<?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">2025-04-17T22:10:11.000</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="1.03087541"
                        xFract="0.13805968"
                        y3="0.59196544"
                        yFract="0.13643787"
                        z3="5.22742846"
                        zFract="0.25069084"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28024163"
                        xFract="0.13868446"
                        y3="2.76132969"
                        yFract="0.63643908"
                        z3="5.33730349"
                        zFract="0.2485742"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.53280331"
                        xFract="0.63803726"
                        y3="0.59230677"
                        yFract="0.13651654"
                        z3="5.3804373"
                        zFract="0.25068507"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78172721"
                        xFract="0.63861802"
                        y3="2.76128448"
                        yFract="0.63642866"
                        z3="5.49031773"
                        zFract="0.24857068"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.15412101"
                        xFract="0.29703957"
                        y3="1.16250599"
                        yFract="0.26793767"
                        z3="7.44207678"
                        zFract="0.35429854"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.40786839"
                        xFract="0.28900555"
                        y3="3.4149153"
                        yFract="0.78707934"
                        z3="7.49089573"
                        zFract="0.34904955"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.6559152"
                        xFract="0.79704322"
                        y3="1.1623875"
                        yFract="0.26791036"
                        z3="7.59534223"
                        zFract="0.35430647"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.90994143"
                        xFract="0.78907377"
                        y3="3.4147198"
                        yFract="0.78703428"
                        z3="7.64442131"
                        zFract="0.34906946"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.339732"
                        xFract="0.44302278"
                        y3="1.95480953"
                        yFract="0.45055003"
                        z3="8.58857685"
                        zFract="0.4052752"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.84147145"
                        xFract="0.94300562"
                        y3="1.95477698"
                        yFract="0.45054253"
                        z3="8.74193699"
                        zFract="0.40528776"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Ni16O2">
                  <atomArray count="16 2" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">971.0932</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="1.03087541"
                        xFract="0.13805968"
                        y3="0.59196544"
                        yFract="0.13643787"
                        z3="5.22742838"
                        zFract="0.25069084"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.2802416"
                        xFract="0.13868446"
                        y3="2.76132968"
                        yFract="0.63643908"
                        z3="5.33730342"
                        zFract="0.2485742"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.53280331"
                        xFract="0.63803726"
                        y3="0.59230676"
                        yFract="0.13651654"
                        z3="5.3804372"
                        zFract="0.25068506"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.7817272"
                        xFract="0.63861802"
                        y3="2.7612845"
                        yFract="0.63642866"
                        z3="5.49031767"
                        zFract="0.24857068"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.15412099"
                        xFract="0.29703957"
                        y3="1.16250599"
                        yFract="0.26793767"
                        z3="7.44207688"
                        zFract="0.35429855"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.40786837"
                        xFract="0.28900555"
                        y3="3.41491529"
                        yFract="0.78707934"
                        z3="7.49089567"
                        zFract="0.34904955"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.65591519"
                        xFract="0.79704322"
                        y3="1.1623875"
                        yFract="0.26791036"
                        z3="7.59534215"
                        zFract="0.35430647"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.90994142"
                        xFract="0.78907377"
                        y3="3.41471981"
                        yFract="0.78703428"
                        z3="7.64442141"
                        zFract="0.34906947"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.33973202"
                        xFract="0.44302278"
                        y3="1.95480952"
                        yFract="0.45055003"
                        z3="8.58857689"
                        zFract="0.4052752"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.84147142"
                        xFract="0.94300562"
                        y3="1.95477698"
                        yFract="0.45054253"
                        z3="8.74193707"
                        zFract="0.40528776"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Ni16O2">
                  <atomArray count="16 2" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">971.0932</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">172.0000</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 O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ni O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.690 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
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                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
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                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
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                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
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                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
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                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
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                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
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                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
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                           x3="1.03088"
                           xFract="0.13806007"
                           y3="0.59197"
                           yFract="0.13643892"
                           z3="5.22743"
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                           x3="2.28024"
                           xFract="0.1386841"
                           y3="2.76133"
                           yFract="0.63643915"
                           z3="5.3373"
                           zFract="0.24857403"/>
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                           id="a11"
                           x3="3.5328"
                           xFract="0.63803623"
                           y3="0.59231"
                           yFract="0.13651728"
                           z3="5.38044"
                           zFract="0.25068521"/>
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                           id="a12"
                           x3="4.78173"
                           xFract="0.63861909"
                           y3="2.76128"
                           yFract="0.63642763"
                           z3="5.49032"
                           zFract="0.24857079"/>
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                           id="a13"
                           x3="2.15412"
                           xFract="0.29703891"
                           y3="1.16251"
