<?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">2025-04-23T04:45:42.000</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">178.7120</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">
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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"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.8388"
                           xFract="0.94242201"
                           y3="1.95521"
                           yFract="0.45064233"
                           z3="8.73199"
                           zFract="0.40481016"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59896"
                           xFract="0.44871991"
                           y3="4.09716"
                           yFract="0.94432503"
                           z3="8.72995"
                           zFract="0.40471102"/>
                  </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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.52699"
                           xFract="0.33710467"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.27507"
                           xFract="0.83710435"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.6514"
                           xFract="0.48710269"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.89765"
                           xFract="0.48710518"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999509"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="7.39948"
                           xFract="0.98710238"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.14999513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="1.03108"
                           xFract="0.13727112"
                           y3="0.59919"
                           yFract="0.13810301"
                           z3="5.20505"
                           zFract="0.24958702"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28168"
                           xFract="0.13727615"
                           y3="2.7761"
                           yFract="0.63984338"
                           z3="5.35852"
                           zFract="0.24957851"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5412"
                           xFract="0.63892051"
                           y3="0.59923"
                           yFract="0.13811223"
                           z3="5.35865"
                           zFract="0.24958615"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78474"
                           xFract="0.63803466"
                           y3="2.77161"
                           yFract="0.63880851"
                           z3="5.48425"
                           zFract="0.24824812"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16684"
                           xFract="0.2884353"
                           y3="1.25959"
                           yFract="0.29031387"
                           z3="7.38542"
                           zFract="0.35133151"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37121"
                           xFract="0.27730678"
                           y3="3.4530"
                           yFract="0.79585721"
                           z3="7.54457"
                           zFract="0.35170926"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67086"
                           xFract="0.7946497"
                           y3="1.20925"
                           yFract="0.27871136"
                           z3="7.54473"
                           zFract="0.35171412"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95851"
                           xFract="0.7943452"
                           y3="3.45335"
                           yFract="0.79593788"
                           z3="7.70134"
                           zFract="0.35163214"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36642"
                           xFract="0.4488007"
                           y3="1.95094"
                           yFract="0.44965817"
                           z3="8.57982"
                           zFract="0.40477546"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83816"
                           xFract="0.94226999"
                           y3="1.95542"
                           yFract="0.45069073"
                           z3="8.73502"
                           zFract="0.40495939"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59878"
                           xFract="0.44875856"
                           y3="4.09651"
                           yFract="0.94417521"
                           z3="8.73299"
                           zFract="0.40486085"/>
                  </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="1.03106"
                           xFract="0.13726827"
                           y3="0.59918"
                           yFract="0.1381007"
                           z3="5.20592"
                           zFract="0.2496295"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.2816"
                           xFract="0.1372636"
                           y3="2.77607"
                           yFract="0.63983647"
                           z3="5.35941"
                           zFract="0.24962218"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54114"
                           xFract="0.63891311"
                           y3="0.59919"
                           yFract="0.13810301"
                           z3="5.35956"
                           zFract="0.24963075"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78477"
                           xFract="0.63804066"
                           y3="2.77161"
                           yFract="0.63880851"
                           z3="5.48418"
                           zFract="0.24824462"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16739"
                           xFract="0.2885257"
                           y3="1.25976"
                           yFract="0.29035305"
                           z3="7.3758"
                           zFract="0.35086069"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.36945"
                           xFract="0.27682071"
                           y3="3.45417"
                           yFract="0.79612687"
                           z3="7.5399"
                           zFract="0.35148487"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67108"
                           xFract="0.7949474"
                           y3="1.20704"
                           yFract="0.27820199"
