<?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">2025-04-22T12:01:37.000</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">161.9660</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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                           z3="1.3853"
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                           y3="0.5968"
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                           y3="3.41498"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                  </bondArray>
                  <formula concise="HNi16">
                     <atomArray count="1 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.7778"
                           xFract="0.6373664"
                           y3="2.76535"
                           yFract="0.63736569"
                           z3="5.51961"
                           zFract="0.2500031"/>
                     <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="4.66074"
                           xFract="0.78698314"
                           y3="1.25841"
                           yFract="0.2900419"
                           z3="7.48547"
                           zFract="0.34877106"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53351"
                           xFract="0.63765344"
                           y3="0.59688"
                           yFract="0.13757059"
                           z3="5.33951"
                           zFract="0.24868025"/>
                     <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="5.89956"
                           xFract="0.78701047"
                           y3="3.41462"
                           yFract="0.78701128"
                           z3="7.63731"
                           zFract="0.34875399"/>
                     <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="0.13757143"
                           y3="2.7666"
                           yFract="0.6376538"
                           z3="5.33951"
                           zFract="0.24868023"/>
                     <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="2.16231"
                           xFract="0.28845533"
                           y3="1.25153"
                           yFract="0.28845618"
                           z3="7.28668"
                           zFract="0.34654629"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03138"
                           xFract="0.1375871"
                           y3="0.59696"
                           yFract="0.13758903"
                           z3="5.18678"
                           zFract="0.24869948"/>
                     <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="3.41281"
                           xFract="0.29004082"
                           y3="3.4145"
                           yFract="0.78698362"
                           z3="7.48547"
                           zFract="0.34877107"/>
                     <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="8.6434"
                           zFract="0.39300594"/>
                  </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="4.77772"
                           xFract="0.637355"
                           y3="2.76531"
                           yFract="0.63735647"
                           z3="5.52212"
                           zFract="0.25012574"/>
                     <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="4.66058"
                           xFract="0.78681569"
                           y3="1.25959"
                           yFract="0.29031387"
                           z3="7.4872"
                           zFract="0.34885383"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53326"
                           xFract="0.63756904"
                           y3="0.59718"
                           yFract="0.13763974"
                           z3="5.34007"
                           zFract="0.24870777"/>
                     <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="5.89852"
                           xFract="0.78687266"
                           y3="3.41401"
                           yFract="0.78687068"
                           z3="7.63913"
                           zFract="0.34884685"/>
                     <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="2.27783"
                           xFract="0.13763989"
                           y3="2.76623"
                           yFract="0.63756852"
                           z3="5.34007"
                           zFract="0.24870777"/>
                     <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="2.16265"
                           xFract="0.28850032"
                           y3="1.25173"
                           yFract="0.28850227"
                           z3="7.2828"
                           zFract="0.34635582"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03178"
                           xFract="0.13764178"
                           y3="0.59718"
                           yFract="0.13763974"
                           z3="5.18734"
                           zFract="0.2487252"/>
                     <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="3.41376"
                           xFract="0.29031449"
                           y3="3.41377"
                           yFract="0.78681537"
                           z3="7.4872"
                           zFract="0.34885382"/>
                     <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="7.10128"
                           xFract="0.94732136"
                           y3="4.11017"
                           yFract="0.94732361"
                           z3="8.64542"
                           zFract="0.39310443"/>
                  </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="4.77757"
                           xFract="0.63733535"
                           y3="2.76522"
                           yFract="0.63733573"
                           z3="5.52714"
                           zFract="0.25037102"/>
                     <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="4.66025"
                           xFract="0.78647879"
                           y3="1.26195"
                           yFract="0.29085781"
                           z3="7.49066"
                           zFract="0.34901938"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53275"
                           xFract="0.63739937"
                           y3="0.59777"
                           yFract="0.13777572"
                           z3="5.34119"
                           zFract="0.24876286"/>
                     <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="5.89643"
                           xFract="0.78659274"
                           y3="3.41281"
                           yFract="0.7865941"
                           z3="7.64276"
                           zFract="0.34903209"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.52698"
