<?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">2025-04-24T11:31:28.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.03600892"
                        xFract="0.13836915"
                        y3="0.59820599"
                        yFract="0.13787621"
                        z3="5.19106792"
                        zFract="0.24889252"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28177738"
                        xFract="0.13831296"
                        y3="2.76723881"
                        yFract="0.63780103"
                        z3="5.34392862"
                        zFract="0.24888233"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.53785298"
                        xFract="0.63838938"
                        y3="0.59802989"
                        yFract="0.13783562"
                        z3="5.34422133"
                        zFract="0.24889494"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78378238"
                        xFract="0.63833087"
                        y3="2.76736307"
                        yFract="0.63782967"
                        z3="5.49720552"
                        zFract="0.24888977"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.17218741"
                        xFract="0.29017789"
                        y3="1.25372029"
                        yFract="0.288961"
                        z3="7.44477756"
                        zFract="0.35421881"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.41867493"
                        xFract="0.29027112"
                        y3="3.42270334"
                        yFract="0.78887435"
                        z3="7.59678987"
                        zFract="0.35416521"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.67430944"
                        xFract="0.79028026"
                        y3="1.25331263"
                        yFract="0.28886704"
                        z3="7.59703294"
                        zFract="0.35417703"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.92038941"
                        xFract="0.79023891"
                        y3="3.42275844"
                        yFract="0.78888705"
                        z3="7.7510572"
                        zFract="0.35422191"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.37103128"
                        xFract="0.45023203"
                        y3="1.94650006"
                        yFract="0.44863484"
                        z3="8.42988614"
                        zFract="0.39746151"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.61587542"
                        xFract="0.4500289"
                        y3="4.11520374"
                        yFract="0.9484838"
                        z3="8.58229927"
                        zFract="0.39743283"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.87243865"
                        xFract="0.95032251"
                        y3="1.94495191"
                        yFract="0.44827802"
                        z3="8.5826253"
                        zFract="0.39744741"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.37135663"
                        xFract="0.61635676"
                        y3="0.50011049"
                        yFract="0.11526688"
                        z3="8.37824966"
                        zFract="0.39744088"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.86793238"
                        xFract="0.11645161"
                        y3="0.49653356"
                        yFract="0.11444246"
                        z3="8.22557935"
                        zFract="0.3974732"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.11552577"
                        xFract="0.11650537"
                        y3="2.66778541"
                        yFract="0.61487873"
                        z3="8.37818226"
                        zFract="0.39744117"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.618578"
                        xFract="0.61673682"
                        y3="2.66787267"
                        yFract="0.61489884"
                        z3="8.5317152"
                        zFract="0.39745803"/>
                  <atom elementType="H"
                        id="a24"
                        x3="7.11845229"
                        xFract="0.95015591"
                        y3="4.11537321"
                        yFract="0.94852286"
                        z3="8.73485098"
                        zFract="0.39740314"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="H8Ni16">
                  <atomArray count="8 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.03600891"
                        xFract="0.13836914"
                        y3="0.59820601"
                        yFract="0.13787621"
                        z3="5.19106781"
                        zFract="0.24889252"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28177737"
                        xFract="0.13831296"
                        y3="2.76723879"
                        yFract="0.63780103"
                        z3="5.34392864"
                        zFract="0.24888233"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.53785296"
                        xFract="0.63838938"
                        y3="0.59802989"
                        yFract="0.13783562"
                        z3="5.34422139"
                        zFract="0.24889494"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.7837824"
                        xFract="0.63833087"
                        y3="2.76736307"
                        yFract="0.63782967"
                        z3="5.49720544"
                        zFract="0.24888977"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.17218744"
                        xFract="0.2901779"
                        y3="1.25372031"
                        yFract="0.288961"
                        z3="7.44477762"
                        zFract="0.35421881"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.41867493"
                        xFract="0.29027112"
                        y3="3.42270335"
                        yFract="0.78887435"
                        z3="7.59678987"
                        zFract="0.35416521"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.67430943"
                        xFract="0.79028026"
                        y3="1.25331261"
                        yFract="0.28886704"