                           z3="7.53993"
                           zFract="0.35148332"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.96078"
                           xFract="0.79464272"
                           y3="3.45471"
                           yFract="0.79625134"
                           z3="7.69679"
                           zFract="0.35140125"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36712"
                           xFract="0.44889009"
                           y3="1.95138"
                           yFract="0.44975958"
                           z3="8.58728"
                           zFract="0.40513622"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83657"
                           xFract="0.94189368"
                           y3="1.95593"
                           yFract="0.45080828"
                           z3="8.74249"
                           zFract="0.40532734"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59833"
                           xFract="0.44885117"
                           y3="4.09492"
                           yFract="0.94380875"
                           z3="8.74048"
                           zFract="0.40523"/>
                  </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="1.03106"
                           xFract="0.13726827"
                           y3="0.59918"
                           yFract="0.1381007"
                           z3="5.20585"
                           zFract="0.24962609"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28161"
                           xFract="0.1372656"
                           y3="2.77607"
                           yFract="0.63983647"
                           z3="5.35934"
                           zFract="0.24961874"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54115"
                           xFract="0.63891396"
                           y3="0.5992"
                           yFract="0.13810531"
                           z3="5.35949"
                           zFract="0.24962729"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78477"
                           xFract="0.63804066"
                           y3="2.77161"
                           yFract="0.63880851"
                           z3="5.48419"
                           zFract="0.24824511"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16734"
                           xFract="0.28851685"
                           y3="1.25975"
                           yFract="0.29035074"
                           z3="7.37654"
                           zFract="0.35089692"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.36958"
                           xFract="0.27685702"
                           y3="3.45408"
                           yFract="0.79610613"
                           z3="7.54026"
                           zFract="0.35150219"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67106"
                           xFract="0.79492388"
                           y3="1.20721"
                           yFract="0.27824118"
                           z3="7.5403"
                           zFract="0.35150112"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.96061"
                           xFract="0.79462023"
                           y3="3.45461"
                           yFract="0.79622829"
                           z3="7.69714"
                           zFract="0.35141899"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36706"
                           xFract="0.44888154"
                           y3="1.95135"
                           yFract="0.44975267"
                           z3="8.5867"
                           zFract="0.40510818"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.8367"
                           xFract="0.94192425"
                           y3="1.95589"
                           yFract="0.45079906"
                           z3="8.74191"
                           zFract="0.40529876"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59836"
                           xFract="0.44884339"
                           y3="4.09504"
                           yFract="0.94383641"
                           z3="8.7399"
                           zFract="0.40520144"/>
                  </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="1.03103"
                           xFract="0.13726113"
                           y3="0.59919"
                           yFract="0.13810301"
                           z3="5.20591"
                           zFract="0.24962908"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.2816"
                           xFract="0.13726016"
                           y3="2.7761"
                           yFract="0.63984338"
                           z3="5.35944"
                           zFract="0.24962359"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54117"
                           xFract="0.63891795"
                           y3="0.5992"
                           yFract="0.13810531"
                           z3="5.3596"
                           zFract="0.24963259"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78478"
                           xFract="0.63804036"
                           y3="2.77163"
                           yFract="0.63881312"
                           z3="5.48409"
                           zFract="0.24824017"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16734"
                           xFract="0.28852374"
                           y3="1.25969"
                           yFract="0.29033692"
                           z3="7.37601"
                           zFract="0.35087119"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.3705"
                           xFract="0.27710977"
                           y3="3.45348"
                           yFract="0.79596784"
                           z3="7.54027"
                           zFract="0.35150096"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67103"
                           xFract="0.79479275"
                           y3="1.2083"
                           yFract="0.2784924"
                           z3="7.54027"
                           zFract="0.35149787"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95963"
                           xFract="0.79449211"
                           y3="3.45402"
                           yFract="0.7960923"
                           z3="7.69708"
