<?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">2025-04-23T04:34:07.000</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="1.03108816"
                        xFract="0.137272"
                        y3="0.59919652"
                        yFract="0.13810451"
                        z3="5.2047026"
                        zFract="0.24957005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28171289"
                        xFract="0.13728145"
                        y3="2.77611105"
                        yFract="0.63984593"
                        z3="5.35816287"
                        zFract="0.24956099"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.54122022"
                        xFract="0.63892318"
                        y3="0.59924191"
                        yFract="0.13811497"
                        z3="5.35827814"
                        zFract="0.24956794"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78473569"
                        xFract="0.63803331"
                        y3="2.77161428"
                        yFract="0.6388095"
                        z3="5.48427631"
                        zFract="0.24824941"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16662443"
                        xFract="0.28839965"
                        y3="1.25952524"
                        yFract="0.29029894"
                        z3="7.38932371"
                        zFract="0.35152253"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.37192432"
                        xFract="0.27750338"
                        y3="3.45253103"
                        yFract="0.79574912"
                        z3="7.54646229"
                        zFract="0.35180017"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.67077034"
                        xFract="0.79452907"
                        y3="1.21014464"
                        yFract="0.27891756"
                        z3="7.54667192"
                        zFract="0.35180749"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.95758927"
                        xFract="0.79422417"
                        y3="3.45280142"
                        yFract="0.79581144"
                        z3="7.70318353"
                        zFract="0.35172569"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.36613611"
                        xFract="0.44876384"
                        y3="1.95076692"
                        yFract="0.44961828"
                        z3="8.57678647"
                        zFract="0.40462875"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.83879911"
                        xFract="0.94242154"
                        y3="1.95521255"
                        yFract="0.45064292"
                        z3="8.73198718"
                        zFract="0.40481002"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.59896489"
                        xFract="0.4487206"
                        y3="4.09716248"
                        yFract="0.9443256"
                        z3="8.72994571"
                        zFract="0.40471079"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 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 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Ni16O3">
                  <atomArray count="16 3" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">987.0926000000001</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="1.03108814"
                        xFract="0.137272"
                        y3="0.59919651"
                        yFract="0.13810451"
                        z3="5.20470258"
                        zFract="0.24957005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28171289"
                        xFract="0.13728145"
                        y3="2.77611104"
                        yFract="0.63984593"
                        z3="5.35816295"
                        zFract="0.24956099"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.54122023"
                        xFract="0.63892318"
                        y3="0.59924191"
                        yFract="0.13811497"
                        z3="5.35827804"
                        zFract="0.24956793"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78473567"
                        xFract="0.63803331"
                        y3="2.77161428"
                        yFract="0.6388095"
                        z3="5.48427625"
                        zFract="0.24824941"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16662445"
                        xFract="0.28839965"
                        y3="1.25952525"
                        yFract="0.29029894"
                        z3="7.38932369"
                        zFract="0.35152253"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.37192432"
                        xFract="0.27750338"
                        y3="3.45253102"
                        yFract="0.79574912"
                        z3="7.54646225"
                        zFract="0.35180017"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.67077032"
                        xFract="0.79452907"
                        y3="1.21014463"
                        yFract="0.27891756"
                        z3="7.54667184"
                        zFract="0.35180749"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.95758926"
                        xFract="0.79422417"
                        y3="3.45280142"
                        yFract="0.79581144"
                        z3="7.70318357"
                        zFract="0.35172569"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.36613611"
                        xFract="0.44876384"
                        y3="1.95076692"
                        yFract="0.44961828"
                        z3="8.57678651"
                        zFract="0.40462875"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.83879914"
                        xFract="0.94242154"
                        y3="1.95521257"
                        yFract="0.45064292"
                        z3="8.73198722"
                        zFract="0.40481002"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.59896487"
                        xFract="0.4487206"
                        y3="4.09716248"
                        yFract="0.9443256"
                        z3="8.72994577"
                        zFract="0.40471079"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 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 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Ni16O3">
                  <atomArray count="16 3" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">987.0926000000001</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">177.6440</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Ni 06Sep2000|PAW_PBE 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 3</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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                     <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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                           z3="1.3853"
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                           yFract="0.83710442"
                           z3="1.53841"
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                           z3="3.37574"
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                           z3="3.52885"
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                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
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                           xFract="0.13727197"
                           y3="0.5992"
                           yFract="0.13810531"
                           z3="5.2047"
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                           x3="2.28171"
                           xFract="0.13728099"
                           y3="2.77611"
                           yFract="0.63984569"
                           z3="5.35816"
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                           x3="3.54122"
                           xFract="0.63892335"
                           y3="0.59924"
                           yFract="0.13811453"
                           z3="5.35828"
                           zFract="0.24956803"/>
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                           id="a12"
                           x3="4.78474"
                           xFract="0.63803466"
                           y3="2.77161"
                           yFract="0.63880851"
                           z3="5.48428"
                           zFract="0.24824958"/>
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                           id="a13"
                           x3="2.16662"
                           xFract="0.28839822"
                           y3="1.25953"
                           yFract="0.29030004"
                           z3="7.38932"
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                           x3="3.37192"
                           xFract="0.27750263"
                           y3="3.45253"
                           yFract="0.79574888"