                        z3="7.59703302"
                        zFract="0.35417703"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.92038941"
                        xFract="0.79023891"
                        y3="3.42275844"
                        yFract="0.78888705"
                        z3="7.75105718"
                        zFract="0.35422191"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.37103128"
                        xFract="0.45023203"
                        y3="1.94650007"
                        yFract="0.44863484"
                        z3="8.42988616"
                        zFract="0.39746151"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.61587541"
                        xFract="0.4500289"
                        y3="4.11520375"
                        yFract="0.9484838"
                        z3="8.58229929"
                        zFract="0.39743283"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.87243864"
                        xFract="0.95032251"
                        y3="1.94495191"
                        yFract="0.44827802"
                        z3="8.58262528"
                        zFract="0.39744741"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.37135662"
                        xFract="0.61635676"
                        y3="0.50011048"
                        yFract="0.11526688"
                        z3="8.37824974"
                        zFract="0.39744088"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.86793238"
                        xFract="0.11645161"
                        y3="0.49653357"
                        yFract="0.11444246"
                        z3="8.22557931"
                        zFract="0.3974732"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.11552576"
                        xFract="0.11650537"
                        y3="2.66778542"
                        yFract="0.61487873"
                        z3="8.3781823"
                        zFract="0.39744117"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.618578"
                        xFract="0.61673682"
                        y3="2.66787268"
                        yFract="0.61489884"
                        z3="8.53171516"
                        zFract="0.39745803"/>
                  <atom elementType="H"
                        id="a24"
                        x3="7.11845228"
                        xFract="0.95015591"
                        y3="4.11537321"
                        yFract="0.94852286"
                        z3="8.73485104"
                        zFract="0.39740314"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="H8Ni16">
                  <atomArray count="8 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">168.6720</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 8</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <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>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03601"
                           xFract="0.13836891"
                           y3="0.59821"
                           yFract="0.13787713"
                           z3="5.19107"
                           zFract="0.24889261"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28178"
                           xFract="0.13831335"
                           y3="2.76724"
                           yFract="0.6378013"
                           z3="5.34393"
                           zFract="0.24888239"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53785"
                           xFract="0.63838877"
                           y3="0.59803"
                           yFract="0.13783565"
                           z3="5.34422"
                           zFract="0.24889488"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78378"
                           xFract="0.63833075"
                           y3="2.76736"
                           yFract="0.63782896"
                           z3="5.49721"
                           zFract="0.24889"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17219"
                           xFract="0.29017844"
                           y3="1.25372"
                           yFract="0.28896093"
                           z3="7.44478"
                           zFract="0.35421892"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41867"
                           xFract="0.29027052"
                           y3="3.4227"
                           yFract="0.78887358"
                           z3="7.59679"
                           zFract="0.35416524"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67431"
                           xFract="0.79028067"
                           y3="1.25331"
                           yFract="0.28886643"
                           z3="7.59703"
                           zFract="0.35417689"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92039"
                           xFract="0.79023885"
                           y3="3.42276"
                           yFract="0.78888741"
                           z3="7.75106"
                           zFract="0.35422204"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.37103"
                           xFract="0.45023178"
                           y3="1.9465"
                           yFract="0.44863483"
                           z3="8.42989"
                           zFract="0.3974617"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.61588"
                           xFract="0.45003024"
                           y3="4.1152"
                           yFract="0.94848294"
                           z3="8.5823"
                           zFract="0.39743286"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.87244"
                           xFract="0.950323"
                           y3="1.94495"
                           yFract="0.44827758"
                           z3="8.58263"
                           zFract="0.39744764"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37136"
                           xFract="0.61635749"
                           y3="0.50011"
                           yFract="0.11526677"
                           z3="8.37825"
                           zFract="0.39744089"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.86793"
                           xFract="0.11645154"
                           y3="0.49653"
                           yFract="0.11444164"