                           zFract="0.35142001"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36697"
                           xFract="0.44882452"
                           y3="1.95169"
                           yFract="0.44983103"
                           z3="8.58701"
                           zFract="0.40512297"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83675"
                           xFract="0.94196754"
                           y3="1.9556"
                           yFract="0.45073222"
                           z3="8.74227"
                           zFract="0.40531665"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59836"
                           xFract="0.44886406"
                           y3="4.09486"
                           yFract="0.94379492"
                           z3="8.74055"
                           zFract="0.40523343"/>
                  </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="1.03096"
                           xFract="0.13724369"
                           y3="0.59922"
                           yFract="0.13810992"
                           z3="5.20605"
                           zFract="0.24963606"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28158"
                           xFract="0.13724812"
                           y3="2.77617"
                           yFract="0.63985952"
                           z3="5.35967"
                           zFract="0.24963474"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54122"
                           xFract="0.63892795"
                           y3="0.5992"
                           yFract="0.13810531"
                           z3="5.35987"
                           zFract="0.2496456"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78482"
                           xFract="0.63804491"
                           y3="2.77166"
                           yFract="0.63882004"
                           z3="5.48385"
                           zFract="0.2482283"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16732"
                           xFract="0.28853582"
                           y3="1.25955"
                           yFract="0.29030465"
                           z3="7.37473"
                           zFract="0.35080911"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37272"
                           xFract="0.27771877"
                           y3="3.45204"
                           yFract="0.79563595"
                           z3="7.54028"
                           zFract="0.35149732"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67096"
                           xFract="0.79447681"
                           y3="1.21093"
                           yFract="0.27909857"
                           z3="7.54018"
                           zFract="0.35148915"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95727"
                           xFract="0.79418349"
                           y3="3.4526"
                           yFract="0.79576502"
                           z3="7.69693"
                           zFract="0.35142219"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36674"
                           xFract="0.44868326"
                           y3="1.95252"
                           yFract="0.45002233"
                           z3="8.58776"
                           zFract="0.40515878"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83687"
                           xFract="0.94207303"
                           y3="1.95489"
                           yFract="0.45056858"
                           z3="8.74315"
                           zFract="0.40536041"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59836"
                           xFract="0.44891572"
                           y3="4.09441"
                           yFract="0.9436912"
                           z3="8.74213"
                           zFract="0.40531122"/>
                  </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="1.03095"
                           xFract="0.13724169"
                           y3="0.59922"
                           yFract="0.13810992"
                           z3="5.20607"
                           zFract="0.24963707"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28157"
                           xFract="0.13724383"
                           y3="2.77619"
                           yFract="0.63986413"
                           z3="5.35972"
                           zFract="0.24963718"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54124"
                           xFract="0.63893194"
                           y3="0.5992"
                           yFract="0.13810531"
                           z3="5.35993"
                           zFract="0.24964847"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78483"
                           xFract="0.63804576"
                           y3="2.77167"
                           yFract="0.63882234"
                           z3="5.4838"
                           zFract="0.24822582"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16731"
                           xFract="0.28853726"
                           y3="1.25952"
                           yFract="0.29029773"
                           z3="7.37446"
                           zFract="0.35079603"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.3732"
                           xFract="0.27785029"
                           y3="3.45173"
                           yFract="0.7955645"
                           z3="7.54028"
                           zFract="0.35149642"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67095"
                           xFract="0.79441051"
                           y3="1.21149"
                           yFract="0.27922764"
                           z3="7.54016"
                           zFract="0.35148724"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95676"
                           xFract="0.79411715"
                           y3="3.45229"
                           yFract="0.79569357"
                           z3="7.6969"
                           zFract="0.35142278"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36669"
                           xFract="0.4486526"
                           y3="1.9527"
                           yFract="0.45006382"
                           z3="8.58792"
                           zFract="0.40516641"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.8369"