                           z3="7.54646"
                           zFract="0.35180007"/>
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                           id="a15"
                           x3="4.67077"
                           xFract="0.79452953"
                           y3="1.21014"
                           yFract="0.27891649"
                           z3="7.54667"
                           zFract="0.35180741"/>
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                           id="a16"
                           x3="5.95759"
                           xFract="0.79422448"
                           y3="3.4528"
                           yFract="0.79581111"
                           z3="7.70318"
                           zFract="0.35172552"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36614"
                           xFract="0.44876426"
                           y3="1.95077"
                           yFract="0.44961899"
                           z3="8.57679"
                           zFract="0.4046289"/>
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                           id="a18"
                           x3="5.8388"
                           xFract="0.94242201"
                           y3="1.95521"
                           yFract="0.45064233"
                           z3="8.73199"
                           zFract="0.40481016"/>
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                           id="a19"
                           x3="4.59896"
                           xFract="0.44871991"
                           y3="4.09716"
                           yFract="0.94432503"
                           z3="8.72995"
                           zFract="0.40471102"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
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                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
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                     <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="1.03111"
                           xFract="0.13727482"
                           y3="0.59921"
                           yFract="0.13810762"
                           z3="5.20457"
                           zFract="0.2495635"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28171"
                           xFract="0.13728214"
                           y3="2.7761"
                           yFract="0.63984338"
                           z3="5.35803"
                           zFract="0.24955454"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54121"
                           xFract="0.63892021"
                           y3="0.59925"
                           yFract="0.13811684"
                           z3="5.35815"
                           zFract="0.24956171"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78474"
                           xFract="0.63803466"
                           y3="2.77161"
                           yFract="0.63880851"
                           z3="5.48415"
                           zFract="0.24824325"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16654"
                           xFract="0.28839486"
                           y3="1.25942"
                           yFract="0.29027468"
                           z3="7.39069"
                           zFract="0.35158956"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37216"
                           xFract="0.2775793"
                           y3="3.45228"
                           yFract="0.79569126"
                           z3="7.54714"
                           zFract="0.35183293"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.6707"
                           xFract="0.7944811"
                           y3="1.21044"
                           yFract="0.27898564"
                           z3="7.5473"
                           zFract="0.3518378"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95725"
                           xFract="0.79417605"
                           y3="3.45263"
                           yFract="0.79577193"
                           z3="7.70378"
                           zFract="0.35175607"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36603"
                           xFract="0.44874802"
                           y3="1.95072"
                           yFract="0.44960746"
                           z3="8.57577"
                           zFract="0.4045796"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83904"
                           xFract="0.94247227"
                           y3="1.95519"
                           yFract="0.45063772"
                           z3="8.73099"
                           zFract="0.40476074"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59902"
                           xFract="0.44870664"
                           y3="4.09738"
                           yFract="0.94437573"
                           z3="8.72898"
                           zFract="0.40466318"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03115"
                           xFract="0.13728052"
                           y3="0.59923"
                           yFract="0.13811223"
                           z3="5.20427"
                           zFract="0.24954872"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.2817"
                           xFract="0.13728474"
                           y3="2.77606"
                           yFract="0.63983416"
                           z3="5.35772"
                           zFract="0.24953953"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54119"
                           xFract="0.63891391"
                           y3="0.59927"
                           yFract="0.13812145"
                           z3="5.35787"
                           zFract="0.24954809"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78476"
                           xFract="0.63803866"
                           y3="2.77161"
                           yFract="0.63880851"
                           z3="5.48388"
                           zFract="0.24823003"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16636"
                           xFract="0.28838529"
                           y3="1.25919"
                           yFract="0.29022167"
                           z3="7.39371"
                           zFract="0.35173769"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37269"
                           xFract="0.27774837"
                           y3="3.45173"
                           yFract="0.7955645"
                           z3="7.54864"
                           zFract="0.35190541"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67054"
                           xFract="0.79437565"
                           y3="1.21108"
                           yFract="0.27913314"
                           z3="7.54868"
                           zFract="0.35190444"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9565"
                           xFract="0.79407093"
                           y3="3.45224"
                           yFract="0.79568204"
                           z3="7.70512"
                           zFract="0.35182429"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36581"
                           xFract="0.44871553"
                           y3="1.95062"
                           yFract="0.44958442"
                           z3="8.5735"
                           zFract="0.40446979"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83958"
                           xFract="0.94258708"
                           y3="1.95513"
                           yFract="0.45062389"
                           z3="8.72877"
                           zFract="0.40465103"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59916"
                           xFract="0.44867836"
                           y3="4.09787"
                           yFract="0.94448867"
                           z3="8.72684"
                           zFract="0.40455761"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03115"
                           xFract="0.13728052"
                           y3="0.59923"
                           yFract="0.13811223"
                           z3="5.20429"
                           zFract="0.2495497"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.2817"
                           xFract="0.13728474"
                           y3="2.77606"
                           yFract="0.63983416"
                           z3="5.35774"
                           zFract="0.24954051"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5412"
                           xFract="0.63891591"
                           y3="0.59927"
                           yFract="0.13812145"
                           z3="5.35788"
                           zFract="0.24954855"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78476"
                           xFract="0.63803866"
                           y3="2.77161"
                           yFract="0.63880851"
                           z3="5.48389"
                           zFract="0.24823052"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16637"