                           z3="8.22558"
                           zFract="0.39747324"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.11553"
                           xFract="0.11650569"
                           y3="2.66779"
                           yFract="0.61487979"
                           z3="8.37818"
                           zFract="0.39744104"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.61858"
                           xFract="0.61673753"
                           y3="2.66787"
                           yFract="0.61489823"
                           z3="8.53172"
                           zFract="0.39745826"/>
                     <atom elementType="H"
                           id="a24"
                           x3="7.11845"
                           xFract="0.95015582"
                           y3="4.11537"
                           yFract="0.94852212"
                           z3="8.73485"
                           zFract="0.3974031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                  </bondArray>
                  <formula concise="H8Ni16">
                     <atomArray count="8 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03602"
                           xFract="0.1383732"
                           y3="0.59819"
                           yFract="0.13787252"
                           z3="5.19116"
                           zFract="0.248897"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28181"
                           xFract="0.13831705"
                           y3="2.76726"
                           yFract="0.63780591"
                           z3="5.34405"
                           zFract="0.24888811"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53785"
                           xFract="0.63838877"
                           y3="0.59803"
                           yFract="0.13783565"
                           z3="5.34433"
                           zFract="0.24890025"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.7838"
                           xFract="0.63833245"
                           y3="2.76738"
                           yFract="0.63783357"
                           z3="5.4973"
                           zFract="0.24889429"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17215"
                           xFract="0.29017963"
                           y3="1.25364"
                           yFract="0.28894249"
                           z3="7.44509"
                           zFract="0.35423429"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41864"
                           xFract="0.29026912"
                           y3="3.42266"
                           yFract="0.78886436"
                           z3="7.59711"
                           zFract="0.35418099"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67424"
                           xFract="0.79026783"
                           y3="1.2533"
                           yFract="0.28886413"
                           z3="7.59735"
                           zFract="0.35419271"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92031"
                           xFract="0.79022516"
                           y3="3.42274"
                           yFract="0.7888828"
                           z3="7.75134"
                           zFract="0.35423596"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.37103"
                           xFract="0.45023063"
                           y3="1.94651"
                           yFract="0.44863713"
                           z3="8.42968"
                           zFract="0.39745145"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.61591"
                           xFract="0.45003394"
                           y3="4.11522"
                           yFract="0.94848755"
                           z3="8.58211"
                           zFract="0.39742347"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.87244"
                           xFract="0.95031956"
                           y3="1.94498"
                           yFract="0.44828449"
                           z3="8.58244"
                           zFract="0.39743833"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37135"
                           xFract="0.61635779"
                           y3="0.50009"
                           yFract="0.11526216"
                           z3="8.37816"
                           zFract="0.39743657"/>
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                           id="a21"
                           x3="0.86797"
                           xFract="0.11645265"
                           y3="0.49659"
                           yFract="0.11445547"
                           z3="8.22548"
                           zFract="0.39746815"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.11553"
                           xFract="0.11650454"
                           y3="2.6678"
                           yFract="0.61488209"
                           z3="8.3781"
                           zFract="0.39743712"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.61856"
                           xFract="0.61673123"
                           y3="2.66789"
                           yFract="0.61490284"
                           z3="8.53161"
                           zFract="0.39745293"/>
                     <atom elementType="H"
                           id="a24"
                           x3="7.11846"
                           xFract="0.95015667"
                           y3="4.11538"
                           yFract="0.94852443"
                           z3="8.73468"
                           zFract="0.39739477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                  </bondArray>
                  <formula concise="H8Ni16">
                     <atomArray count="8 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03606"
                           xFract="0.13838693"
                           y3="0.59814"
                           yFract="0.137861"
                           z3="5.19144"
                           zFract="0.24891062"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.2819"
                           xFract="0.13832814"
                           y3="2.76732"
                           yFract="0.63781974"
                           z3="5.34441"