                           xFract="0.94209625"
                           y3="1.95474"
                           yFract="0.45053401"
                           z3="8.74333"
                           zFract="0.40536936"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59835"
                           xFract="0.44892406"
                           y3="4.09432"
                           yFract="0.94367046"
                           z3="8.74247"
                           zFract="0.40532797"/>
                  </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="1.03091"
                           xFract="0.13723714"
                           y3="0.59919"
                           yFract="0.13810301"
                           z3="5.20619"
                           zFract="0.24964309"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28154"
                           xFract="0.1372298"
                           y3="2.77626"
                           yFract="0.63988026"
                           z3="5.35988"
                           zFract="0.24964494"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5413"
                           xFract="0.63894968"
                           y3="0.59915"
                           yFract="0.13809379"
                           z3="5.36009"
                           zFract="0.24965617"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78487"
                           xFract="0.63805031"
                           y3="2.7717"
                           yFract="0.63882926"
                           z3="5.48355"
                           zFract="0.24821346"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16741"
                           xFract="0.28859054"
                           y3="1.25923"
                           yFract="0.29023089"
                           z3="7.37495"
                           zFract="0.35082011"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37345"
                           xFract="0.27787844"
                           y3="3.45192"
                           yFract="0.79560829"
                           z3="7.54009"
                           zFract="0.35148608"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67083"
                           xFract="0.79436472"
                           y3="1.21168"
                           yFract="0.27927143"
                           z3="7.54009"
                           zFract="0.35148385"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95658"
                           xFract="0.79410759"
                           y3="3.45206"
                           yFract="0.79564056"
                           z3="7.69702"
                           zFract="0.35142957"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36625"
                           xFract="0.44859796"
                           y3="1.95241"
                           yFract="0.44999698"
                           z3="8.5881"
                           zFract="0.405177"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83707"
                           xFract="0.94215319"
                           y3="1.95454"
                           yFract="0.45048791"
                           z3="8.74348"
                           zFract="0.40537651"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.5982"
                           xFract="0.44886538"
                           y3="4.09457"
                           yFract="0.94372808"
                           z3="8.74298"
                           zFract="0.40535285"/>
                  </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="1.03089"
                           xFract="0.13723429"
                           y3="0.59918"
                           yFract="0.1381007"
                           z3="5.20624"
                           zFract="0.2496456"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28153"
                           xFract="0.13722435"
                           y3="2.77629"
                           yFract="0.63988717"
                           z3="5.35994"
                           zFract="0.24964784"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54133"
                           xFract="0.63895797"
                           y3="0.59913"
                           yFract="0.13808918"
                           z3="5.36014"
                           zFract="0.24965855"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78488"
                           xFract="0.63805116"
                           y3="2.77171"
                           yFract="0.63883156"
                           z3="5.48346"
                           zFract="0.24820903"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16745"
                           xFract="0.28861002"
                           y3="1.25913"
                           yFract="0.29020784"
                           z3="7.37512"
                           zFract="0.35082845"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37354"
                           xFract="0.27788954"
                           y3="3.45198"
                           yFract="0.79562212"
                           z3="7.54002"
                           zFract="0.3514823"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67079"
                           xFract="0.79434869"
                           y3="1.21175"
                           yFract="0.27928757"
                           z3="7.54007"
                           zFract="0.35148288"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95652"
                           xFract="0.79410478"
                           y3="3.45198"
                           yFract="0.79562212"
                           z3="7.69706"
                           zFract="0.35143183"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36609"
                           xFract="0.44857746"
                           y3="1.95231"
                           yFract="0.44997393"
                           z3="8.58817"
                           zFract="0.40518106"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83714"
                           xFract="0.94217521"
                           y3="1.95447"
                           yFract="0.45047178"
                           z3="8.74353"
                           zFract="0.40537885"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59814"
                           xFract="0.44884305"
                           y3="4.09466"