                           yFract="0.26793859"
                           z3="7.44208"
                           zFract="0.35429869"/>
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                           id="a14"
                           x3="3.40787"
                           xFract="0.28900533"
                           y3="3.41492"
                           yFract="0.78708042"
                           z3="7.4909"
                           zFract="0.34904975"/>
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                           id="a15"
                           x3="4.65592"
                           xFract="0.79704389"
                           y3="1.16239"
                           yFract="0.26791094"
                           z3="7.59534"
                           zFract="0.35430634"/>
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                           id="a16"
                           x3="5.90994"
                           xFract="0.78907346"
                           y3="3.41472"
                           yFract="0.78703433"
                           z3="7.64442"
                           zFract="0.3490694"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33973"
                           xFract="0.44302233"
                           y3="1.95481"
                           yFract="0.45055014"
                           z3="8.58858"
                           zFract="0.40527536"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84147"
                           xFract="0.94300498"
                           y3="1.95478"
                           yFract="0.45054322"
                           z3="8.74194"
                           zFract="0.40528791"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</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"/>
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                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
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                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
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                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
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                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
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                           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="1.03088"
                           xFract="0.13806007"
                           y3="0.59197"
                           yFract="0.13643892"
                           z3="5.22749"
                           zFract="0.25069382"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28022"
                           xFract="0.13867781"
                           y3="2.76135"
                           yFract="0.63644376"
                           z3="5.33713"
                           zFract="0.24856577"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5328"
                           xFract="0.63804082"
                           y3="0.59227"
                           yFract="0.13650807"
                           z3="5.38051"
                           zFract="0.25068869"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78176"
                           xFract="0.63862164"
                           y3="2.76131"
                           yFract="0.63643454"
                           z3="5.49016"
                           zFract="0.24856285"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15421"
                           xFract="0.29712693"
                           y3="1.1619"
                           yFract="0.267798"
                           z3="7.44082"
                           zFract="0.35423806"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40795"
                           xFract="0.28893521"
                           y3="3.41567"
                           yFract="0.78725329"
                           z3="7.48978"
                           zFract="0.34899362"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65601"
                           xFract="0.79713076"
                           y3="1.16179"
                           yFract="0.26777265"
                           z3="7.59407"
                           zFract="0.35424521"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.90999"
                           xFract="0.7889939"
                           y3="3.4155"
                           yFract="0.7872141"
                           z3="7.64325"
                           zFract="0.34901088"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33962"
                           xFract="0.44302445"
                           y3="1.9546"
                           yFract="0.45050174"
                           z3="8.59033"
                           zFract="0.40536135"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84138"
                           xFract="0.94301455"
                           y3="1.95454"
                           yFract="0.45048791"
                           z3="8.7437"
                           zFract="0.40537437"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</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="1.03089"
                           xFract="0.13805978"
                           y3="0.59199"
                           yFract="0.13644353"
                           z3="5.22763"
                           zFract="0.25070058"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28017"
                           xFract="0.13866207"
                           y3="2.7614"
                           yFract="0.63645528"
                           z3="5.33672"
                           zFract="0.24854585"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53278"
                           xFract="0.63804716"
                           y3="0.59218"
                           yFract="0.13648732"
                           z3="5.38069"
                           zFract="0.25069767"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78185"
                           xFract="0.63863159"
                           y3="2.76138"
                           yFract="0.63645068"
                           z3="5.48979"
                           zFract="0.24854443"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15442"
                           xFract="0.29734111"
                           y3="1.1604"
                           yFract="0.26745228"
                           z3="7.43775"
                           zFract="0.35409039"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40816"
                           xFract="0.28876708"
                           y3="3.4175"
                           yFract="0.78767507"
                           z3="7.48704"
                           zFract="0.34885629"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65626"
                           xFract="0.79734835"
                           y3="1.16033"
                           yFract="0.26743614"
                           z3="7.59095"
                           zFract="0.35409491"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91012"
                           xFract="0.78879945"
                           y3="3.41742"
                           yFract="0.78765663"
                           z3="7.6404"
                           zFract="0.34886826"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33936"
                           xFract="0.44302989"
                           y3="1.9541"
                           yFract="0.4503865"
                           z3="8.59462"
                           zFract="0.40557208"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84116"
                           xFract="0.94303603"
                           y3="1.95397"
                           yFract="0.45035653"
                           z3="8.7480"
                           zFract="0.4055856"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</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="1.03093"
                           xFract="0.13805744"
                           y3="0.59208"
                           yFract="0.13646427"
                           z3="5.22744"
                           zFract="0.25069104"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28017"
                           xFract="0.13865748"
                           y3="2.76144"
                           yFract="0.6364645"