                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.27808"
                           xFract="0.13777481"
                           y3="2.76549"
                           yFract="0.63739796"
                           z3="5.34119"
                           zFract="0.2487629"/>
                     <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="2.16334"
                           xFract="0.28859344"
                           y3="1.25212"
                           yFract="0.28859216"
                           z3="7.27505"
                           zFract="0.34597535"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03257"
                           xFract="0.13774685"
                           y3="0.59764"
                           yFract="0.13774576"
                           z3="5.18845"
                           zFract="0.24877616"/>
                     <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="3.41564"
                           xFract="0.29085784"
                           y3="3.41231"
                           yFract="0.78647886"
                           z3="7.49066"
                           zFract="0.34901938"/>
                     <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="7.10128"
                           xFract="0.94732251"
                           y3="4.11016"
                           yFract="0.94732131"
                           z3="8.64947"
                           zFract="0.39330185"/>
                  </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="4.77767"
                           xFract="0.6373496"
                           y3="2.76527"
                           yFract="0.63734725"
                           z3="5.52401"
                           zFract="0.25021808"/>
                     <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="4.66045"
                           xFract="0.78668753"
                           y3="1.26048"
                           yFract="0.290519"
                           z3="7.48851"
                           zFract="0.34891653"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53306"
                           xFract="0.63750381"
                           y3="0.5974"
                           yFract="0.13769044"
                           z3="5.3405"
                           zFract="0.24872894"/>
                     <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="5.89773"
                           xFract="0.78676644"
                           y3="3.41356"
                           yFract="0.78676697"
                           z3="7.6405"
                           zFract="0.34891676"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.52698"
                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.27792"
                           xFract="0.13769002"
                           y3="2.76595"
                           yFract="0.63750398"
                           z3="5.3405"
                           zFract="0.24872895"/>
                     <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="2.16291"
                           xFract="0.28853506"
                           y3="1.25188"
                           yFract="0.28853684"
                           z3="7.27988"
                           zFract="0.34621246"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03208"
                           xFract="0.13768107"
                           y3="0.59736"
                           yFract="0.13768122"
                           z3="5.18776"
                           zFract="0.24874447"/>
                     <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="3.41447"
                           xFract="0.29051954"
                           y3="3.41322"
                           yFract="0.7866886"
                           z3="7.48851"
                           zFract="0.3489165"/>
                     <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="7.10128"
                           xFract="0.94732136"
                           y3="4.11017"
                           yFract="0.94732361"
                           z3="8.64695"
                           zFract="0.393179"/>
                  </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="4.77782"
                           xFract="0.6373681"
                           y3="2.76537"
                           yFract="0.6373703"
                           z3="5.52494"
                           zFract="0.25026279"/>
                     <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="4.66037"
                           xFract="0.78674961"
                           y3="1.2598"
                           yFract="0.29036227"
                           z3="7.48999"
                           zFract="0.34899008"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53376"
                           xFract="0.63768618"
                           y3="0.59703"
                           yFract="0.13760516"
                           z3="5.34057"
                           zFract="0.24873091"/>
                     <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="5.89824"
                           xFract="0.78683507"
                           y3="3.41385"
                           yFract="0.78683381"
                           z3="7.64211"
                           zFract="0.34899321"/>
                     <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="2.27794"
                           xFract="0.13760332"
                           y3="2.76674"
                           yFract="0.63768606"
                           z3="5.34057"
                           zFract="0.24873094"/>
                     <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="2.16305"
                           xFract="0.28855385"
                           y3="1.25196"
                           yFract="0.28855528"
                           z3="7.27861"
                           zFract="0.34615"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03156"
                           xFract="0.13761159"
                           y3="0.59706"
                           yFract="0.13761208"
                           z3="5.18775"
                           zFract="0.24874605"/>
                     <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="0.29036178"
                           y3="3.41348"
                           yFract="0.78674853"
                           z3="7.48999"
                           zFract="0.3489901"/>
                     <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="8.64835"
                           zFract="0.39324709"/>
                  </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="4.77824"
                           xFract="0.63742448"
                           y3="2.76561"
                           yFract="0.63742562"
                           z3="5.52741"
                           zFract="0.25038151"/>
                     <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="4.66013"