                           yFract="0.94374882"
                           z3="8.74316"
                           zFract="0.40536164"/>
                  </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="1.03086"
                           xFract="0.13723059"
                           y3="0.59916"
                           yFract="0.13809609"
                           z3="5.20632"
                           zFract="0.24964963"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28151"
                           xFract="0.13721462"
                           y3="2.77634"
                           yFract="0.6398987"
                           z3="5.36005"
                           zFract="0.24965318"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54137"
                           xFract="0.63897055"
                           y3="0.59909"
                           yFract="0.13807996"
                           z3="5.36026"
                           zFract="0.24966435"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78491"
                           xFract="0.63805486"
                           y3="2.77173"
                           yFract="0.63883617"
                           z3="5.48328"
                           zFract="0.24820013"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16752"
                           xFract="0.28864697"
                           y3="1.25893"
                           yFract="0.29016175"
                           z3="7.37547"
                           zFract="0.35084565"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37372"
                           xFract="0.27790944"
                           y3="3.45212"
                           yFract="0.79565438"
                           z3="7.53988"
                           zFract="0.3514747"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.6707"
                           xFract="0.79431578"
                           y3="1.21188"
                           yFract="0.27931753"
                           z3="7.54002"
                           zFract="0.35148049"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95639"
                           xFract="0.79409717"
                           y3="3.45182"
                           yFract="0.79558524"
                           z3="7.69715"
                           zFract="0.35143688"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36578"
                           xFract="0.44853847"
                           y3="1.95211"
                           yFract="0.44992784"
                           z3="8.58829"
                           zFract="0.40518818"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83726"
                           xFract="0.94221642"
                           y3="1.95432"
                           yFract="0.4504372"
                           z3="8.74364"
                           zFract="0.40538412"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59803"
                           xFract="0.4488004"
                           y3="4.09484"
                           yFract="0.94379031"
                           z3="8.74352"
                           zFract="0.40537921"/>
                  </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="1.0308"
                           xFract="0.1372232"
                           y3="0.59912"
                           yFract="0.13808687"
                           z3="5.20649"
                           zFract="0.24965816"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28146"
                           xFract="0.137192"
                           y3="2.77645"
                           yFract="0.63992405"
                           z3="5.36028"
                           zFract="0.24966435"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54147"
                           xFract="0.63899858"
                           y3="0.59902"
                           yFract="0.13806382"
                           z3="5.36048"
                           zFract="0.2496749"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78497"
                           xFract="0.63806111"
                           y3="2.77178"
                           yFract="0.6388477"
                           z3="5.48292"
                           zFract="0.24818232"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16767"
                           xFract="0.28872402"
                           y3="1.25852"
                           yFract="0.29006725"
                           z3="7.37616"
                           zFract="0.35087954"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37408"
                           xFract="0.27795039"
                           y3="3.45239"
                           yFract="0.79571661"
                           z3="7.53961"
                           zFract="0.35146"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67053"
                           xFract="0.7942508"
                           y3="1.21215"
                           yFract="0.27937976"
                           z3="7.53992"
                           zFract="0.35147565"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95614"
                           xFract="0.79408394"
                           y3="3.4515"
                           yFract="0.79551149"
                           z3="7.69731"
                           zFract="0.35144598"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36515"
                           xFract="0.44845964"
                           y3="1.9517"
                           yFract="0.44983334"
                           z3="8.58854"
                           zFract="0.40520295"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.8375"
                           xFract="0.94229768"
                           y3="1.95403"
                           yFract="0.45037036"
                           z3="8.74385"
                           zFract="0.40539414"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.5978"
                           xFract="0.44871311"
                           y3="4.0952"
                           yFract="0.94387328"
                           z3="8.74425"
                           zFract="0.40541485"/>
                  </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="1.03083"
                           xFract="0.1372269"
                           y3="0.59914"
                           yFract="0.13809148"
                           z3="5.20641"
