710318"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999512"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="2.16215"
                           xFract="0.28843484"
                           y3="1.25143"
                           yFract="0.28843313"
                           z3="7.29211"
                           zFract="0.3468116"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03116"
                           xFract="0.13755806"
                           y3="0.59683"
                           yFract="0.13755907"
                           z3="5.18628"
                           zFract="0.24867599"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.65141"
                           xFract="0.48710469"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="3.41094"
                           xFract="0.28952473"
                           y3="3.41574"
                           yFract="0.78726942"
                           z3="7.48352"
                           zFract="0.34867947"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.10167"
                           xFract="0.94737405"
                           y3="4.11039"
                           yFract="0.94737432"
                           z3="8.63868"
                           zFract="0.39277438"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a6 a16" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                  </bondArray>
                  <formula concise="HNi16">
                     <atomArray count="1 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>
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                  <atomArray>
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                           x3="4.7782"
                           xFract="0.63741878"
                           y3="2.76559"
                           yFract="0.63742101"
                           z3="5.51572"
                           zFract="0.24981189"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="7.39949"
                           xFract="0.98710438"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.27506"
                           xFract="0.83710235"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.66098"
                           xFract="0.78725269"
                           y3="1.25648"
                           yFract="0.28959707"
                           z3="7.48306"
                           zFract="0.34865622"/>
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                           id="a5"
                           x3="3.53383"
                           xFract="0.63770821"
                           y3="0.59696"
                           yFract="0.13758903"
                           z3="5.33919"
                           zFract="0.24866356"/>
                     <atom elementType="Ni"
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                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
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                           x3="5.90167"
                           xFract="0.78729209"
                           y3="3.41584"
                           yFract="0.78729247"
                           z3="7.63555"
                           zFract="0.34865981"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.52698"
                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.27792"
                           xFract="0.13758899"
                           y3="2.76683"
                           yFract="0.63770681"
                           z3="5.33919"
                           zFract="0.24866358"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.89764"
                           xFract="0.48710318"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999512"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="2.1622"
                           xFract="0.28844138"
                           y3="1.25146"
                           yFract="0.28844004"
                           z3="7.2929"
                           zFract="0.34684991"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.0313"
                           xFract="0.13757685"
                           y3="0.59691"
                           yFract="0.13757751"
                           z3="5.18631"
                           zFract="0.2486769"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.65141"
                           xFract="0.48710469"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="3.41126"
                           xFract="0.28959672"
                           y3="3.41567"
                           yFract="0.78725329"
                           z3="7.48306"
                           zFract="0.34865621"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.1018"
                           xFract="0.94739084"
                           y3="4.11047"
                           yFract="0.94739276"
                           z3="8.6378"
                           zFract="0.39273096"/>
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                     <bond atomRefs2="a1 a9" order="S"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                  </bondArray>
                  <formula concise="HNi16">
                     <atomArray count="1 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="4.77857"
                           xFract="0.63746862"
                           y3="2.7658"
                           yFract="0.63746941"
                           z3="5.51463"
                           zFract="0.2497573"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="7.39949"
                           xFract="0.98710438"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.27506"
                           xFract="0.83710235"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.66127"
                           xFract="0.78720388"
                           y3="1.25741"
                           yFract="0.28981141"
                           z3="7.48169"
                           zFract="0.34858697"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53366"
                           xFract="0.63764209"
                           y3="0.59724"
                           yFract="0.13765356"
                           z3="5.33936"
                           zFract="0.24867187"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="5.90116"
                           xFract="0.78722461"
                           y3="3.41554"
                           yFract="0.78722332"
                           z3="7.6343"
                           zFract="0.34860092"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.52698"
                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.27808"
                           xFract="0.13765311"
                           y3="2.76655"
                           yFract="0.63764227"
                           z3="5.33936"
                           zFract="0.24867187"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.89764"
                           xFract="0.48710318"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999512"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="2.16235"
                           xFract="0.28846103"
                           y3="1.25155"
                           yFract="0.28846078"
                           z3="7.29526"
                           zFract="0.34696433"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03174"
                           xFract="0.13763608"
                           y3="0.59716"
                           yFract="0.13763513"
                           z3="5.1864"
                           zFract="0.24867954"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.65141"
                           xFract="0.48710469"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="3.41221"
                           xFract="0.28981069"
                           y3="3.41546"
                           yFract="0.78720488"
                           z3="7.48169"
                           zFract="0.34858697"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.10219"
                           xFract="0.94744353"
                           y3="4.11069"
                           yFract="0.94744346"
                           z3="8.63515"
                           zFract="0.39260025"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a6 a16" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                  </bondArray>
                  <formula concise="HNi16">
                     <atomArray count="1 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="4.77929"
                           xFract="0.63756544"
                           y3="2.76621"
                           yFract="0.63756391"
                           z3="5.51245"
                           zFract="0.24964819"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="7.39949"
                           xFract="0.98710438"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.27506"