                           z3="5.33643"
                           zFract="0.24853165"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53281"
                           xFract="0.63804741"
                           y3="0.59223"
                           yFract="0.13649885"
                           z3="5.38051"
                           zFract="0.25068873"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.7819"
                           xFract="0.63863699"
                           y3="2.76142"
                           yFract="0.63645989"
                           z3="5.4895"
                           zFract="0.24853007"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15441"
                           xFract="0.29725645"
                           y3="1.16112"
                           yFract="0.26761822"
                           z3="7.43753"
                           zFract="0.35407846"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40823"
                           xFract="0.28882584"
                           y3="3.41711"
                           yFract="0.78758518"
                           z3="7.48627"
                           zFract="0.34881922"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65627"
                           xFract="0.79726769"
                           y3="1.16105"
                           yFract="0.26760209"
                           z3="7.59072"
                           zFract="0.35408243"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91014"
                           xFract="0.78884707"
                           y3="3.41704"
                           yFract="0.78756905"
                           z3="7.63959"
                           zFract="0.34882938"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33931"
                           xFract="0.44308305"
                           y3="1.95355"
                           yFract="0.45025973"
                           z3="8.59491"
                           zFract="0.40558731"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84112"
                           xFract="0.94309347"
                           y3="1.9534"
                           yFract="0.45022516"
                           z3="8.74829"
                           zFract="0.40560084"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</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="1.03104"
                           xFract="0.13804613"
                           y3="0.59237"
                           yFract="0.13653111"
                           z3="5.22686"
                           zFract="0.25066194"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28018"
                           xFract="0.13864915"
                           y3="2.76153"
                           yFract="0.63648525"
                           z3="5.33553"
                           zFract="0.2484876"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53289"
                           xFract="0.63804503"
                           y3="0.59239"
                           yFract="0.13653572"
                           z3="5.37998"
                           zFract="0.25066238"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78206"
                           xFract="0.63865519"
                           y3="2.76154"
                           yFract="0.63648755"
                           z3="5.48865"
                           zFract="0.24848796"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15438"
                           xFract="0.29700591"
                           y3="1.16325"
                           yFract="0.26810915"
                           z3="7.43687"
                           zFract="0.3540427"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40843"
                           xFract="0.28900014"
                           y3="3.41594"
                           yFract="0.78731552"
                           z3="7.48393"
                           zFract="0.34870659"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65629"
                           xFract="0.7970214"
                           y3="1.16323"
                           yFract="0.26810454"
                           z3="7.59002"
                           zFract="0.35404449"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9102"
                           xFract="0.78899109"
                           y3="3.41589"
                           yFract="0.78730399"
                           z3="7.63715"
                           zFract="0.34871226"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33916"
                           xFract="0.44324251"
                           y3="1.9519"
                           yFract="0.44987943"
                           z3="8.59578"
                           zFract="0.40563302"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84102"
                           xFract="0.94326981"
                           y3="1.95169"
                           yFract="0.44983103"
                           z3="8.74914"
                           zFract="0.40564552"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</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="1.03125"
                           xFract="0.13802265"
                           y3="0.59294"
                           yFract="0.13666249"
                           z3="5.2257"
                           zFract="0.25060379"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28019"
                           xFract="0.13862818"
                           y3="2.76173"
                           yFract="0.63653134"
                           z3="5.33375"
                           zFract="0.24840046"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53304"
                           xFract="0.63803827"
                           y3="0.59271"
                           yFract="0.13660948"
                           z3="5.37892"
                           zFract="0.25060971"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78239"
                           xFract="0.63869474"
                           y3="2.76177"
                           yFract="0.63654056"
                           z3="5.48695"
                           zFract="0.24840372"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15431"
                           xFract="0.29650168"
                           y3="1.16752"
                           yFract="0.26909331"
                           z3="7.43554"
                           zFract="0.35397071"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40882"
                           xFract="0.28934559"
                           y3="3.41361"
                           yFract="0.78677849"
                           z3="7.47926"
                           zFract="0.34848183"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65634"
                           xFract="0.79653312"
                           y3="1.16757"
                           yFract="0.26910484"
                           z3="7.58863"
                           zFract="0.3539691"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91032"
                           xFract="0.78927914"
                           y3="3.41359"
                           yFract="0.78677388"
                           z3="7.63228"
                           zFract="0.34847851"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33886"
                           xFract="0.44356372"
                           y3="1.94858"
                           yFract="0.44911423"
                           z3="8.59752"
                           zFract="0.40572445"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84081"
                           xFract="0.94362049"
                           y3="1.94827"
                           yFract="0.44904278"
                           z3="8.75084"
                           zFract="0.4057349"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03113"
                           xFract="0.13803541"
                           y3="0.59262"
                           yFract="0.13658873"
                           z3="5.22634"
                           zFract="0.2506359"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28018"
                           xFract="0.13863881"
                           y3="2.76162"
                           yFract="0.63650599"
                           z3="5.33474"