                           xFract="0.28838614"
                           y3="1.2592"
                           yFract="0.29022398"
                           z3="7.39354"
                           zFract="0.35172935"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37266"
                           xFract="0.27773893"
                           y3="3.45176"
                           yFract="0.79557141"
                           z3="7.54855"
                           zFract="0.35190106"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67055"
                           xFract="0.79438224"
                           y3="1.21104"
                           yFract="0.27912393"
                           z3="7.54861"
                           zFract="0.35190106"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95654"
                           xFract="0.79407663"
                           y3="3.45226"
                           yFract="0.79568665"
                           z3="7.70504"
                           zFract="0.35182024"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36582"
                           xFract="0.44871638"
                           y3="1.95063"
                           yFract="0.44958672"
                           z3="8.57363"
                           zFract="0.40447608"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83955"
                           xFract="0.94257994"
                           y3="1.95514"
                           yFract="0.4506262"
                           z3="8.7289"
                           zFract="0.40465743"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59915"
                           xFract="0.44867981"
                           y3="4.09784"
                           yFract="0.94448176"
                           z3="8.72696"
                           zFract="0.40456354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03115"
                           xFract="0.13728052"
                           y3="0.59923"
                           yFract="0.13811223"
                           z3="5.20423"
                           zFract="0.24954677"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28167"
                           xFract="0.13728218"
                           y3="2.77603"
                           yFract="0.63982725"
                           z3="5.35768"
                           zFract="0.24953772"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54116"
                           xFract="0.63890448"
                           y3="0.5993"
                           yFract="0.13812836"
                           z3="5.35783"
                           zFract="0.24954618"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78475"
                           xFract="0.63803666"
                           y3="2.77161"
                           yFract="0.63880851"
                           z3="5.48379"
                           zFract="0.24822567"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16633"
                           xFract="0.28838389"
                           y3="1.25915"
                           yFract="0.29021245"
                           z3="7.39378"
                           zFract="0.35174126"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37236"
                           xFract="0.27766175"
                           y3="3.45191"
                           yFract="0.79560598"
                           z3="7.54856"
                           zFract="0.35190219"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67055"
                           xFract="0.79442127"
                           y3="1.2107"
                           yFract="0.27904556"
                           z3="7.5486"
                           zFract="0.35190116"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95683"
                           xFract="0.79411277"
                           y3="3.45245"
                           yFract="0.79573044"
                           z3="7.70508"
                           zFract="0.351821"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36591"
                           xFract="0.44873093"
                           y3="1.95066"
                           yFract="0.44959364"
                           z3="8.57363"
                           zFract="0.40447576"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83962"
                           xFract="0.94259622"
                           y3="1.95512"
                           yFract="0.45062159"
                           z3="8.72858"
                           zFract="0.40464166"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59917"
                           xFract="0.44870103"
                           y3="4.09769"
                           yFract="0.94444718"
                           z3="8.72691"
                           zFract="0.40456131"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03116"
                           xFract="0.13728137"
                           y3="0.59924"
                           yFract="0.13811453"
                           z3="5.20406"
                           zFract="0.24953844"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28157"
                           xFract="0.13727138"
                           y3="2.77595"
                           yFract="0.63980881"
                           z3="5.35751"
                           zFract="0.24952987"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54107"
                           xFract="0.63887845"
                           y3="0.59937"
                           yFract="0.13814449"
                           z3="5.35767"
                           zFract="0.24953853"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78471"
                           xFract="0.63802637"
                           y3="2.77163"
                           yFract="0.63881312"
                           z3="5.48349"
                           zFract="0.24821113"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.1662"
                           xFract="0.28837398"
                           y3="1.25901"
                           yFract="0.29018019"
                           z3="7.39448"
                           zFract="0.35177601"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37144"
                           xFract="0.27742622"
                           y3="3.45236"
                           yFract="0.7957097"
                           z3="7.5486"
                           zFract="0.3519061"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67057"
                           xFract="0.79454582"
                           y3="1.20965"
                           yFract="0.27880355"
                           z3="7.54859"
                           zFract="0.35190243"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95768"
                           xFract="0.79421721"
                           y3="3.45302"
                           yFract="0.79586182"
                           z3="7.70517"
                           zFract="0.35182186"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36619"
                           xFract="0.44877885"
                           y3="1.95073"
                           yFract="0.44960977"
                           z3="8.57361"
                           zFract="0.40447383"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83982"
                           xFract="0.94264423"
                           y3="1.95505"
                           yFract="0.45060546"
                           z3="8.72762"
                           zFract="0.4045944"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59924"
                           xFract="0.44876898"
                           y3="4.09722"
                           yFract="0.94433886"
                           z3="8.72677"
                           zFract="0.40455508"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03116"
                           xFract="0.13728137"
                           y3="0.59924"
                           yFract="0.13811453"
                           z3="5.20404"
                           zFract="0.24953747"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28155"
                           xFract="0.13726853"
                           y3="2.77594"
                           yFract="0.63980651"
                           z3="5.35749"
                           zFract="0.24952898"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54105"
                           xFract="0.63887445"
                           y3="0.59937"
                           yFract="0.13814449"
                           z3="5.35765"
                           zFract="0.24953761"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78471"
                           xFract="0.63802637"
                           y3="2.77163"
                           yFract="0.63881312"
                           z3="5.48346"
                           zFract="0.24820967"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16618"
                           xFract="0.28837113"