                           xFract="0.7869106"
                           y3="1.25798"
                           yFract="0.28994279"
                           z3="7.49394"
                           zFract="0.34918646"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53559"
                           xFract="0.63816558"
                           y3="0.59604"
                           yFract="0.13737699"
                           z3="5.34077"
                           zFract="0.24873691"/>
                     <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="5.89958"
                           xFract="0.78701332"
                           y3="3.41463"
                           yFract="0.78701358"
                           z3="7.64641"
                           zFract="0.34919745"/>
                     <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="2.2780"
                           xFract="0.1373765"
                           y3="2.76882"
                           yFract="0.63816547"
                           z3="5.34077"
                           zFract="0.24873691"/>
                     <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="2.16343"
                           xFract="0.28860454"
                           y3="1.25218"
                           yFract="0.28860599"
                           z3="7.27521"
                           zFract="0.34598277"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03021"
                           xFract="0.13743249"
                           y3="0.59627"
                           yFract="0.13743"
                           z3="5.18775"
                           zFract="0.24875144"/>
                     <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="3.41214"
                           xFract="0.28994366"
                           y3="3.41418"
                           yFract="0.78690987"
                           z3="7.49394"
                           zFract="0.34918646"/>
                     <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="7.10141"
                           xFract="0.94733931"
                           y3="4.11024"
                           yFract="0.94733974"
                           z3="8.65208"
                           zFract="0.39342853"/>
                  </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="4.77832"
                           xFract="0.63743588"
                           y3="2.76565"
                           yFract="0.63743484"
                           z3="5.52851"
                           zFract="0.25043482"/>
                     <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="4.66019"
                           xFract="0.78692489"
                           y3="1.25796"
                           yFract="0.28993818"
                           z3="7.49474"
                           zFract="0.34922531"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53594"
                           xFract="0.63823897"
                           y3="0.59601"
                           yFract="0.13737007"
                           z3="5.34074"
                           zFract="0.24873445"/>
                     <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="5.89954"
                           xFract="0.78700762"
                           y3="3.41461"
                           yFract="0.78700897"
                           z3="7.64701"
                           zFract="0.34922685"/>
                     <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="2.27815"
                           xFract="0.13736974"
                           y3="2.76914"
                           yFract="0.63823922"
                           z3="5.34074"
                           zFract="0.24873445"/>
                     <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="2.16339"
                           xFract="0.28859884"
                           y3="1.25216"
                           yFract="0.28860138"
                           z3="7.27608"
                           zFract="0.34602533"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03005"
                           xFract="0.13741085"
                           y3="0.59618"
                           yFract="0.13740925"
                           z3="5.1878"
                           zFract="0.24875451"/>
                     <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="3.41215"
                           xFract="0.28993877"
                           y3="3.41424"
                           yFract="0.78692369"
                           z3="7.49474"
                           zFract="0.34922532"/>
                     <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="7.10141"
                           xFract="0.94733931"
                           y3="4.11024"
                           yFract="0.94733974"
                           z3="8.65468"
                           zFract="0.39355526"/>
                  </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="4.77851"
                           xFract="0.63746122"
                           y3="2.76576"
                           yFract="0.63746019"
                           z3="5.53139"
                           zFract="0.25057444"/>
                     <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="4.66034"
                           xFract="0.78696176"
                           y3="1.2579"
                           yFract="0.28992435"
                           z3="7.49681"
                           zFract="0.34932586"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53684"
                           xFract="0.63842917"
                           y3="0.59592"
                           yFract="0.13734933"
                           z3="5.34068"
                           zFract="0.248729"/>
                     <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="5.89945"
                           xFract="0.78699652"
                           y3="3.41455"
                           yFract="0.78699514"
                           z3="7.64856"
                           zFract="0.34930277"/>
                     <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="2.27852"
                           xFract="0.13734954"
                           y3="2.76996"
                           yFract="0.63842822"
                           z3="5.34068"
                           zFract="0.24872901"/>
                     <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="2.1633"
                           xFract="0.28858774"
                           y3="1.2521"
                           yFract="0.28858755"
                           z3="7.27835"
                           zFract="0.34613634"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.02964"
                           xFract="0.13735531"
                           y3="0.59595"
                           yFract="0.13735624"
                           z3="5.18794"