                           zFract="0.24844894"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53296"
                           xFract="0.63804295"
                           y3="0.59253"
                           yFract="0.13656799"
                           z3="5.37951"
                           zFract="0.25063902"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78221"
                           xFract="0.63867369"
                           y3="2.76164"
                           yFract="0.6365106"
                           z3="5.48789"
                           zFract="0.2484503"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15435"
                           xFract="0.29678063"
                           y3="1.16516"
                           yFract="0.26854937"
                           z3="7.43628"
                           zFract="0.35401074"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.4086"
                           xFract="0.28915352"
                           y3="3.4149"
                           yFract="0.78707581"
                           z3="7.48184"
                           zFract="0.34860601"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65631"
                           xFract="0.79680266"
                           y3="1.16517"
                           yFract="0.26855168"
                           z3="7.5894"
                           zFract="0.35401086"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91025"
                           xFract="0.78911934"
                           y3="3.41486"
                           yFract="0.78706659"
                           z3="7.63498"
                           zFract="0.34860812"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33903"
                           xFract="0.44338759"
                           y3="1.95041"
                           yFract="0.44953602"
                           z3="8.59656"
                           zFract="0.40567399"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84092"
                           xFract="0.94342549"
                           y3="1.95016"
                           yFract="0.44947839"
                           z3="8.7499"
                           zFract="0.4056855"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03115"
                           xFract="0.13803482"
                           y3="0.59266"
                           yFract="0.13659795"
                           z3="5.22626"
                           zFract="0.25063187"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28018"
                           xFract="0.13863767"
                           y3="2.76163"
                           yFract="0.6365083"
                           z3="5.33461"
                           zFract="0.24844258"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53297"
                           xFract="0.63804265"
                           y3="0.59255"
                           yFract="0.1365726"
                           z3="5.37943"
                           zFract="0.25063506"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78223"
                           xFract="0.63867654"
                           y3="2.76165"
                           yFract="0.63651291"
                           z3="5.48777"
                           zFract="0.24844437"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15435"
                           xFract="0.29674733"
                           y3="1.16545"
                           yFract="0.26861621"
                           z3="7.43618"
                           zFract="0.35400536"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40863"
                           xFract="0.28917789"
                           y3="3.41474"
                           yFract="0.78703894"
                           z3="7.48152"
                           zFract="0.3485906"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65632"
                           xFract="0.79677022"
                           y3="1.16547"
                           yFract="0.26862082"
                           z3="7.5893"
                           zFract="0.35400544"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91026"
                           xFract="0.78913971"
                           y3="3.4147"
                           yFract="0.78702972"
                           z3="7.63464"
                           zFract="0.3485918"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33901"
                           xFract="0.44340885"
                           y3="1.95019"
                           yFract="0.44948531"
                           z3="8.59668"
                           zFract="0.40568028"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84091"
                           xFract="0.94345104"
                           y3="1.94992"
                           yFract="0.44942308"
                           z3="8.75002"
                           zFract="0.40569179"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.0312"
                           xFract="0.13801725"
                           y3="0.5929"
                           yFract="0.13665327"
                           z3="5.2259"
                           zFract="0.25061376"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28025"
                           xFract="0.13863788"
                           y3="2.76175"
                           yFract="0.63653595"
                           z3="5.33382"
                           zFract="0.24840366"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5330"
                           xFract="0.63801765"
                           y3="0.59282"
                           yFract="0.13663483"
                           z3="5.37908"
                           zFract="0.25061744"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78224"
                           xFract="0.63866591"
                           y3="2.76176"
                           yFract="0.63653826"
                           z3="5.48696"
                           zFract="0.24840467"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15439"
                           xFract="0.29677944"
                           y3="1.16524"
                           yFract="0.26856781"
                           z3="7.43535"
                           zFract="0.35396515"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40866"
                           xFract="0.28924817"
                           y3="3.41418"
                           yFract="0.78690987"
                           z3="7.48093"
                           zFract="0.34856272"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65628"
                           xFract="0.79678863"
                           y3="1.16524"
                           yFract="0.26856781"
                           z3="7.58848"
                           zFract="0.35396599"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91035"
                           xFract="0.78922658"
                           y3="3.4141"
                           yFract="0.78689143"
                           z3="7.63412"
                           zFract="0.34856722"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33915"
                           xFract="0.44345061"
                           y3="1.95007"
                           yFract="0.44945765"
                           z3="8.59695"
                           zFract="0.40569323"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84095"
                           xFract="0.94344296"
                           y3="1.95006"
                           yFract="0.44945535"
                           z3="8.75016"
                           zFract="0.40569825"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03126"
                           xFract="0.1379971"
                           y3="0.59318"
                           yFract="0.1367178"
                           z3="5.22547"
                           zFract="0.25059214"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28033"
                           xFract="0.13863894"
                           y3="2.76188"
                           yFract="0.63656592"
                           z3="5.33289"
                           zFract="0.24835787"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53304"
                           xFract="0.63798775"
                           y3="0.59315"