                           y3="1.2590"
                           yFract="0.29017788"
                           z3="7.39457"
                           zFract="0.35178047"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37132"
                           xFract="0.27739535"
                           y3="3.45242"
                           yFract="0.79572353"
                           z3="7.5486"
                           zFract="0.35190636"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67057"
                           xFract="0.79456189"
                           y3="1.20951"
                           yFract="0.27877129"
                           z3="7.54859"
                           zFract="0.35190267"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9578"
                           xFract="0.794232"
                           y3="3.4531"
                           yFract="0.79588026"
                           z3="7.70519"
                           zFract="0.35182234"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36623"
                           xFract="0.44878569"
                           y3="1.95074"
                           yFract="0.44961207"
                           z3="8.57361"
                           zFract="0.40447369"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83985"
                           xFract="0.94265137"
                           y3="1.95504"
                           yFract="0.45060315"
                           z3="8.72749"
                           zFract="0.40458799"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59924"
                           xFract="0.44877587"
                           y3="4.09716"
                           yFract="0.94432503"
                           z3="8.72675"
                           zFract="0.40455421"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03116"
                           xFract="0.13728137"
                           y3="0.59924"
                           yFract="0.13811453"
                           z3="5.20398"
                           zFract="0.24953454"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.2815"
                           xFract="0.13726428"
                           y3="2.77589"
                           yFract="0.63979498"
                           z3="5.35744"
                           zFract="0.24952677"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54099"
                           xFract="0.63886017"
                           y3="0.59939"
                           yFract="0.1381491"
                           z3="5.35759"
                           zFract="0.24953483"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78467"
                           xFract="0.63801838"
                           y3="2.77163"
                           yFract="0.63881312"
                           z3="5.48343"
                           zFract="0.24820833"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16646"
                           xFract="0.2884489"
                           y3="1.25881"
                           yFract="0.29013409"
                           z3="7.39455"
                           zFract="0.35177899"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37127"
                           xFract="0.2773934"
                           y3="3.45235"
                           yFract="0.7957074"
                           z3="7.54867"
                           zFract="0.35191004"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67046"
                           xFract="0.7945468"
                           y3="1.20945"
                           yFract="0.27875746"
                           z3="7.54853"
                           zFract="0.35190018"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95783"
                           xFract="0.79422767"
                           y3="3.45319"
                           yFract="0.795901"
                           z3="7.70513"
                           zFract="0.35181917"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36638"
                           xFract="0.44882141"
                           y3="1.95069"
                           yFract="0.44960055"
                           z3="8.57352"
                           zFract="0.40446895"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83976"
                           xFract="0.94262535"
                           y3="1.95511"
                           yFract="0.45061928"
                           z3="8.7271"
                           zFract="0.40456913"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59926"
                           xFract="0.44879823"
                           y3="4.0970"
                           yFract="0.94428815"
                           z3="8.7267"
                           zFract="0.40455199"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03116"
                           xFract="0.13728251"
                           y3="0.59923"
                           yFract="0.13811223"
                           z3="5.20384"
                           zFract="0.24952773"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28138"
                           xFract="0.13725293"
                           y3="2.77578"
                           yFract="0.63976963"
                           z3="5.35732"
                           zFract="0.24952147"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54085"
                           xFract="0.63882645"
                           y3="0.59944"
                           yFract="0.13816063"
                           z3="5.35744"
                           zFract="0.24952785"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78458"
                           xFract="0.63799809"
                           y3="2.77165"
                           yFract="0.63881773"
                           z3="5.48337"
                           zFract="0.24820564"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16711"
                           xFract="0.28862818"
                           y3="1.25838"
                           yFract="0.29003498"
                           z3="7.39449"
                           zFract="0.35177487"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37116"
                           xFract="0.27739093"
                           y3="3.45218"
                           yFract="0.79566821"
                           z3="7.54881"
                           zFract="0.35191748"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67021"
                           xFract="0.79451176"
                           y3="1.20932"
                           yFract="0.2787275"
                           z3="7.5484"
                           zFract="0.35189481"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95791"
                           xFract="0.79421955"
                           y3="3.4534"
                           yFract="0.7959494"
                           z3="7.70501"
                           zFract="0.35181272"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36674"
                           xFract="0.44890714"
                           y3="1.95057"
                           yFract="0.44957289"
                           z3="8.57333"
                           zFract="0.40445882"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83956"
                           xFract="0.94256816"
                           y3="1.95526"
                           yFract="0.45065386"
                           z3="8.72622"
                           zFract="0.40452657"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59931"
                           xFract="0.44885185"
                           y3="4.09662"
                           yFract="0.94420057"
                           z3="8.72659"
                           zFract="0.40454714"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03116"
                           xFract="0.13728251"
                           y3="0.59923"
                           yFract="0.13811223"
                           z3="5.20387"
                           zFract="0.2495292"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28141"
                           xFract="0.13725548"
                           y3="2.77581"
                           yFract="0.63977654"
                           z3="5.35734"
                           zFract="0.24952231"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54088"
                           xFract="0.63883359"
                           y3="0.59943"
                           yFract="0.13815832"
                           z3="5.35747"
                           zFract="0.24952924"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.7846"
                           xFract="0.63800324"
                           y3="2.77164"
                           yFract="0.63881543"
                           z3="5.48338"
                           zFract="0.24820608"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16696"
                           xFract="0.28858672"
                           y3="1.25848"
                           yFract="0.29005803"