                           xFract="0.83710235"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.66186"
                           xFract="0.78710824"
                           y3="1.25927"
                           yFract="0.29024011"
                           z3="7.47894"
                           zFract="0.34844796"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53332"
                           xFract="0.63750985"
                           y3="0.5978"
                           yFract="0.13778264"
                           z3="5.33968"
                           zFract="0.24868751"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="5.90015"
                           xFract="0.78708935"
                           y3="3.41496"
                           yFract="0.78708964"
                           z3="7.63179"
                           zFract="0.34848259"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.52698"
                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.2784"
                           xFract="0.13778365"
                           y3="2.76597"
                           yFract="0.63750859"
                           z3="5.33968"
                           zFract="0.24868751"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.89764"
                           xFract="0.48710318"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999512"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="2.16266"
                           xFract="0.28850232"
                           y3="1.25173"
                           yFract="0.28850227"
                           z3="7.29998"
                           zFract="0.34719315"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.0326"
                           xFract="0.13775055"
                           y3="0.59766"
                           yFract="0.13775037"
                           z3="5.18657"
                           zFract="0.2486844"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.65141"
                           xFract="0.48710469"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="3.41412"
                           xFract="0.29024063"
                           y3="3.41504"
                           yFract="0.78710808"
                           z3="7.47894"
                           zFract="0.34844796"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.10298"
                           xFract="0.9475486"
                           y3="4.11115"
                           yFract="0.94754948"
                           z3="8.62985"
                           zFract="0.39233878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a6 a16" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                  </bondArray>
                  <formula concise="HNi16">
                     <atomArray count="1 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="4.77884"
                           xFract="0.63750421"
                           y3="2.76596"
                           yFract="0.63750629"
                           z3="5.5138"
                           zFract="0.24971576"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="7.39949"
                           xFract="0.98710438"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.27506"
                           xFract="0.83710235"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.66149"
                           xFract="0.78716633"
                           y3="1.25812"
                           yFract="0.28997506"
                           z3="7.48064"
                           zFract="0.34853391"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53353"
                           xFract="0.637592"
                           y3="0.59745"
                           yFract="0.13770197"
                           z3="5.33948"
                           zFract="0.24867774"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="5.90077"
                           xFract="0.78717193"
                           y3="3.41532"
                           yFract="0.78717262"
                           z3="7.63334"
                           zFract="0.34855567"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.52698"
                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.2782"
                           xFract="0.13770235"
                           y3="2.76633"
                           yFract="0.63759157"
                           z3="5.33948"
                           zFract="0.24867774"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.89764"
                           xFract="0.48710318"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999512"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="2.16247"
                           xFract="0.28847698"
                           y3="1.25162"
                           yFract="0.28847692"
                           z3="7.29706"
                           zFract="0.34705158"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03207"
                           xFract="0.13768022"
                           y3="0.59735"
                           yFract="0.13767892"
                           z3="5.18646"
                           zFract="0.24868115"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.65141"
                           xFract="0.48710469"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="3.41294"
                           xFract="0.28997496"
                           y3="3.4153"
                           yFract="0.78716801"
                           z3="7.48064"
                           zFract="0.34853389"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.10249"
                           xFract="0.94748282"
                           y3="4.11087"
                           yFract="0.94748495"
                           z3="8.63313"
                           zFract="0.39250059"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a6 a16" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                  </bondArray>
                  <formula concise="HNi16">
                     <atomArray count="1 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="4.77892"
                           xFract="0.6375156"
                           y3="2.7660"
                           yFract="0.63751551"
                           z3="5.51345"
                           zFract="0.24969839"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="7.39949"
                           xFract="0.98710438"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.27506"
                           xFract="0.83710235"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.66179"
                           xFract="0.78722054"
                           y3="1.25817"
                           yFract="0.28998658"
                           z3="7.4803"
                           zFract="0.34851636"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53353"
                           xFract="0.63759085"
                           y3="0.59746"
                           yFract="0.13770427"
                           z3="5.33957"
                           zFract="0.24868211"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="5.90091"
                           xFract="0.78719072"
                           y3="3.4154"
                           yFract="0.78719106"
                           z3="7.63309"
                           zFract="0.34854293"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.52698"
                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.2782"
                           xFract="0.13770235"
                           y3="2.76633"
                           yFract="0.63759157"
                           z3="5.33957"
                           zFract="0.24868213"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.89764"
                           xFract="0.48710318"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999512"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="2.16252"
                           xFract="0.28848352"
                           y3="1.25165"
                           yFract="0.28848383"
                           z3="7.29664"
                           zFract="0.34703091"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03231"
                           xFract="0.13771211"
                           y3="0.59749"
                           yFract="0.13771119"
                           z3="5.18652"
                           zFract="0.24868312"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.65141"
                           xFract="0.48710469"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="3.41313"
                           xFract="0.28998767"
                           y3="3.41552"
                           yFract="0.78721871"
                           z3="7.4803"
                           zFract="0.34851637"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.1027"
                           xFract="0.94751216"