                           zFract="0.24965414"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28148"
                           xFract="0.13720173"
                           y3="2.7764"
                           yFract="0.63991253"
                           z3="5.36018"
                           zFract="0.2496595"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54143"
                           xFract="0.63898714"
                           y3="0.59905"
                           yFract="0.13807074"
                           z3="5.36038"
                           zFract="0.24967009"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78494"
                           xFract="0.63805741"
                           y3="2.77176"
                           yFract="0.63884309"
                           z3="5.48308"
                           zFract="0.24819024"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.1676"
                           xFract="0.28868822"
                           y3="1.25871"
                           yFract="0.29011104"
                           z3="7.37585"
                           zFract="0.35086431"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37392"
                           xFract="0.27793334"
                           y3="3.45226"
                           yFract="0.79568665"
                           z3="7.53973"
                           zFract="0.35146655"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67061"
                           xFract="0.79428057"
                           y3="1.21203"
                           yFract="0.2793521"
                           z3="7.53997"
                           zFract="0.35147806"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95626"
                           xFract="0.79409071"
                           y3="3.45165"
                           yFract="0.79554606"
                           z3="7.69724"
                           zFract="0.35144195"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36544"
                           xFract="0.44849578"
                           y3="1.95189"
                           yFract="0.44987713"
                           z3="8.58843"
                           zFract="0.4051964"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83739"
                           xFract="0.94225962"
                           y3="1.95417"
                           yFract="0.45040263"
                           z3="8.74375"
                           zFract="0.40538935"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.5979"
                           xFract="0.44875146"
                           y3="4.09504"
                           yFract="0.94383641"
                           z3="8.74392"
                           zFract="0.40539875"/>
                  </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="1.03084"
                           xFract="0.1372266"
                           y3="0.59916"
                           yFract="0.13809609"
                           z3="5.2066"
                           zFract="0.24966333"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28147"
                           xFract="0.13720088"
                           y3="2.77639"
                           yFract="0.63991022"
                           z3="5.36051"
                           zFract="0.24967563"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54147"
                           xFract="0.63900202"
                           y3="0.59899"
                           yFract="0.13805691"
                           z3="5.36063"
                           zFract="0.24968226"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78499"
                           xFract="0.63806396"
                           y3="2.77179"
                           yFract="0.63885"
                           z3="5.48277"
                           zFract="0.24817493"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16755"
                           xFract="0.28870922"
                           y3="1.25844"
                           yFract="0.29004881"
                           z3="7.37626"
                           zFract="0.35088491"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37393"
                           xFract="0.27793763"
                           y3="3.45224"
                           yFract="0.79568204"
                           z3="7.53984"
                           zFract="0.35147192"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.67038"
                           xFract="0.79424149"
                           y3="1.21197"
                           yFract="0.27933827"
                           z3="7.54011"
                           zFract="0.35148567"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95619"
                           xFract="0.79408246"
                           y3="3.4516"
                           yFract="0.79553453"
                           z3="7.69771"
                           zFract="0.35146516"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36528"
                           xFract="0.44844888"
                           y3="1.95202"
                           yFract="0.44990709"
                           z3="8.58859"
                           zFract="0.40520445"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83734"
                           xFract="0.94224389"
                           y3="1.95422"
                           yFract="0.45041415"
                           z3="8.74371"
                           zFract="0.40538746"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59779"
                           xFract="0.44876851"
                           y3="4.0947"
                           yFract="0.94375804"
                           z3="8.74449"
                           zFract="0.40542744"/>
                  </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="1.03085"
                           xFract="0.137224"
                           y3="0.5992"
                           yFract="0.13810531"
                           z3="5.20704"
                           zFract="0.24968468"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28143"
                           xFract="0.13719748"
                           y3="2.77635"
                           yFract="0.639901"
                           z3="5.36126"
                           zFract="0.24971238"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54156"