                           z3="7.39451"
                           zFract="0.35177612"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37118"
                           xFract="0.27739033"
                           y3="3.45222"
                           yFract="0.79567743"
                           z3="7.54878"
                           zFract="0.35191589"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67027"
                           xFract="0.79452031"
                           y3="1.20935"
                           yFract="0.27873441"
                           z3="7.54843"
                           zFract="0.35189604"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95789"
                           xFract="0.79422129"
                           y3="3.45335"
                           yFract="0.79593788"
                           z3="7.70504"
                           zFract="0.35181433"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36666"
                           xFract="0.4488877"
                           y3="1.9506"
                           yFract="0.44957981"
                           z3="8.57337"
                           zFract="0.40446095"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83961"
                           xFract="0.94258159"
                           y3="1.95523"
                           yFract="0.45064694"
                           z3="8.72643"
                           zFract="0.40453671"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.5993"
                           xFract="0.44883952"
                           y3="4.09671"
                           yFract="0.94422131"
                           z3="8.72661"
                           zFract="0.40454799"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03115"
                           xFract="0.13728281"
                           y3="0.59921"
                           yFract="0.13810762"
                           z3="5.20383"
                           zFract="0.24952731"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28133"
                           xFract="0.13724638"
                           y3="2.77575"
                           yFract="0.63976271"
                           z3="5.35728"
                           zFract="0.24951972"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54082"
                           xFract="0.6388193"
                           y3="0.59945"
                           yFract="0.13816293"
                           z3="5.35729"
                           zFract="0.24952061"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78453"
                           xFract="0.63798695"
                           y3="2.77166"
                           yFract="0.63882004"
                           z3="5.48337"
                           zFract="0.24820577"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16717"
                           xFract="0.28865395"
                           y3="1.25826"
                           yFract="0.29000732"
                           z3="7.39432"
                           zFract="0.35176661"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37124"
                           xFract="0.27741495"
                           y3="3.45211"
                           yFract="0.79565208"
                           z3="7.54875"
                           zFract="0.35191444"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67029"
                           xFract="0.7945289"
                           y3="1.20931"
                           yFract="0.27872519"
                           z3="7.54812"
                           zFract="0.35188094"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95789"
                           xFract="0.79422014"
                           y3="3.45336"
                           yFract="0.79594018"
                           z3="7.70479"
                           zFract="0.35180213"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36663"
                           xFract="0.44889549"
                           y3="1.95048"
                           yFract="0.44955215"
                           z3="8.57347"
                           zFract="0.40446613"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.8397"
                           xFract="0.94261451"
                           y3="1.9551"
                           yFract="0.45061698"
                           z3="8.7260"
                           zFract="0.40451571"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59931"
                           xFract="0.44886448"
                           y3="4.09651"
                           yFract="0.94417521"
                           z3="8.72663"
                           zFract="0.40454928"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03111"
                           xFract="0.13728171"
                           y3="0.59915"
                           yFract="0.13809379"
                           z3="5.2037"
                           zFract="0.2495212"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28109"
                           xFract="0.13721679"
                           y3="2.77559"
                           yFract="0.63972584"
                           z3="5.3571"
                           zFract="0.24951194"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54063"
                           xFract="0.63877559"
                           y3="0.5995"
                           yFract="0.13817446"
                           z3="5.35676"
                           zFract="0.24949526"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78431"
                           xFract="0.63793839"
                           y3="2.7717"
                           yFract="0.63882926"
                           z3="5.48334"
                           zFract="0.2482049"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.1678"
                           xFract="0.28885333"
                           y3="1.25762"
                           yFract="0.28985982"
                           z3="7.39377"
                           zFract="0.35173903"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37139"
                           xFract="0.27748167"
                           y3="3.45179"
                           yFract="0.79557833"
                           z3="7.54866"
                           zFract="0.35191016"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67034"
                           xFract="0.79455037"
                           y3="1.20921"
                           yFract="0.27870214"
                           z3="7.54721"
                           zFract="0.35183661"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95787"
                           xFract="0.7942127"
                           y3="3.45339"
                           yFract="0.7959471"
                           z3="7.70405"
                           zFract="0.35176607"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36654"
                           xFract="0.44892113"
                           y3="1.9501"
                           yFract="0.44946457"
                           z3="8.57378"
                           zFract="0.40448216"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83998"
                           xFract="0.94271524"
                           y3="1.95471"
                           yFract="0.45052709"
                           z3="8.72471"
                           zFract="0.40445267"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59935"
                           xFract="0.44894021"
                           y3="4.09592"
                           yFract="0.94403923"
                           z3="8.72669"
                           zFract="0.4045531"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03104"
                           xFract="0.13728035"
                           y3="0.59904"
                           yFract="0.13806843"
                           z3="5.20344"
                           zFract="0.24950892"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28062"
                           xFract="0.13716074"
                           y3="2.77526"
                           yFract="0.63964978"
                           z3="5.35673"
                           zFract="0.24949588"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54025"
                           xFract="0.63868702"
                           y3="0.59961"
                           yFract="0.13819981"
                           z3="5.35569"
                           zFract="0.24944405"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78388"
                           xFract="0.63784212"
                           y3="2.77179"
                           yFract="0.63885"
                           z3="5.48327"
                           zFract="0.24820261"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16906"
                           xFract="0.28925325"
                           y3="1.25633"
                           yFract="0.28956249"
                           z3="7.39267"