                           zFract="0.24890529"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53785"
                           xFract="0.63838877"
                           y3="0.59803"
                           yFract="0.13783565"
                           z3="5.34465"
                           zFract="0.24891584"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78385"
                           xFract="0.63833785"
                           y3="2.76742"
                           yFract="0.63784279"
                           z3="5.4976"
                           zFract="0.2489087"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17204"
                           xFract="0.29018406"
                           y3="1.25341"
                           yFract="0.28888948"
                           z3="7.44602"
                           zFract="0.35428034"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41854"
                           xFract="0.29026291"
                           y3="3.42254"
                           yFract="0.7888367"
                           z3="7.59806"
                           zFract="0.3542278"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67401"
                           xFract="0.79022531"
                           y3="1.25327"
                           yFract="0.28885722"
                           z3="7.59829"
                           zFract="0.35423927"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.92006"
                           xFract="0.79018093"
                           y3="3.42269"
                           yFract="0.78887127"
                           z3="7.75219"
                           zFract="0.35427822"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.37104"
                           xFract="0.45022919"
                           y3="1.94654"
                           yFract="0.44864405"
                           z3="8.42905"
                           zFract="0.39742066"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.61601"
                           xFract="0.45004704"
                           y3="4.11528"
                           yFract="0.94850138"
                           z3="8.58155"
                           zFract="0.39739578"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.87246"
                           xFract="0.95031207"
                           y3="1.94508"
                           yFract="0.44830754"
                           z3="8.5819"
                           zFract="0.39741177"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37134"
                           xFract="0.61636383"
                           y3="0.50002"
                           yFract="0.11524602"
                           z3="8.3779"
                           zFract="0.39742404"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.8681"
                           xFract="0.11645796"
                           y3="0.49677"
                           yFract="0.11449696"
                           z3="8.22516"
                           zFract="0.39745185"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.11556"
                           xFract="0.11650594"
                           y3="2.66784"
                           yFract="0.61489131"
                           z3="8.37787"
                           zFract="0.39742575"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.6185"
                           xFract="0.6167135"
                           y3="2.66794"
                           yFract="0.61491436"
                           z3="8.53129"
                           zFract="0.39743742"/>
                     <atom elementType="H"
                           id="a24"
                           x3="7.11847"
                           xFract="0.95015522"
                           y3="4.11541"
                           yFract="0.94853134"
                           z3="8.73415"
                           zFract="0.39736886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                  </bondArray>
                  <formula concise="H8Ni16">
                     <atomArray count="8 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03612"
                           xFract="0.13841155"
                           y3="0.59803"
                           yFract="0.13783565"
                           z3="5.19199"
                           zFract="0.24893744"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28208"
                           xFract="0.13835034"
                           y3="2.76744"
                           yFract="0.6378474"
                           z3="5.34514"
                           zFract="0.24894012"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53786"
                           xFract="0.63839077"
                           y3="0.59803"
                           yFract="0.13783565"
                           z3="5.34529"
                           zFract="0.24894701"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78396"
                           xFract="0.63835065"
                           y3="2.7675"
                           yFract="0.63786123"
                           z3="5.4982"
                           zFract="0.24893748"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17181"
                           xFract="0.29018975"
                           y3="1.25296"
                           yFract="0.28878577"
                           z3="7.44787"
                           zFract="0.35437198"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41833"
                           xFract="0.29024849"
                           y3="3.4223"
                           yFract="0.78878139"
                           z3="7.59998"
                           zFract="0.35432242"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67357"
                           xFract="0.79014426"
                           y3="1.25321"
                           yFract="0.28884339"
                           z3="7.60017"
                           zFract="0.35433231"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91956"
                           xFract="0.79009249"
                           y3="3.42259"
                           yFract="0.78884823"
                           z3="7.75388"
                           zFract="0.35436226"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.37105"
