<?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">2025-04-22T11:58:57.000</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">161.6440</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>
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                     <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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.77782"
                           xFract="0.63736924"
                           y3="2.76536"
                           yFract="0.637368"
                           z3="5.51923"
                           zFract="0.2499845"/>
                     <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="4.66077"
                           xFract="0.7870121"
                           y3="1.25821"
                           yFract="0.2899958"
                           z3="7.48507"
                           zFract="0.34875182"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53352"
                           xFract="0.63765544"
                           y3="0.59688"
                           yFract="0.13757059"
                           z3="5.33945"
                           zFract="0.24867729"/>
                     <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="5.89977"
                           xFract="0.78703866"
                           y3="3.41474"
                           yFract="0.78703894"
                           z3="7.63697"
                           zFract="0.34873658"/>
                     <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="2.2777"
                           xFract="0.13757028"
                           y3="2.76661"
                           yFract="0.6376561"
                           z3="5.33945"
                           zFract="0.24867729"/>
                     <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="2.16227"
                           xFract="0.28845078"
                           y3="1.2515"
                           yFract="0.28844926"
                           z3="7.28755"
                           zFract="0.34658887"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03137"
                           xFract="0.13758625"
                           y3="0.59695"
                           yFract="0.13758672"
                           z3="5.1867"
                           zFract="0.24869563"/>
                     <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="3.41266"
                           xFract="0.28999592"
                           y3="3.41463"
                           yFract="0.78701358"
                           z3="7.48507"
                           zFract="0.3487518"/>
                     <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="7.10129"
                           xFract="0.94732336"
                           y3="4.11017"
                           yFract="0.94732361"
                           z3="8.64317"
                           zFract="0.39299473"/>
                  </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.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="4.77778"
                           xFract="0.63736355"
                           y3="2.76534"
                           yFract="0.63736339"
                           z3="5.52116"
                           zFract="0.25007872"/>
                     <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="4.66066"
                           xFract="0.78688908"
                           y3="1.25909"
                           yFract="0.29019863"
                           z3="7.48618"
                           zFract="0.34880474"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53328"
                           xFract="0.63757303"
                           y3="0.59718"
                           yFract="0.13763974"
                           z3="5.3399"
                           zFract="0.24869942"/>
                     <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="5.89905"
                           xFract="0.78694299"
                           y3="3.41432"
                           yFract="0.78694213"
                           z3="7.63828"
                           zFract="0.34880331"/>
                     <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="2.27784"
                           xFract="0.13763959"
                           y3="2.76625"
                           yFract="0.63757313"
                           z3="5.3399"
                           zFract="0.24869942"/>
                     <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="2.16254"
                           xFract="0.28848637"
                           y3="1.25166"
                           yFract="0.28848614"
                           z3="7.28498"
                           zFract="0.34646252"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03175"
                           xFract="0.13763694"
                           y3="0.59717"
                           yFract="0.13763743"
                           z3="5.18712"
                           zFract="0.24871459"/>
                     <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="3.41336"
                           xFract="0.29019781"
                           y3="3.41409"
                           yFract="0.78688912"
                           z3="7.48618"
                           zFract="0.34880475"/>
                     <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="7.1013"
                           xFract="0.94732421"
                           y3="4.11018"
                           yFract="0.94732592"
                           z3="8.64485"
                           zFract="0.39307657"/>
                  </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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.7777"
                           xFract="0.6373533"
                           y3="2.76529"
                           yFract="0.63735186"
                           z3="5.52502"
                           zFract="0.25026719"/>
                     <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="4.66043"
                           xFract="0.78664105"
                           y3="1.26085"
                           yFract="0.29060428"
                           z3="7.48842"
                           zFract="0.34891156"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.5328"
                           xFract="0.63740937"
                           y3="0.59777"
                           yFract="0.13777572"
                           z3="5.34082"
                           zFract="0.24874468"/>
                     <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="5.8976"
                           xFract="0.7867485"
                           y3="3.41349"
                           yFract="0.78675083"
                           z3="7.64089"
                           zFract="0.34893628"/>
                     <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="2.27811"
                           xFract="0.13777621"
                           y3="2.76553"
                           yFract="0.63740718"
                           z3="5.34082"
                           zFract="0.2487447"/>
                     <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="2.1631"
                           xFract="0.28856155"
                           y3="1.25198"
                           yFract="0.28855989"
                           z3="7.27983"
                           zFract="0.34620928"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03251"
                           xFract="0.13773831"
                           y3="0.59761"
                           yFract="0.13773884"