                           yFract="0.13671089"
                           z3="5.37866"
                           zFract="0.25059628"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78226"
                           xFract="0.63865498"
                           y3="2.76189"
                           yFract="0.63656822"
                           z3="5.4860"
                           zFract="0.2483576"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15445"
                           xFract="0.29682128"
                           y3="1.16498"
                           yFract="0.26850789"
                           z3="7.43437"
                           zFract="0.35391765"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40869"
                           xFract="0.2893288"
                           y3="3.41353"
                           yFract="0.78676005"
                           z3="7.48023"
                           zFract="0.34852964"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65624"
                           xFract="0.79681278"
                           y3="1.16496"
                           yFract="0.26850328"
                           z3="7.58751"
                           zFract="0.35391931"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91047"
                           xFract="0.78933208"
                           y3="3.41339"
                           yFract="0.78672778"
                           z3="7.6335"
                           zFract="0.34853787"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33933"
                           xFract="0.44350266"
                           y3="1.94993"
                           yFract="0.44942538"
                           z3="8.59726"
                           zFract="0.40570805"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.8410"
                           xFract="0.94343459"
                           y3="1.95022"
                           yFract="0.44949222"
                           z3="8.75033"
                           zFract="0.40570611"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03132"
                           xFract="0.13799302"
                           y3="0.59332"
                           yFract="0.13675007"
                           z3="5.22507"
                           zFract="0.25057222"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.2804"
                           xFract="0.13863341"
                           y3="2.76205"
                           yFract="0.6366051"
                           z3="5.33219"
                           zFract="0.24832325"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53312"
                           xFract="0.63798537"
                           y3="0.59331"
                           yFract="0.13674777"
                           z3="5.37825"
                           zFract="0.25057578"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78227"
                           xFract="0.63863976"
                           y3="2.76204"
                           yFract="0.63660279"
                           z3="5.48529"
                           zFract="0.2483227"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.1545"
                           xFract="0.29687949"
                           y3="1.16456"
                           yFract="0.26841108"
                           z3="7.43426"
                           zFract="0.35391287"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40874"
                           xFract="0.28940079"
                           y3="3.41299"
                           yFract="0.78663559"
                           z3="7.47997"
                           zFract="0.34851775"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65631"
                           xFract="0.79687844"
                           y3="1.16451"
                           yFract="0.26839956"
                           z3="7.58733"
                           zFract="0.35391111"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91058"
                           xFract="0.78939884"
                           y3="3.4130"
                           yFract="0.7866379"
                           z3="7.63315"
                           zFract="0.34852115"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33941"
                           xFract="0.44352094"
                           y3="1.94991"
                           yFract="0.44942077"
                           z3="8.59637"
                           zFract="0.40566446"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84112"
                           xFract="0.94345857"
                           y3="1.95022"
                           yFract="0.44949222"
                           z3="8.74943"
                           zFract="0.40566189"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03147"
                           xFract="0.13797822"
                           y3="0.59371"
                           yFract="0.13683996"
                           z3="5.22395"
                           zFract="0.25051651"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28059"
                           xFract="0.13861628"
                           y3="2.76253"
                           yFract="0.63671573"
                           z3="5.33025"
                           zFract="0.2482273"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53332"
                           xFract="0.63797138"
                           y3="0.59378"
                           yFract="0.13685609"
                           z3="5.37711"
                           zFract="0.25051881"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78228"
                           xFract="0.63859239"
                           y3="2.76247"
                           yFract="0.6367019"
                           z3="5.4833"
                           zFract="0.24822494"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15465"
                           xFract="0.29704035"
                           y3="1.16342"
                           yFract="0.26814833"
                           z3="7.43397"
                           zFract="0.35390025"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.4089"
                           xFract="0.28960498"
                           y3="3.41149"
                           yFract="0.78628987"
                           z3="7.47924"
                           zFract="0.34848428"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.6565"
                           xFract="0.79705992"
                           y3="1.16326"
                           yFract="0.26811146"
                           z3="7.58685"
                           zFract="0.3538893"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9109"
                           xFract="0.78958793"
                           y3="3.41191"
                           yFract="0.78638667"
                           z3="7.63221"
                           zFract="0.34847627"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.33963"
                           xFract="0.44357065"
                           y3="1.94986"
                           yFract="0.44940925"
                           z3="8.59388"
                           zFract="0.40554253"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84146"
                           xFract="0.94352767"
                           y3="1.95021"
                           yFract="0.44948992"
                           z3="8.74693"
                           zFract="0.40553904"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03148"
                           xFract="0.13797562"
                           y3="0.59375"
                           yFract="0.13684918"
                           z3="5.22374"
                           zFract="0.25050618"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28061"
                           xFract="0.13860764"
                           y3="2.76264"
                           yFract="0.63674108"
                           z3="5.32991"
                           zFract="0.24821048"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53335"
                           xFract="0.63797164"
                           y3="0.59383"
                           yFract="0.13686762"
                           z3="5.37688"
                           zFract="0.25050742"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78229"