                           y3="4.11098"
                           yFract="0.9475103"
                           z3="8.63208"
                           zFract="0.3924486"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a6 a16" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                  </bondArray>
                  <formula concise="HNi16">
                     <atomArray count="1 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="4.7791"
                           xFract="0.63753895"
                           y3="2.76611"
                           yFract="0.63754086"
                           z3="5.51264"
                           zFract="0.24965819"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="7.39949"
                           xFract="0.98710438"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.27506"
                           xFract="0.83710235"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.66249"
                           xFract="0.78734551"
                           y3="1.2583"
                           yFract="0.29001654"
                           z3="7.47949"
                           zFract="0.34847457"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53353"
                           xFract="0.63759085"
                           y3="0.59746"
                           yFract="0.13770427"
                           z3="5.33977"
                           zFract="0.24869186"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="5.90122"
                           xFract="0.78723201"
                           y3="3.41558"
                           yFract="0.78723254"
                           z3="7.63249"
                           zFract="0.34851245"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.52698"
                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.27821"
                           xFract="0.13770435"
                           y3="2.76633"
                           yFract="0.63759157"
                           z3="5.33977"
                           zFract="0.24869185"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.89764"
                           xFract="0.48710318"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999512"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="2.16264"
                           xFract="0.28849947"
                           y3="1.25172"
                           yFract="0.28849997"
                           z3="7.29565"
                           zFract="0.34698218"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03289"
                           xFract="0.13778899"
                           y3="0.59783"
                           yFract="0.13778955"
                           z3="5.18666"
                           zFract="0.24868763"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.65141"
                           xFract="0.48710469"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="3.41359"
                           xFract="0.29001646"
                           y3="3.41607"
                           yFract="0.78734548"
                           z3="7.47949"
                           zFract="0.34847457"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.10318"
                           xFract="0.94757479"
                           y3="4.11127"
                           yFract="0.94757714"
                           z3="8.62957"
                           zFract="0.39232433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a6 a16" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                  </bondArray>
                  <formula concise="HNi16">
                     <atomArray count="1 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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="17">-0.005 -0.008 -0.006 -0.006 -0.007 -0.007 -0.006 -0.005 -0.007 -0.007 -0.006 -0.007 -0.007 -0.007 -0.006 -0.006 -0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="17">-0.025 -0.028 -0.025 -0.020 -0.027 -0.029 -0.020 -0.026 -0.027 -0.029 -0.025 -0.022 -0.027 -0.029 -0.020 -0.025 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="17">0.628 0.707 0.720 0.554 0.733 0.724 0.555 0.740 0.733 0.724 0.720 0.746 0.733 0.724 0.554 0.720 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="17">0.598 0.671 0.688 0.528 0.700 0.688 0.528 0.709 0.700 0.688 0.688 0.717 0.700 0.688 0.528 0.688 -0.005</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.110</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.403</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.014</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.501</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-52.39415730</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-52.35508452</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-52.38113304</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.4599</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1071083E-03</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="4.7791"
                        xFract="0.63753895"
                        y3="2.76611"
                        yFract="0.63754086"
                        z3="5.51264"
                        zFract="0.24965819"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="7.39949"
                        xFract="0.98710438"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.68196"
                        zFract="0.1499951"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.27506"
                        xFract="0.83710235"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.53841"
                        zFract="0.04999487"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.66249"
                        xFract="0.78734551"
                        y3="1.2583"
                        yFract="0.29001654"
                        z3="7.47949"
                        zFract="0.34847457"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.53353"
                        xFract="0.63759085"
                        y3="0.59746"
                        yFract="0.13770427"
                        z3="5.33977"
                        zFract="0.24869186"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.15325"
                        xFract="0.98710389"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.52885"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="5.90122"
                        xFract="0.78723201"
                        y3="3.41558"
                        yFract="0.78723254"
                        z3="7.63249"
                        zFract="0.34851245"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.52698"
                        xFract="0.33710267"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.23219"
                        zFract="0.04999487"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.27821"
                        xFract="0.13770435"
                        y3="2.76633"
                        yFract="0.63759157"
                        z3="5.33977"
                        zFract="0.24869185"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.89764"
                        xFract="0.48710318"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.52885"
                        zFract="0.14999512"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.77322"
                        xFract="0.33710315"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.3853"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="2.16264"
                        xFract="0.28849947"
                        y3="1.25172"
                        yFract="0.28849997"
                        z3="7.29565"
                        zFract="0.34698218"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.03289"
                        xFract="0.13778899"
                        y3="0.59783"
                        yFract="0.13778955"
                        z3="5.18666"
                        zFract="0.24868763"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.65141"
                        xFract="0.48710469"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.37574"
                        zFract="0.1499951"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.41359"
                        xFract="0.29001646"
                        y3="3.41607"
                        yFract="0.78734548"
                        z3="7.47949"
                        zFract="0.34847457"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.02883"
                        xFract="0.83710387"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.3853"
                        zFract="0.04999485"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.10318"
                        xFract="0.94757479"
                        y3="4.11127"
                        yFract="0.94757714"
                        z3="8.62957"
                        zFract="0.39232433"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="HNi16">
                  <atomArray count="1 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