                           zFract="0.35168388"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.3717"
                           xFract="0.27761596"
                           y3="3.45116"
                           yFract="0.79543312"
                           z3="7.54848"
                           zFract="0.35190155"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67044"
                           xFract="0.79459447"
                           y3="1.2090"
                           yFract="0.27865374"
                           z3="7.54537"
                           zFract="0.351747"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95783"
                           xFract="0.79419896"
                           y3="3.45344"
                           yFract="0.79595862"
                           z3="7.70257"
                           zFract="0.35169397"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36638"
                           xFract="0.44897526"
                           y3="1.94935"
                           yFract="0.4492917"
                           z3="8.57439"
                           zFract="0.40451366"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84054"
                           xFract="0.94291556"
                           y3="1.95394"
                           yFract="0.45034962"
                           z3="8.72214"
                           zFract="0.40432707"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59943"
                           xFract="0.44909168"
                           y3="4.09474"
                           yFract="0.94376726"
                           z3="8.7268"
                           zFract="0.40456026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.0311"
                           xFract="0.137282"
                           y3="0.59913"
                           yFract="0.13808918"
                           z3="5.20366"
                           zFract="0.24951931"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28102"
                           xFract="0.13720854"
                           y3="2.77554"
                           yFract="0.63971431"
                           z3="5.35704"
                           zFract="0.24950931"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54057"
                           xFract="0.6387613"
                           y3="0.59952"
                           yFract="0.13817907"
                           z3="5.35659"
                           zFract="0.24948712"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78424"
                           xFract="0.63792326"
                           y3="2.77171"
                           yFract="0.63883156"
                           z3="5.48333"
                           zFract="0.2482046"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.1680"
                           xFract="0.28891626"
                           y3="1.25742"
                           yFract="0.28981372"
                           z3="7.3936"
                           zFract="0.35173049"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37144"
                           xFract="0.27750315"
                           y3="3.45169"
                           yFract="0.79555528"
                           z3="7.54863"
                           zFract="0.35190872"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67035"
                           xFract="0.79455581"
                           y3="1.20918"
                           yFract="0.27869523"
                           z3="7.54692"
                           zFract="0.3518225"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95786"
                           xFract="0.79420955"
                           y3="3.4534"
                           yFract="0.7959494"
                           z3="7.70382"
                           zFract="0.35175487"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36652"
                           xFract="0.44892976"
                           y3="1.94999"
                           yFract="0.44943921"
                           z3="8.57387"
                           zFract="0.4044868"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84007"
                           xFract="0.942747"
                           y3="1.95459"
                           yFract="0.45049943"
                           z3="8.72431"
                           zFract="0.40443311"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59936"
                           xFract="0.44896288"
                           y3="4.09574"
                           yFract="0.94399774"
                           z3="8.72671"
                           zFract="0.40455436"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03102"
                           xFract="0.1372752"
                           y3="0.59905"
                           yFract="0.13807074"
                           z3="5.20362"
                           zFract="0.24951774"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28096"
                           xFract="0.13719769"
                           y3="2.77553"
                           yFract="0.63971201"
                           z3="5.35694"
                           zFract="0.24950464"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54058"
                           xFract="0.63876445"
                           y3="0.59951"
                           yFract="0.13817676"
                           z3="5.35617"
                           zFract="0.24946664"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78409"
                           xFract="0.63789328"
                           y3="2.77171"
                           yFract="0.63883156"
                           z3="5.48321"
                           zFract="0.2481992"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16788"
                           xFract="0.2889118"
                           y3="1.25725"
                           yFract="0.28977454"
                           z3="7.39343"
                           zFract="0.35172286"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37146"
                           xFract="0.27754618"
                           y3="3.45135"
                           yFract="0.79547691"
                           z3="7.54857"
                           zFract="0.35190632"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67028"
                           xFract="0.79453953"
                           y3="1.2092"
                           yFract="0.27869984"
                           z3="7.54661"
                           zFract="0.35180757"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95787"
                           xFract="0.79425518"
                           y3="3.45302"
                           yFract="0.79586182"
                           z3="7.70337"
                           zFract="0.35173356"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36663"
                           xFract="0.44898848"
                           y3="1.94967"
                           yFract="0.44936546"
                           z3="8.57394"
                           zFract="0.40449043"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84046"
                           xFract="0.94286398"
                           y3="1.95425"
                           yFract="0.45042107"
                           z3="8.72382"
                           zFract="0.40440865"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.5997"
                           xFract="0.44904461"
                           y3="4.09562"
                           yFract="0.94397009"
                           z3="8.72655"
                           zFract="0.40454575"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03099"
                           xFract="0.1372715"
                           y3="0.59903"
                           yFract="0.13806613"
                           z3="5.20361"
                           zFract="0.24951738"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28094"
                           xFract="0.13719484"
                           y3="2.77552"
                           yFract="0.6397097"
                           z3="5.35691"
                           zFract="0.24950325"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54058"
                           xFract="0.6387656"
                           y3="0.5995"
                           yFract="0.13817446"
                           z3="5.35603"
                           zFract="0.24945983"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78404"
                           xFract="0.63788329"
                           y3="2.77171"
                           yFract="0.63883156"
                           z3="5.48318"
                           zFract="0.24819788"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16784"
                           xFract="0.28891069"
                           y3="1.25719"
                           yFract="0.28976071"
                           z3="7.39338"
                           zFract="0.35172064"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37147"