                           z3="5.18797"
                           zFract="0.24875299"/>
                     <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="3.41478"
                           xFract="0.29060445"
                           y3="3.41302"
                           yFract="0.78664251"
                           z3="7.48842"
                           zFract="0.34891154"/>
                     <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="7.10132"
                           xFract="0.94732706"
                           y3="4.11019"
                           yFract="0.94732822"
                           z3="8.6482"
                           zFract="0.39323977"/>
                  </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.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="4.77775"
                           xFract="0.63735985"
                           y3="2.76532"
                           yFract="0.63735878"
                           z3="5.52243"
                           zFract="0.25014075"/>
                     <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="4.66059"
                           xFract="0.78680851"
                           y3="1.25967"
                           yFract="0.29033231"
                           z3="7.48691"
                           zFract="0.34883952"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53312"
                           xFract="0.63751924"
                           y3="0.59737"
                           yFract="0.13768353"
                           z3="5.3402"
                           zFract="0.2487142"/>
                     <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="5.89858"
                           xFract="0.78688006"
                           y3="3.41405"
                           yFract="0.7868799"
                           z3="7.63913"
                           zFract="0.3488466"/>
                     <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="2.27793"
                           xFract="0.13768398"
                           y3="2.76602"
                           yFract="0.63752012"
                           z3="5.3402"
                           zFract="0.24871418"/>
                     <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="2.16272"
                           xFract="0.28850972"
                           y3="1.25177"
                           yFract="0.28851149"
                           z3="7.28329"
                           zFract="0.34637942"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.0320"
                           xFract="0.13767083"
                           y3="0.59731"
                           yFract="0.1376697"
                           z3="5.1874"
                           zFract="0.24872725"/>
                     <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="3.41383"
                           xFract="0.29033193"
                           y3="3.41374"
                           yFract="0.78680845"
                           z3="7.48691"
                           zFract="0.34883953"/>
                     <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="7.10131"
                           xFract="0.94732621"
                           y3="4.11018"
                           yFract="0.94732592"
                           z3="8.64595"
                           zFract="0.39313016"/>
                  </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="4.77786"
                           xFract="0.63737379"
                           y3="2.76539"
                           yFract="0.63737491"
                           z3="5.52309"
                           zFract="0.25017247"/>
                     <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="4.66059"
                           xFract="0.78685787"
                           y3="1.25924"
                           yFract="0.2902332"
                           z3="7.48787"
                           zFract="0.34888706"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53356"
                           xFract="0.63763244"
                           y3="0.59715"
                           yFract="0.13763282"
                           z3="5.3403"
                           zFract="0.24871814"/>
                     <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="5.89885"
                           xFract="0.78691565"
                           y3="3.41421"
                           yFract="0.78691678"
                           z3="7.6402"
                           zFract="0.34889768"/>
                     <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="2.27795"
                           xFract="0.13763287"
                           y3="2.7665"
                           yFract="0.63763075"
                           z3="5.3403"
                           zFract="0.24871816"/>
                     <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="2.16277"
                           xFract="0.28851627"
                           y3="1.2518"
                           yFract="0.28851841"
                           z3="7.28243"
                           zFract="0.3463373"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03174"
                           xFract="0.13763608"
                           y3="0.59716"
                           yFract="0.13763513"
                           z3="5.18742"
                           zFract="0.24872926"/>
                     <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="3.41346"
                           xFract="0.29023387"
                           y3="3.41395"
                           yFract="0.78685685"
                           z3="7.48787"
                           zFract="0.34888706"/>
                     <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="7.10136"
                           xFract="0.94733276"
                           y3="4.11021"
                           yFract="0.94733283"
                           z3="8.64693"
                           zFract="0.39317772"/>
                  </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="4.7782"
                           xFract="0.63741993"
                           y3="2.76558"
                           yFract="0.6374187"
                           z3="5.52509"
                           zFract="0.25026861"/>
                     <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="4.66061"
                           xFract="0.78700768"
                           y3="1.25797"
                           yFract="0.28994048"
                           z3="7.49075"
                           zFract="0.34902956"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53486"
                           xFract="0.63796917"
                           y3="0.59648"
                           yFract="0.1374784"
                           z3="5.34061"
                           zFract="0.24873053"/>
                     <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="5.89967"
                           xFract="0.78702557"
                           y3="3.41468"
                           yFract="0.78702511"
                           z3="7.64339"
                           zFract="0.3490499"/>
                     <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="2.27802"
                           xFract="0.13747809"
                           y3="2.76797"
                           yFract="0.63796956"
                           z3="5.34061"
                           zFract="0.24873052"/>
                     <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="2.16292"
                           xFract="0.28853706"
                           y3="1.25188"