                           xFract="0.63858176"
                           y3="2.76258"
                           yFract="0.63672725"
                           z3="5.48295"
                           zFract="0.24820766"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15467"
                           xFract="0.2971052"
                           y3="1.16289"
                           yFract="0.26802618"
                           z3="7.43369"
                           zFract="0.35388746"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40897"
                           xFract="0.2896293"
                           y3="3.4114"
                           yFract="0.78626912"
                           z3="7.47883"
                           zFract="0.34846424"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65659"
                           xFract="0.79713646"
                           y3="1.16275"
                           yFract="0.26799391"
                           z3="7.58656"
                           zFract="0.35387578"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91098"
                           xFract="0.78960966"
                           y3="3.41186"
                           yFract="0.78637515"
                           z3="7.63177"
                           zFract="0.34845467"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.3398"
                           xFract="0.44360577"
                           y3="1.94985"
                           yFract="0.44940694"
                           z3="8.59343"
                           zFract="0.4055201"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84159"
                           xFract="0.94355824"
                           y3="1.95017"
                           yFract="0.4494807"
                           z3="8.74641"
                           zFract="0.40551338"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03153"
                           xFract="0.13797299"
                           y3="0.59386"
                           yFract="0.13687453"
                           z3="5.22326"
                           zFract="0.25048244"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28067"
                           xFract="0.13859093"
                           y3="2.76289"
                           yFract="0.6367987"
                           z3="5.32911"
                           zFract="0.24817087"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5334"
                           xFract="0.6379667"
                           y3="0.59396"
                           yFract="0.13689758"
                           z3="5.37634"
                           zFract="0.25048073"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78231"
                           xFract="0.63855705"
                           y3="2.76283"
                           yFract="0.63678488"
                           z3="5.48215"
                           zFract="0.24816817"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15474"
                           xFract="0.29726155"
                           y3="1.16165"
                           yFract="0.26774038"
                           z3="7.43303"
                           zFract="0.35385723"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40914"
                           xFract="0.28968738"
                           y3="3.41119"
                           yFract="0.78622072"
                           z3="7.47788"
                           zFract="0.34841779"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65678"
                           xFract="0.79731221"
                           y3="1.16155"
                           yFract="0.26771733"
                           z3="7.58589"
                           zFract="0.35384463"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91116"
                           xFract="0.78965941"
                           y3="3.41174"
                           yFract="0.78634749"
                           z3="7.63075"
                           zFract="0.34840462"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.34019"
                           xFract="0.44368716"
                           y3="1.94982"
                           yFract="0.44940003"
                           z3="8.59236"
                           zFract="0.40546684"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.8419"
                           xFract="0.94363168"
                           y3="1.95007"
                           yFract="0.44945765"
                           z3="8.74519"
                           zFract="0.40545316"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03161"
                           xFract="0.13796487"
                           y3="0.59407"
                           yFract="0.13692293"
                           z3="5.22228"
                           zFract="0.25043408"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28077"
                           xFract="0.13855122"
                           y3="2.76341"
                           yFract="0.63691856"
                           z3="5.32752"
                           zFract="0.24809218"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53351"
                           xFract="0.63795884"
                           y3="0.59422"
                           yFract="0.13695751"
                           z3="5.37528"
                           zFract="0.25042829"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78234"
                           xFract="0.63850564"
                           y3="2.76333"
                           yFract="0.63690012"
                           z3="5.48054"
                           zFract="0.24808875"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15487"
                           xFract="0.29757341"
                           y3="1.15916"
                           yFract="0.26716648"
                           z3="7.43172"
                           zFract="0.35379729"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40948"
                           xFract="0.28980241"
                           y3="3.41078"
                           yFract="0.78612622"
                           z3="7.47598"
                           zFract="0.34832488"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65717"
                           xFract="0.79766454"
                           y3="1.15916"
                           yFract="0.26716648"
                           z3="7.58455"
                           zFract="0.35378228"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91152"
                           xFract="0.78976006"
                           y3="3.41149"
                           yFract="0.78628987"
                           z3="7.6287"
                           zFract="0.34830406"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.34099"
                           xFract="0.44385163"
                           y3="1.94978"
                           yFract="0.44939081"
                           z3="8.59023"
                           zFract="0.40536071"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84252"
                           xFract="0.9437774"
                           y3="1.94988"
                           yFract="0.44941386"
                           z3="8.74274"
                           zFract="0.40533223"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03156"
                           xFract="0.1379698"
                           y3="0.59394"
                           yFract="0.13689297"
                           z3="5.22286"
                           zFract="0.25046272"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28071"
                           xFract="0.13857482"
                           y3="2.7631"
                           yFract="0.63684711"
                           z3="5.32847"
                           zFract="0.2481392"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53344"
                           xFract="0.63796207"
                           y3="0.59407"
                           yFract="0.13692293"
                           z3="5.37591"
                           zFract="0.25045946"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78232"
                           xFract="0.63853609"
                           y3="2.76303"
                           yFract="0.63683097"
                           z3="5.4815"