                           xFract="0.63903493"
                           y3="0.59886"
                           yFract="0.13802695"
                           z3="5.36121"
                           zFract="0.24971049"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.78511"
                           xFract="0.63808105"
                           y3="2.77185"
                           yFract="0.63886383"
                           z3="5.48206"
                           zFract="0.24813986"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16742"
                           xFract="0.28875098"
                           y3="1.25785"
                           yFract="0.28991283"
                           z3="7.37719"
                           zFract="0.35093165"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37395"
                           xFract="0.27794622"
                           y3="3.4522"
                           yFract="0.79567282"
                           z3="7.54008"
                           zFract="0.35148362"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.66986"
                           xFract="0.79415134"
                           y3="1.21185"
                           yFract="0.27931062"
                           z3="7.54043"
                           zFract="0.35150303"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95603"
                           xFract="0.79406196"
                           y3="3.4515"
                           yFract="0.79551149"
                           z3="7.69877"
                           zFract="0.35151747"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36491"
                           xFract="0.44834049"
                           y3="1.95232"
                           yFract="0.44997624"
                           z3="8.58896"
                           zFract="0.40522307"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83723"
                           xFract="0.94220698"
                           y3="1.95435"
                           yFract="0.45044412"
                           z3="8.74361"
                           zFract="0.40538269"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59753"
                           xFract="0.44880381"
                           y3="4.09394"
                           yFract="0.94358287"
                           z3="8.74578"
                           zFract="0.40549241"/>
                  </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="1.03092"
                           xFract="0.13723455"
                           y3="0.59923"
                           yFract="0.13811223"
                           z3="5.20731"
                           zFract="0.24969758"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28144"
                           xFract="0.13722014"
                           y3="2.77617"
                           yFract="0.63985952"
                           z3="5.36176"
                           zFract="0.24973703"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.54151"
                           xFract="0.63903412"
                           y3="0.59878"
                           yFract="0.13800851"
                           z3="5.36151"
                           zFract="0.2497254"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.7851"
                           xFract="0.63808135"
                           y3="2.77183"
                           yFract="0.63885922"
                           z3="5.48218"
                           zFract="0.24814578"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16716"
                           xFract="0.28872772"
                           y3="1.2576"
                           yFract="0.28985521"
                           z3="7.37735"
                           zFract="0.35094065"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37375"
                           xFract="0.27792807"
                           y3="3.45201"
                           yFract="0.79562903"
                           z3="7.54049"
                           zFract="0.35150453"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.66974"
                           xFract="0.79414688"
                           y3="1.21168"
                           yFract="0.27927143"
                           z3="7.54076"
                           zFract="0.35151976"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95605"
                           xFract="0.79402463"
                           y3="3.45186"
                           yFract="0.79559446"
                           z3="7.69913"
                           zFract="0.35153434"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36486"
                           xFract="0.44829031"
                           y3="1.95267"
                           yFract="0.45005691"
                           z3="8.58941"
                           zFract="0.40524455"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83677"
                           xFract="0.9421426"
                           y3="1.95411"
                           yFract="0.4503888"
                           z3="8.74379"
                           zFract="0.40539325"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59776"
                           xFract="0.44887733"
                           y3="4.0937"
                           yFract="0.94352756"
                           z3="8.74585"
                           zFract="0.40549555"/>
                  </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="1.03092"
                           xFract="0.13723455"
                           y3="0.59923"
                           yFract="0.13811223"
                           z3="5.20734"
                           zFract="0.24969904"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.28144"
                           xFract="0.13722244"
                           y3="2.77615"
                           yFract="0.63985491"
                           z3="5.3618"
                           zFract="0.24973901"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5415"
                           xFract="0.63903327"
                           y3="0.59877"
                           yFract="0.1380062"
                           z3="5.36153"
                           zFract="0.24972642"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.7851"
                           xFract="0.63808135"