                           xFract="0.27756195"
                           y3="3.45123"
                           yFract="0.79544925"
                           z3="7.54855"
                           zFract="0.35190553"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67025"
                           xFract="0.79453238"
                           y3="1.20921"
                           yFract="0.27870214"
                           z3="7.5465"
                           zFract="0.35180228"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95788"
                           xFract="0.7942721"
                           y3="3.45289"
                           yFract="0.79583186"
                           z3="7.70322"
                           zFract="0.35172645"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36666"
                           xFract="0.44900711"
                           y3="1.94956"
                           yFract="0.4493401"
                           z3="8.57397"
                           zFract="0.40449199"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.8406"
                           xFract="0.94290459"
                           y3="1.95414"
                           yFract="0.45039572"
                           z3="8.72365"
                           zFract="0.40440014"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59981"
                           xFract="0.44907003"
                           y3="4.09559"
                           yFract="0.94396317"
                           z3="8.72649"
                           zFract="0.40454255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.0310"
                           xFract="0.13727235"
                           y3="0.59904"
                           yFract="0.13806843"
                           z3="5.20362"
                           zFract="0.24951782"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28095"
                           xFract="0.13719684"
                           y3="2.77552"
                           yFract="0.6397097"
                           z3="5.35692"
                           zFract="0.24950371"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54058"
                           xFract="0.6387656"
                           y3="0.5995"
                           yFract="0.13817446"
                           z3="5.3561"
                           zFract="0.24946324"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78406"
                           xFract="0.63788728"
                           y3="2.77171"
                           yFract="0.63883156"
                           z3="5.48319"
                           zFract="0.24819831"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16786"
                           xFract="0.28891125"
                           y3="1.25722"
                           yFract="0.28976762"
                           z3="7.39341"
                           zFract="0.35172199"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37146"
                           xFract="0.27755307"
                           y3="3.45129"
                           yFract="0.79546308"
                           z3="7.54856"
                           zFract="0.35190594"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67026"
                           xFract="0.79453438"
                           y3="1.20921"
                           yFract="0.27870214"
                           z3="7.54655"
                           zFract="0.35180468"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95788"
                           xFract="0.79426407"
                           y3="3.45296"
                           yFract="0.79584799"
                           z3="7.7033"
                           zFract="0.35173023"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36664"
                           xFract="0.44899737"
                           y3="1.94961"
                           yFract="0.44935163"
                           z3="8.57396"
                           zFract="0.40449148"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84053"
                           xFract="0.94288486"
                           y3="1.95419"
                           yFract="0.45040724"
                           z3="8.72373"
                           zFract="0.40440416"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59975"
                           xFract="0.44905689"
                           y3="4.0956"
                           yFract="0.94396548"
                           z3="8.72652"
                           zFract="0.40454417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03094"
                           xFract="0.13727414"
                           y3="0.59892"
                           yFract="0.13804078"
                           z3="5.20361"
                           zFract="0.24951772"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28096"
                           xFract="0.13719655"
                           y3="2.77554"
                           yFract="0.63971431"
                           z3="5.35683"
                           zFract="0.24949926"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54065"
                           xFract="0.63878418"
                           y3="0.59946"
                           yFract="0.13816524"
                           z3="5.35573"
                           zFract="0.24944507"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78394"
                           xFract="0.63786904"
                           y3="2.77166"
                           yFract="0.63882004"
                           z3="5.4830"
                           zFract="0.2481895"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16784"
                           xFract="0.28892791"
                           y3="1.25704"
                           yFract="0.28972614"
                           z3="7.39326"
                           zFract="0.35171505"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37149"
                           xFract="0.2775981"
                           y3="3.45095"
                           yFract="0.79538472"
                           z3="7.54865"
                           zFract="0.35191083"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67016"
                           xFract="0.79452817"
                           y3="1.20909"
                           yFract="0.27867448"
                           z3="7.54638"
                           zFract="0.3517969"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95803"
                           xFract="0.7943503"
                           y3="3.45247"
                           yFract="0.79573505"
                           z3="7.70285"
                           zFract="0.35170869"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36665"
                           xFract="0.44900166"
                           y3="1.94959"
                           yFract="0.44934702"
                           z3="8.57366"
                           zFract="0.40447686"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84063"
                           xFract="0.94293814"
                           y3="1.9539"
                           yFract="0.4503404"
                           z3="8.72383"
                           zFract="0.40440924"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.60001"
                           xFract="0.44912149"
                           y3="4.09549"
                           yFract="0.94394012"
                           z3="8.7260"
                           zFract="0.40451824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03092"
                           xFract="0.13727473"
                           y3="0.59888"
                           yFract="0.13803156"
                           z3="5.20361"
                           zFract="0.24951784"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28096"
                           xFract="0.13719655"
                           y3="2.77554"
                           yFract="0.63971431"
                           z3="5.3568"
                           zFract="0.24949779"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54067"
                           xFract="0.63878933"
                           y3="0.59945"
                           yFract="0.13816293"
                           z3="5.35562"
                           zFract="0.24943966"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.7839"
                           xFract="0.63786334"
                           y3="2.77164"
                           yFract="0.63881543"
                           z3="5.48295"
                           zFract="0.24818721"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16784"
                           xFract="0.28893366"
                           y3="1.25699"
                           yFract="0.28971461"
                           z3="7.39322"
                           zFract="0.35171319"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.3715"
                           xFract="0.27761158"
                           y3="3.45085"