                           zFract="0.24813612"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15479"
                           xFract="0.29738636"
                           y3="1.16065"
                           yFract="0.2675099"
                           z3="7.4325"
                           zFract="0.35383297"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40928"
                           xFract="0.28973373"
                           y3="3.41103"
                           yFract="0.78618385"
                           z3="7.47712"
                           zFract="0.34838061"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65694"
                           xFract="0.7974544"
                           y3="1.16059"
                           yFract="0.26749607"
                           z3="7.58535"
                           zFract="0.35381949"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91131"
                           xFract="0.78970087"
                           y3="3.41164"
                           yFract="0.78632444"
                           z3="7.62992"
                           zFract="0.34836389"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.34051"
                           xFract="0.44375341"
                           y3="1.9498"
                           yFract="0.44939542"
                           z3="8.5915"
                           zFract="0.405424"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84215"
                           xFract="0.94369082"
                           y3="1.94999"
                           yFract="0.44943921"
                           z3="8.7442"
                           zFract="0.4054043"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03156"
                           xFract="0.13797784"
                           y3="0.59387"
                           yFract="0.13687684"
                           z3="5.22282"
                           zFract="0.25046089"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28064"
                           xFract="0.13856427"
                           y3="2.76307"
                           yFract="0.63684019"
                           z3="5.3287"
                           zFract="0.24815067"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53343"
                           xFract="0.63796925"
                           y3="0.59399"
                           yFract="0.1369045"
                           z3="5.37586"
                           zFract="0.25045719"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78234"
                           xFract="0.63854008"
                           y3="2.76303"
                           yFract="0.63683097"
                           z3="5.48175"
                           zFract="0.24814824"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15501"
                           xFract="0.29744525"
                           y3="1.16052"
                           yFract="0.26747993"
                           z3="7.43217"
                           zFract="0.35381645"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.4094"
                           xFract="0.28974509"
                           y3="3.41114"
                           yFract="0.7862092"
                           z3="7.47653"
                           zFract="0.34835131"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65705"
                           xFract="0.79748672"
                           y3="1.1605"
                           yFract="0.26747532"
                           z3="7.58504"
                           zFract="0.35380421"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91137"
                           xFract="0.78971516"
                           y3="3.41162"
                           yFract="0.78631983"
                           z3="7.62938"
                           zFract="0.34833743"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.34054"
                           xFract="0.44379155"
                           y3="1.94952"
                           yFract="0.44933089"
                           z3="8.59158"
                           zFract="0.4054283"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84218"
                           xFract="0.94371519"
                           y3="1.94983"
                           yFract="0.44940233"
                           z3="8.74426"
                           zFract="0.40540741"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03157"
                           xFract="0.13799591"
                           y3="0.59373"
                           yFract="0.13684457"
                           z3="5.22274"
                           zFract="0.2504572"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.2805"
                           xFract="0.13854203"
                           y3="2.76302"
                           yFract="0.63682867"
                           z3="5.32917"
                           zFract="0.24817408"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53339"
                           xFract="0.63797963"
                           y3="0.59383"
                           yFract="0.13686762"
                           z3="5.37573"
                           zFract="0.25045125"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.7824"
                           xFract="0.63855322"
                           y3="2.76302"
                           yFract="0.63682867"
                           z3="5.48227"
                           zFract="0.24817343"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15546"
                           xFract="0.29756733"
                           y3="1.16024"
                           yFract="0.2674154"
                           z3="7.43149"
                           zFract="0.35378245"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40965"
                           xFract="0.28976979"
                           y3="3.41136"
                           yFract="0.7862599"
                           z3="7.47533"
                           zFract="0.34829169"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65729"
                           xFract="0.79755535"
                           y3="1.16032"
                           yFract="0.26743384"
                           z3="7.5844"
                           zFract="0.35377261"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91149"
                           xFract="0.78974259"
                           y3="3.41159"
                           yFract="0.78631292"
                           z3="7.62827"
                           zFract="0.34828302"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.34061"
                           xFract="0.44387328"
                           y3="1.94893"
                           yFract="0.4491949"
                           z3="8.59174"
                           zFract="0.40543691"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84224"
                           xFract="0.94376622"
                           y3="1.94949"
                           yFract="0.44932397"
                           z3="8.74438"
                           zFract="0.40541367"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03156"
                           xFract="0.13799965"
                           y3="0.59368"
                           yFract="0.13683305"
                           z3="5.22259"
                           zFract="0.25045001"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28046"
                           xFract="0.13855126"
                           y3="2.76287"
                           yFract="0.63679409"
                           z3="5.32949"
                           zFract="0.24819006"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53337"
                           xFract="0.63798367"
                           y3="0.59376"
                           yFract="0.13685148"
                           z3="5.37557"
                           zFract="0.25044364"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78242"
                           xFract="0.638571"
                           y3="2.7629"
                           yFract="0.63680101"
                           z3="5.4826"
                           zFract="0.24818966"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15565"
                           xFract="0.29756282"
                           y3="1.16061"