                           yFract="0.28853684"
                           z3="7.27985"
                           zFract="0.34621097"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03095"
                           xFract="0.13752987"
                           y3="0.59671"
                           yFract="0.13753141"
                           z3="5.18747"
                           zFract="0.24873483"/>
                     <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="3.41237"
                           xFract="0.28994141"
                           y3="3.4146"
                           yFract="0.78700667"
                           z3="7.49075"
                           zFract="0.34902956"/>
                     <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="7.1015"
                           xFract="0.94735155"
                           y3="4.11029"
                           yFract="0.94735127"
                           z3="8.64988"
                           zFract="0.39332095"/>
                  </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="4.77826"
                           xFract="0.63742733"
                           y3="2.76562"
                           yFract="0.63742792"
                           z3="5.5254"
                           zFract="0.25028347"/>
                     <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="4.66061"
                           xFract="0.78703064"
                           y3="1.25777"
                           yFract="0.28989439"
                           z3="7.49121"
                           zFract="0.34905233"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53507"
                           xFract="0.63802377"
                           y3="0.59637"
                           yFract="0.13745304"
                           z3="5.34066"
                           zFract="0.24873253"/>
                     <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="5.8998"
                           xFract="0.78704236"
                           y3="3.41476"
                           yFract="0.78704355"
                           z3="7.6439"
                           zFract="0.34907423"/>
                     <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="2.27803"
                           xFract="0.13745368"
                           y3="2.7682"
                           yFract="0.63802257"
                           z3="5.34066"
                           zFract="0.24873253"/>
                     <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="2.16295"
                           xFract="0.28854076"
                           y3="1.2519"
                           yFract="0.28854145"
                           z3="7.27945"
                           zFract="0.34619135"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03083"
                           xFract="0.13751507"
                           y3="0.59663"
                           yFract="0.13751297"
                           z3="5.18748"
                           zFract="0.24873581"/>
                     <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="3.4122"
                           xFract="0.28989595"
                           y3="3.4147"
                           yFract="0.78702972"
                           z3="7.49121"
                           zFract="0.34905232"/>
                     <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="7.10152"
                           xFract="0.9473544"
                           y3="4.1103"
                           yFract="0.94735357"
                           z3="8.65035"
                           zFract="0.39334378"/>
                  </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="4.77837"
                           xFract="0.63744242"
                           y3="2.76568"
                           yFract="0.63744175"
                           z3="5.52592"
                           zFract="0.25030838"/>
                     <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="4.66054"
                           xFract="0.78701665"
                           y3="1.25777"
                           yFract="0.28989439"
                           z3="7.49173"
                           zFract="0.34907788"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53525"
                           xFract="0.63805744"
                           y3="0.59639"
                           yFract="0.13745765"
                           z3="5.34064"
                           zFract="0.24873098"/>
                     <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="5.89988"
                           xFract="0.78705376"
                           y3="3.4148"
                           yFract="0.78705277"
                           z3="7.64439"
                           zFract="0.34909781"/>
                     <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="2.27814"
                           xFract="0.13745844"
                           y3="2.76835"
                           yFract="0.63805714"
                           z3="5.34064"
                           zFract="0.24873097"/>
                     <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="2.16304"
                           xFract="0.288553"
                           y3="1.25195"
                           yFract="0.28855298"
                           z3="7.28026"
                           zFract="0.34623047"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03075"
                           xFract="0.13750367"
                           y3="0.59659"
                           yFract="0.13750375"
                           z3="5.18744"
                           zFract="0.24873417"/>
                     <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="3.41216"
                           xFract="0.28989485"
                           y3="3.41464"
                           yFract="0.78701589"
                           z3="7.49173"
                           zFract="0.34907789"/>
                     <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="7.10154"
                           xFract="0.9473561"
                           y3="4.11032"
                           yFract="0.94735818"
                           z3="8.65204"
                           zFract="0.39342606"/>
                  </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.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.77868"
                           xFract="0.63748371"
                           y3="2.76586"
                           yFract="0.63748324"
                           z3="5.52735"
                           zFract="0.25037684"/>
                     <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="4.66033"
                           xFract="0.78697468"
                           y3="1.25777"
                           yFract="0.28989439"
                           z3="7.49316"
                           zFract="0.34914821"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53577"
                           xFract="0.63815563"
                           y3="0.59644"
                           yFract="0.13746918"
                           z3="5.34057"
                           zFract="0.24872593"/>
                     <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="5.90009"
                           xFract="0.78708195"
                           y3="3.41492"
                           yFract="0.78708042"
                           z3="7.64575"
                           zFract="0.34916326"/>
                     <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="2.27844"
                           xFract="0.13746903"