                           yFract="0.79536167"
                           z3="7.54867"
                           zFract="0.35191194"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67013"
                           xFract="0.79452677"
                           y3="1.20905"
                           yFract="0.27866526"
                           z3="7.54633"
                           zFract="0.35179462"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95807"
                           xFract="0.79437552"
                           y3="3.45232"
                           yFract="0.79570048"
                           z3="7.70272"
                           zFract="0.35170249"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36665"
                           xFract="0.44900281"
                           y3="1.94958"
                           yFract="0.44934471"
                           z3="8.57357"
                           zFract="0.40447249"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.84066"
                           xFract="0.94295447"
                           y3="1.95381"
                           yFract="0.45031966"
                           z3="8.72385"
                           zFract="0.40441028"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.60009"
                           xFract="0.44914092"
                           y3="4.09546"
                           yFract="0.94393321"
                           z3="8.72585"
                           zFract="0.40451075"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="1.03093"
                           xFract="0.13728706"
                           y3="0.59879"
                           yFract="0.13801081"
                           z3="5.20364"
                           zFract="0.24951943"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28102"
                           xFract="0.13721083"
                           y3="2.77552"
                           yFract="0.6397097"
                           z3="5.35671"
                           zFract="0.24949326"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54075"
                           xFract="0.63881105"
                           y3="0.5994"
                           yFract="0.13815141"
                           z3="5.35545"
                           zFract="0.24943122"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78392"
                           xFract="0.63787538"
                           y3="2.77157"
                           yFract="0.6387993"
                           z3="5.48278"
                           zFract="0.24817899"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16793"
                           xFract="0.28895968"
                           y3="1.25692"
                           yFract="0.28969848"
                           z3="7.39299"
                           zFract="0.35170183"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37147"
                           xFract="0.27759754"
                           y3="3.45092"
                           yFract="0.79537781"
                           z3="7.54859"
                           zFract="0.35190801"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67026"
                           xFract="0.79458605"
                           y3="1.20876"
                           yFract="0.27859842"
                           z3="7.54634"
                           zFract="0.35179522"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95821"
                           xFract="0.79444827"
                           y3="3.45193"
                           yFract="0.79561059"
                           z3="7.70239"
                           zFract="0.35168667"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36663"
                           xFract="0.44902178"
                           y3="1.94938"
                           yFract="0.44929862"
                           z3="8.57338"
                           zFract="0.40446364"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.8402"
                           xFract="0.94289468"
                           y3="1.95353"
                           yFract="0.45025512"
                           z3="8.72404"
                           zFract="0.4044214"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.60007"
                           xFract="0.44917596"
                           y3="4.09512"
                           yFract="0.94385484"
                           z3="8.72533"
                           zFract="0.40448605"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="Ni16O3">
                     <atomArray count="16 3" elementType="Ni O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">987.0926000000001</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">-0.008 -0.003 -0.003 -0.003 -0.006 -0.006 -0.006 -0.006 -0.007 -0.007 -0.007 -0.006 -0.003 -0.002 -0.002 -0.002 0.001 0.001 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">-0.024 -0.025 -0.025 -0.025 -0.028 -0.028 -0.028 -0.029 -0.022 -0.023 -0.023 -0.022 -0.001 -0.005 -0.005 -0.005 0.014 0.015 0.015</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.747 0.776 0.776 0.776 0.713 0.713 0.713 0.692 0.658 0.657 0.657 0.731 0.079 0.157 0.157 0.155 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.715 0.749 0.749 0.749 0.678 0.679 0.679 0.657 0.628 0.628 0.628 0.703 0.075 0.150 0.150 0.148 0.015 0.015 0.015</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.075</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.274</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.159</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">8.810</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-66.54776238</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-66.54136834</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-66.54563103</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.1534</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.4288371E-05</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="1.03093"
                        xFract="0.13728706"
                        y3="0.59879"
                        yFract="0.13801081"
                        z3="5.20364"
                        zFract="0.24951943"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28102"
                        xFract="0.13721083"
                        y3="2.77552"
                        yFract="0.6397097"
                        z3="5.35671"
                        zFract="0.24949326"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.54075"
                        xFract="0.63881105"
                        y3="0.5994"
                        yFract="0.13815141"
                        z3="5.35545"
                        zFract="0.24943122"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78392"
                        xFract="0.63787538"
                        y3="2.77157"
                        yFract="0.6387993"
                        z3="5.48278"
                        zFract="0.24817899"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16793"
                        xFract="0.28895968"
                        y3="1.25692"
                        yFract="0.28969848"
                        z3="7.39299"
                        zFract="0.35170183"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.37147"
                        xFract="0.27759754"
                        y3="3.45092"
                        yFract="0.79537781"
                        z3="7.54859"
                        zFract="0.35190801"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.67026"
                        xFract="0.79458605"
                        y3="1.20876"
                        yFract="0.27859842"
                        z3="7.54634"
                        zFract="0.35179522"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.95821"
                        xFract="0.79444827"
                        y3="3.45193"
                        yFract="0.79561059"
                        z3="7.70239"
                        zFract="0.35168667"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.36663"
                        xFract="0.44902178"
                        y3="1.94938"
                        yFract="0.44929862"
                        z3="8.57338"
                        zFract="0.40446364"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.8402"
                        xFract="0.94289468"
                        y3="1.95353"
                        yFract="0.45025512"
                        z3="8.72404"
                        zFract="0.4044214"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.60007"
                        xFract="0.44917596"
                        y3="4.09512"
                        yFract="0.94385484"
                        z3="8.72533"
                        zFract="0.40448605"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 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 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Ni16O3">
                  <atomArray count="16 3" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">987.0926000000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