                           xFract="0.4502243"
                           y3="1.9466"
                           yFract="0.44865788"
                           z3="8.42781"
                           zFract="0.39736009"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.61621"
                           xFract="0.45007209"
                           y3="4.11541"
                           yFract="0.94853134"
                           z3="8.58042"
                           zFract="0.39733988"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.87249"
                           xFract="0.95029511"
                           y3="1.94528"
                           yFract="0.44835364"
                           z3="8.5808"
                           zFract="0.39735772"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3713"
                           xFract="0.61637076"
                           y3="0.49989"
                           yFract="0.11521606"
                           z3="8.37738"
                           zFract="0.39739904"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.86835"
                           xFract="0.11646774"
                           y3="0.49712"
                           yFract="0.11457762"
                           z3="8.22454"
                           zFract="0.39742028"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.11562"
                           xFract="0.1165076"
                           y3="2.66793"
                           yFract="0.61491205"
                           z3="8.37739"
                           zFract="0.39740202"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.61838"
                           xFract="0.61667919"
                           y3="2.66803"
                           yFract="0.6149351"
                           z3="8.53066"
                           zFract="0.39740692"/>
                     <atom elementType="H"
                           id="a24"
                           x3="7.11849"
                           xFract="0.95015119"
                           y3="4.11548"
                           yFract="0.94854747"
                           z3="8.73309"
                           zFract="0.39731701"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                  </bondArray>
                  <formula concise="H8Ni16">
                     <atomArray count="8 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03614"
                           xFract="0.1384167"
                           y3="0.59802"
                           yFract="0.13783334"
                           z3="5.19208"
                           zFract="0.24894178"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28211"
                           xFract="0.13835404"
                           y3="2.76746"
                           yFract="0.63785201"
                           z3="5.34525"
                           zFract="0.24894536"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53786"
                           xFract="0.63839077"
                           y3="0.59803"
                           yFract="0.13783565"
                           z3="5.34539"
                           zFract="0.24895188"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78398"
                           xFract="0.6383535"
                           y3="2.76751"
                           yFract="0.63786353"
                           z3="5.49829"
                           zFract="0.24894178"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17178"
                           xFract="0.29019179"
                           y3="1.25289"
                           yFract="0.28876963"
                           z3="7.44815"
                           zFract="0.35438583"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.4183"
                           xFract="0.29024709"
                           y3="3.42226"
                           yFract="0.78877217"
                           z3="7.60027"
                           zFract="0.35433672"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.6735"
                           xFract="0.79013027"
                           y3="1.25321"
                           yFract="0.28884339"
                           z3="7.60046"
                           zFract="0.35434666"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91948"
                           xFract="0.79007765"
                           y3="3.42258"
                           yFract="0.78884592"
                           z3="7.75414"
                           zFract="0.35437519"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.37105"
                           xFract="0.4502243"
                           y3="1.9466"
                           yFract="0.44865788"
                           z3="8.42762"
                           zFract="0.39735083"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.61624"
                           xFract="0.45007579"
                           y3="4.11543"
                           yFract="0.94853595"
                           z3="8.58025"
                           zFract="0.39733147"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.8725"
                           xFract="0.95029366"
                           y3="1.94531"
                           yFract="0.44836055"
                           z3="8.58064"
                           zFract="0.39734984"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3713"
                           xFract="0.61637305"
                           y3="0.49987"
                           yFract="0.11521145"
                           z3="8.3773"
                           zFract="0.39739518"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.86838"
                           xFract="0.116468"
                           y3="0.49717"
                           yFract="0.11458915"
                           z3="8.22444"
                           zFract="0.39741523"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.11563"
                           xFract="0.11650845"
                           y3="2.66794"
                           yFract="0.61491436"
                           z3="8.37732"
                           zFract="0.39739857"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.61836"
                           xFract="0.61667404"
                           y3="2.66804"