                           y3="2.77183"
                           yFract="0.63885922"
                           z3="5.48219"
                           zFract="0.24814626"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16714"
                           xFract="0.28872602"
                           y3="1.25758"
                           yFract="0.2898506"
                           z3="7.37736"
                           zFract="0.35094123"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.37374"
                           xFract="0.27792836"
                           y3="3.45199"
                           yFract="0.79562442"
                           z3="7.54052"
                           zFract="0.35150606"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.66973"
                           xFract="0.79414718"
                           y3="1.21166"
                           yFract="0.27926682"
                           z3="7.54079"
                           zFract="0.35152129"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.95605"
                           xFract="0.79402118"
                           y3="3.45189"
                           yFract="0.79560137"
                           z3="7.69916"
                           zFract="0.35153575"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.36486"
                           xFract="0.44828687"
                           y3="1.9527"
                           yFract="0.45006382"
                           z3="8.58945"
                           zFract="0.40524645"/>
                     <atom elementType="O"
                           id="a18"
                           x3="5.83673"
                           xFract="0.9421369"
                           y3="1.95409"
                           yFract="0.45038419"
                           z3="8.7438"
                           zFract="0.40539389"/>
                     <atom elementType="O"
                           id="a19"
                           x3="4.59777"
                           xFract="0.44888162"
                           y3="4.09368"
                           yFract="0.94352295"
                           z3="8.74586"
                           zFract="0.40549604"/>
                  </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 -0.005 -0.005 -0.005 -0.007 -0.007 -0.007 -0.006 -0.007 -0.007 -0.007 -0.007 -0.004 -0.003 -0.003 -0.003 0.001 0.001 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">-0.026 -0.026 -0.026 -0.026 -0.028 -0.028 -0.028 -0.027 -0.023 -0.023 -0.023 -0.022 -0.000 -0.007 -0.007 -0.007 0.016 0.016 0.016</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.660 0.675 0.675 0.676 0.693 0.693 0.693 0.658 0.637 0.636 0.636 0.713 0.179 0.135 0.136 0.132 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.626 0.645 0.645 0.645 0.659 0.659 0.659 0.625 0.607 0.606 0.606 0.684 0.175 0.126 0.126 0.122 0.017 0.017 0.018</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.085</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.277</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">8.628</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">8.267</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-75.04265226</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-75.02734563</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-75.03755005</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.2236</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2022316E-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="1.03092"
                        xFract="0.13723455"
                        y3="0.59923"
                        yFract="0.13811223"
                        z3="5.20734"
                        zFract="0.24969904"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28144"
                        xFract="0.13722244"
                        y3="2.77615"
                        yFract="0.63985491"
                        z3="5.3618"
                        zFract="0.24973901"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.5415"
                        xFract="0.63903327"
                        y3="0.59877"
                        yFract="0.1380062"
                        z3="5.36153"
                        zFract="0.24972642"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.7851"
                        xFract="0.63808135"
                        y3="2.77183"
                        yFract="0.63885922"
                        z3="5.48219"
                        zFract="0.24814626"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16714"
                        xFract="0.28872602"
                        y3="1.25758"
                        yFract="0.2898506"
                        z3="7.37736"
                        zFract="0.35094123"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.37374"
                        xFract="0.27792836"
                        y3="3.45199"
                        yFract="0.79562442"
                        z3="7.54052"
                        zFract="0.35150606"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.66973"
                        xFract="0.79414718"
                        y3="1.21166"
                        yFract="0.27926682"
                        z3="7.54079"
                        zFract="0.35152129"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.95605"
                        xFract="0.79402118"
                        y3="3.45189"
                        yFract="0.79560137"
                        z3="7.69916"
                        zFract="0.35153575"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.36486"
                        xFract="0.44828687"
                        y3="1.9527"
                        yFract="0.45006382"
                        z3="8.58945"
                        zFract="0.40524645"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.83673"
                        xFract="0.9421369"
                        y3="1.95409"
                        yFract="0.45038419"
                        z3="8.7438"
                        zFract="0.40539389"/>
                  <atom elementType="O"
                        id="a19"
                        x3="4.59777"
                        xFract="0.44888162"
                        y3="4.09368"
                        yFract="0.94352295"
                        z3="8.74586"
                        zFract="0.40549604"/>
               </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>