                           yFract="0.26750068"
                           z3="7.43137"
                           zFract="0.3537754"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40982"
                           xFract="0.28984625"
                           y3="3.41099"
                           yFract="0.78617463"
                           z3="7.47483"
                           zFract="0.34826745"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65741"
                           xFract="0.797538"
                           y3="1.16068"
                           yFract="0.26751681"
                           z3="7.58431"
                           zFract="0.35376724"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91162"
                           xFract="0.78981679"
                           y3="3.41117"
                           yFract="0.78621611"
                           z3="7.62776"
                           zFract="0.3482585"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.34074"
                           xFract="0.44395896"
                           y3="1.94841"
                           yFract="0.44907505"
                           z3="8.59153"
                           zFract="0.40542718"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84245"
                           xFract="0.94385526"
                           y3="1.94908"
                           yFract="0.44922947"
                           z3="8.74417"
                           zFract="0.40540352"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03156"
                           xFract="0.13800424"
                           y3="0.59364"
                           yFract="0.13682383"
                           z3="5.2225"
                           zFract="0.25044569"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28043"
                           xFract="0.1385556"
                           y3="2.76278"
                           yFract="0.63677335"
                           z3="5.32969"
                           zFract="0.24820005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53336"
                           xFract="0.63798626"
                           y3="0.59372"
                           yFract="0.13684227"
                           z3="5.37547"
                           zFract="0.25043886"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78243"
                           xFract="0.63858218"
                           y3="2.76282"
                           yFract="0.63678257"
                           z3="5.48281"
                           zFract="0.2482"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.15577"
                           xFract="0.29755925"
                           y3="1.16085"
                           yFract="0.26755599"
                           z3="7.43129"
                           zFract="0.35377073"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40992"
                           xFract="0.28989264"
                           y3="3.41076"
                           yFract="0.78612161"
                           z3="7.47452"
                           zFract="0.34825244"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.65748"
                           xFract="0.79752558"
                           y3="1.16091"
                           yFract="0.26756982"
                           z3="7.58425"
                           zFract="0.35376371"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9117"
                           xFract="0.78986263"
                           y3="3.41091"
                           yFract="0.78615619"
                           z3="7.62743"
                           zFract="0.34824263"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.34083"
                           xFract="0.44401483"
                           y3="1.94808"
                           yFract="0.44899899"
                           z3="8.59139"
                           zFract="0.40542066"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84257"
                           xFract="0.94390794"
                           y3="1.94883"
                           yFract="0.44917185"
                           z3="8.74404"
                           zFract="0.40539725"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O2">
                     <atomArray count="16 2" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">971.0932</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">-0.008 -0.004 -0.008 -0.004 -0.007 -0.007 -0.007 -0.007 -0.007 -0.008 -0.007 -0.008 -0.004 -0.000 -0.004 -0.000 0.002 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.026 -0.026 -0.026 -0.026 -0.028 -0.029 -0.028 -0.029 -0.023 -0.026 -0.023 -0.026 -0.007 -0.008 -0.007 -0.008 0.080 0.080</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.705 0.735 0.705 0.735 0.706 0.697 0.706 0.698 0.648 0.735 0.648 0.735 0.285 0.576 0.285 0.576 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.671 0.706 0.671 0.706 0.671 0.661 0.671 0.661 0.618 0.701 0.618 0.701 0.274 0.568 0.274 0.568 0.082 0.082</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.087</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.183</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.176</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">9.906</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-64.38347827</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-64.36782434</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-64.37826029</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.2973</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2274261E-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="1.03156"
                        xFract="0.13800424"
                        y3="0.59364"
                        yFract="0.13682383"
                        z3="5.2225"
                        zFract="0.25044569"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28043"
                        xFract="0.1385556"
                        y3="2.76278"
                        yFract="0.63677335"
                        z3="5.32969"
                        zFract="0.24820005"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.53336"
                        xFract="0.63798626"
                        y3="0.59372"
                        yFract="0.13684227"
                        z3="5.37547"
                        zFract="0.25043886"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78243"
                        xFract="0.63858218"
                        y3="2.76282"
                        yFract="0.63678257"
                        z3="5.48281"
                        zFract="0.2482"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.15577"
                        xFract="0.29755925"
                        y3="1.16085"
                        yFract="0.26755599"
                        z3="7.43129"
                        zFract="0.35377073"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.40992"
                        xFract="0.28989264"
                        y3="3.41076"
                        yFract="0.78612161"
                        z3="7.47452"
                        zFract="0.34825244"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.65748"
                        xFract="0.79752558"
                        y3="1.16091"
                        yFract="0.26756982"
                        z3="7.58425"
                        zFract="0.35376371"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.9117"
                        xFract="0.78986263"
                        y3="3.41091"
                        yFract="0.78615619"
                        z3="7.62743"
                        zFract="0.34824263"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.34083"
                        xFract="0.44401483"
                        y3="1.94808"
                        yFract="0.44899899"
                        z3="8.59139"
                        zFract="0.40542066"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.84257"
                        xFract="0.94390794"
                        y3="1.94883"
                        yFract="0.44917185"
                        z3="8.74404"
                        zFract="0.40539725"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Ni16O2">
                  <atomArray count="16 2" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">971.0932</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