                           y3="2.76878"
                           yFract="0.63815625"
                           z3="5.34057"
                           zFract="0.24872592"/>
                     <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="2.16331"
                           xFract="0.28858859"
                           y3="1.25211"
                           yFract="0.28858986"
                           z3="7.2825"
                           zFract="0.34633857"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03052"
                           xFract="0.13747263"
                           y3="0.59646"
                           yFract="0.13747379"
                           z3="5.18733"
                           zFract="0.24872972"/>
                     <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="3.41206"
                           xFract="0.28989553"
                           y3="3.41446"
                           yFract="0.7869744"
                           z3="7.49316"
                           zFract="0.34914819"/>
                     <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="7.10162"
                           xFract="0.9473675"
                           y3="4.11036"
                           yFract="0.9473674"
                           z3="8.65669"
                           zFract="0.39365239"/>
                  </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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.77879"
                           xFract="0.63749881"
                           y3="2.76592"
                           yFract="0.63749707"
                           z3="5.52783"
                           zFract="0.25039981"/>
                     <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="4.66055"
                           xFract="0.78704046"
                           y3="1.25758"
                           yFract="0.2898506"
                           z3="7.49358"
                           zFract="0.34916835"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53523"
                           xFract="0.63800063"
                           y3="0.59685"
                           yFract="0.13756368"
                           z3="5.34132"
                           zFract="0.24876339"/>
                     <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="5.90037"
                           xFract="0.78711839"
                           y3="3.41509"
                           yFract="0.78711961"
                           z3="7.6459"
                           zFract="0.34916944"/>
                     <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="2.27853"
                           xFract="0.13756509"
                           y3="2.7681"
                           yFract="0.63799952"
                           z3="5.34132"
                           zFract="0.24876338"/>
                     <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="2.16311"
                           xFract="0.2885624"
                           y3="1.25199"
                           yFract="0.2885622"
                           z3="7.2833"
                           zFract="0.34637837"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03118"
                           xFract="0.13756091"
                           y3="0.59684"
                           yFract="0.13756137"
                           z3="5.18839"
                           zFract="0.24877876"/>
                     <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="3.4120"
                           xFract="0.28985024"
                           y3="3.41475"
                           yFract="0.78704124"
                           z3="7.49358"
                           zFract="0.34916834"/>
                     <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="7.10169"
                           xFract="0.9473769"
                           y3="4.1104"
                           yFract="0.94737662"
                           z3="8.6586"
                           zFract="0.39374521"/>
                  </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 -0.006 -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">-0.024 -0.027 -0.026 -0.020 -0.026 -0.028 -0.020 -0.026 -0.026 -0.028 -0.026 -0.022 -0.026 -0.028 -0.020 -0.026 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="17">0.622 0.706 0.666 0.503 0.725 0.714 0.504 0.675 0.725 0.714 0.666 0.684 0.725 0.714 0.503 0.666 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="17">0.593 0.671 0.634 0.477 0.693 0.680 0.478 0.643 0.693 0.680 0.634 0.655 0.693 0.680 0.477 0.634 -0.005</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.108</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.396</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.511</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.008</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-59.52287875</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-59.47949266</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-59.50841672</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-5.8004</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1181530E-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="4.77879"
                        xFract="0.63749881"
                        y3="2.76592"
                        yFract="0.63749707"
                        z3="5.52783"
                        zFract="0.25039981"/>
                  <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="4.66055"
                        xFract="0.78704046"
                        y3="1.25758"
                        yFract="0.2898506"
                        z3="7.49358"
                        zFract="0.34916835"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.53523"
                        xFract="0.63800063"
                        y3="0.59685"
                        yFract="0.13756368"
                        z3="5.34132"
                        zFract="0.24876339"/>
                  <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="5.90037"
                        xFract="0.78711839"
                        y3="3.41509"
                        yFract="0.78711961"
                        z3="7.6459"
                        zFract="0.34916944"/>
                  <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="2.27853"
                        xFract="0.13756509"
                        y3="2.7681"
                        yFract="0.63799952"
                        z3="5.34132"
                        zFract="0.24876338"/>
                  <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="2.16311"
                        xFract="0.2885624"
                        y3="1.25199"
                        yFract="0.2885622"
                        z3="7.2833"
                        zFract="0.34637837"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.03118"
                        xFract="0.13756091"
                        y3="0.59684"
                        yFract="0.13756137"
                        z3="5.18839"
                        zFract="0.24877876"/>
                  <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="3.4120"
                        xFract="0.28985024"
                        y3="3.41475"
                        yFract="0.78704124"
                        z3="7.49358"
                        zFract="0.34916834"/>
                  <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="7.10169"
                        xFract="0.9473769"
                        y3="4.1104"
                        yFract="0.94737662"
                        z3="8.6586"
                        zFract="0.39374521"/>
               </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>