                           yFract="0.61493741"
                           z3="8.53057"
                           zFract="0.39740257"/>
                     <atom elementType="H"
                           id="a24"
                           x3="7.11849"
                           xFract="0.95015004"
                           y3="4.11549"
                           yFract="0.94854978"
                           z3="8.73294"
                           zFract="0.39730968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                  </bondArray>
                  <formula concise="H8Ni16">
                     <atomArray count="8 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03614"
                           xFract="0.13841211"
                           y3="0.59806"
                           yFract="0.13784256"
                           z3="5.19241"
                           zFract="0.24895779"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28216"
                           xFract="0.13836518"
                           y3="2.76745"
                           yFract="0.63784971"
                           z3="5.3456"
                           zFract="0.24896229"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53789"
                           xFract="0.63839447"
                           y3="0.59805"
                           yFract="0.13784026"
                           z3="5.3457"
                           zFract="0.24896687"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78405"
                           xFract="0.63837093"
                           y3="2.76748"
                           yFract="0.63785662"
                           z3="5.49859"
                           zFract="0.24895625"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.17159"
                           xFract="0.29015038"
                           y3="1.25292"
                           yFract="0.28877655"
                           z3="7.44812"
                           zFract="0.35438489"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41803"
                           xFract="0.29019543"
                           y3="3.42224"
                           yFract="0.78876756"
                           z3="7.6003"
                           zFract="0.35433902"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67351"
                           xFract="0.7901449"
                           y3="1.2531"
                           yFract="0.28881803"
                           z3="7.6005"
                           zFract="0.35434877"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91959"
                           xFract="0.79012145"
                           y3="3.42239"
                           yFract="0.78880213"
                           z3="7.75411"
                           zFract="0.35437373"/>
                     <atom elementType="H"
                           id="a17"
                           x3="3.37099"
                           xFract="0.45021116"
                           y3="1.94661"
                           yFract="0.44866018"
                           z3="8.42744"
                           zFract="0.39734222"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.61627"
                           xFract="0.45007948"
                           y3="4.11545"
                           yFract="0.94854056"
                           z3="8.58015"
                           zFract="0.39732647"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.87248"
                           xFract="0.95028048"
                           y3="1.94539"
                           yFract="0.44837899"
                           z3="8.58047"
                           zFract="0.39734148"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37128"
                           xFract="0.61637709"
                           y3="0.4998"
                           yFract="0.11519532"
                           z3="8.37745"
                           zFract="0.39740267"/>
                     <atom elementType="H"
                           id="a21"
                           x3="0.86844"
                           xFract="0.11646277"
                           y3="0.49732"
                           yFract="0.11462372"
                           z3="8.22452"
                           zFract="0.39741869"/>
                     <atom elementType="H"
                           id="a22"
                           x3="2.11561"
                           xFract="0.11649986"
                           y3="2.66798"
                           yFract="0.61492358"
                           z3="8.37742"
                           zFract="0.39740343"/>
                     <atom elementType="H"
                           id="a23"
                           x3="4.61829"
                           xFract="0.61665661"
                           y3="2.66807"
                           yFract="0.61494432"
                           z3="8.53068"
                           zFract="0.39740809"/>
                     <atom elementType="H"
                           id="a24"
                           x3="7.11847"
                           xFract="0.95014604"
                           y3="4.11549"
                           yFract="0.94854978"
                           z3="8.73278"
                           zFract="0.39730194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a22" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a24" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a23" order="S"/>
                  </bondArray>
                  <formula concise="H8Ni16">
                     <atomArray count="8 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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="24">-0.002 -0.002 -0.002 -0.002 -0.007 -0.007 -0.007 -0.007 -0.003 -0.003 -0.003 -0.003 -0.002 -0.002 -0.002 -0.002 -0.001 -0.001 -0.001 0.001 0.001 0.001 0.001 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="24">-0.022 -0.022 -0.022 -0.022 -0.026 -0.026 -0.026 -0.026 -0.020 -0.020 -0.020 -0.020 -0.004 -0.004 -0.004 -0.004 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="24">0.682 0.682 0.682 0.682 0.724 0.724 0.724 0.724 0.605 0.605 0.605 0.605 0.028 0.028 0.028 0.028 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="24">0.658 0.658 0.658 0.658 0.691 0.691 0.691 0.691 0.582 0.582 0.582 0.582 0.022 0.023 0.023 0.023 -0.001 -0.001 -0.001 0.001 0.001 0.001 0.001 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.057</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.287</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.155</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">7.812</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-81.92765876</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-81.90221704</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-81.91917818</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-4.7636</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3348908E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.52699"