                           zFract="0.24876296"/>
                     <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="3.41217"
                           xFract="0.2899244"
                           y3="3.4144"
                           yFract="0.78696057"
                           z3="7.49681"
                           zFract="0.34932587"/>
                     <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="7.10142"
                           xFract="0.94734016"
                           y3="4.11025"
                           yFract="0.94734205"
                           z3="8.66149"
                           zFract="0.39388713"/>
                  </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="4.77845"
                           xFract="0.63745267"
                           y3="2.76573"
                           yFract="0.63745328"
                           z3="5.53215"
                           zFract="0.25061171"/>
                     <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="4.66036"
                           xFract="0.78702316"
                           y3="1.2574"
                           yFract="0.28980911"
                           z3="7.4976"
                           zFract="0.34936517"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53593"
                           xFract="0.6381612"
                           y3="0.59667"
                           yFract="0.13752219"
                           z3="5.3417"
                           zFract="0.24878013"/>
                     <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="5.90022"
                           xFract="0.78709875"
                           y3="3.4150"
                           yFract="0.78709886"
                           z3="7.64902"
                           zFract="0.34932212"/>
                     <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="2.27872"
                           xFract="0.13752155"
                           y3="2.76881"
                           yFract="0.63816316"
                           z3="5.3417"
                           zFract="0.24878011"/>
                     <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="2.16338"
                           xFract="0.28859799"
                           y3="1.25215"
                           yFract="0.28859907"
                           z3="7.27958"
                           zFract="0.34619597"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03082"
                           xFract="0.13751307"
                           y3="0.59663"
                           yFract="0.13751297"
                           z3="5.18911"
                           zFract="0.24881529"/>
                     <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="3.41175"
                           xFract="0.28980946"
                           y3="3.41467"
                           yFract="0.7870228"
                           z3="7.4976"
                           zFract="0.34936517"/>
                     <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="7.10137"
                           xFract="0.94733361"
                           y3="4.11022"
                           yFract="0.94733513"
                           z3="8.66455"
                           zFract="0.39403648"/>
                  </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 -0.007 -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">-0.023 -0.027 -0.025 -0.020 -0.026 -0.027 -0.020 -0.026 -0.026 -0.027 -0.025 -0.022 -0.026 -0.027 -0.020 -0.025 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="17">0.617 0.701 0.648 0.487 0.720 0.709 0.488 0.655 0.720 0.709 0.649 0.667 0.720 0.709 0.487 0.649 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="17">0.589 0.666 0.617 0.461 0.688 0.675 0.462 0.623 0.688 0.675 0.617 0.638 0.688 0.675 0.461 0.617 -0.005</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.107</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.393</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.335</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">9.835</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-61.22440023</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-61.18172995</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-61.21017681</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-4.5507</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2282016E-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="4.77845"
                        xFract="0.63745267"
                        y3="2.76573"
                        yFract="0.63745328"
                        z3="5.53215"
                        zFract="0.25061171"/>
                  <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="4.66036"
                        xFract="0.78702316"
                        y3="1.2574"
                        yFract="0.28980911"
                        z3="7.4976"
                        zFract="0.34936517"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.53593"
                        xFract="0.6381612"
                        y3="0.59667"
                        yFract="0.13752219"
                        z3="5.3417"
                        zFract="0.24878013"/>
                  <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="5.90022"
                        xFract="0.78709875"
                        y3="3.4150"
                        yFract="0.78709886"
                        z3="7.64902"
                        zFract="0.34932212"/>
                  <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="2.27872"
                        xFract="0.13752155"
                        y3="2.76881"
                        yFract="0.63816316"
                        z3="5.3417"
                        zFract="0.24878011"/>
                  <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="2.16338"
                        xFract="0.28859799"
                        y3="1.25215"
                        yFract="0.28859907"
                        z3="7.27958"
                        zFract="0.34619597"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.03082"
                        xFract="0.13751307"
                        y3="0.59663"
                        yFract="0.13751297"
                        z3="5.18911"
                        zFract="0.24881529"/>
                  <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="3.41175"
                        xFract="0.28980946"
                        y3="3.41467"
                        yFract="0.7870228"
                        z3="7.4976"
                        zFract="0.34936517"/>
                  <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="7.10137"
                        xFract="0.94733361"
                        y3="4.11022"
                        yFract="0.94733513"
                        z3="8.66455"
                        zFract="0.39403648"/>
               </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>