                        xFract="0.33710467"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.23219"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322"
                        xFract="0.33710315"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.3853"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883"
                        xFract="0.83710387"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.3853"
                        zFract="0.04999485"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27507"
                        xFract="0.83710435"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.53841"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.6514"
                        xFract="0.48710269"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.37574"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.89765"
                        xFract="0.48710518"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.52885"
                        zFract="0.14999509"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.15325"
                        xFract="0.98710389"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.52885"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.39948"
                        xFract="0.98710238"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.68196"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.03614"
                        xFract="0.13841211"
                        y3="0.59806"
                        yFract="0.13784256"
                        z3="5.19241"
                        zFract="0.24895779"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28216"
                        xFract="0.13836518"
                        y3="2.76745"
                        yFract="0.63784971"
                        z3="5.3456"
                        zFract="0.24896229"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.53789"
                        xFract="0.63839447"
                        y3="0.59805"
                        yFract="0.13784026"
                        z3="5.3457"
                        zFract="0.24896687"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78405"
                        xFract="0.63837093"
                        y3="2.76748"
                        yFract="0.63785662"
                        z3="5.49859"
                        zFract="0.24895625"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.17159"
                        xFract="0.29015038"
                        y3="1.25292"
                        yFract="0.28877655"
                        z3="7.44812"
                        zFract="0.35438489"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.41803"
                        xFract="0.29019543"
                        y3="3.42224"
                        yFract="0.78876756"
                        z3="7.6003"
                        zFract="0.35433902"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.67351"
                        xFract="0.7901449"
                        y3="1.2531"
                        yFract="0.28881803"
                        z3="7.6005"
                        zFract="0.35434877"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.91959"
                        xFract="0.79012145"
                        y3="3.42239"
                        yFract="0.78880213"
                        z3="7.75411"
                        zFract="0.35437373"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.37099"
                        xFract="0.45021116"
                        y3="1.94661"
                        yFract="0.44866018"
                        z3="8.42744"
                        zFract="0.39734222"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.61627"
                        xFract="0.45007948"
                        y3="4.11545"
                        yFract="0.94854056"
                        z3="8.58015"
                        zFract="0.39732647"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.87248"
                        xFract="0.95028048"
                        y3="1.94539"
                        yFract="0.44837899"
                        z3="8.58047"
                        zFract="0.39734148"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.37128"
                        xFract="0.61637709"
                        y3="0.4998"
                        yFract="0.11519532"
                        z3="8.37745"
                        zFract="0.39740267"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.86844"
                        xFract="0.11646277"
                        y3="0.49732"
                        yFract="0.11462372"
                        z3="8.22452"
                        zFract="0.39741869"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.11561"
                        xFract="0.11649986"
                        y3="2.66798"
                        yFract="0.61492358"
                        z3="8.37742"
                        zFract="0.39740343"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.61829"
                        xFract="0.61665661"
                        y3="2.66807"
                        yFract="0.61494432"
                        z3="8.53068"
                        zFract="0.39740809"/>
                  <atom elementType="H"
                        id="a24"
                        x3="7.11847"
                        xFract="0.95014604"
                        y3="4.11549"
                        yFract="0.94854978"
                        z3="8.73278"
                        zFract="0.39730194"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="H8Ni16">
                  <atomArray count="8 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
