<?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">
         <dummy/>
         <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">2025-04-22T11:01:51.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">20.516792648300722</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792384238958</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="-0.90568918"
                        xFract="0.337104"
                        y3="-0.1084571"
                        yFract="0.337104"
                        z3="14.79905347"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-2.15661368"
                        xFract="0.337104"
                        y3="-0.1084571"
                        yFract="0.837104"
                        z3="24.98089432"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-0.90568918"
                        xFract="0.837104"
                        y3="-0.1084571"
                        yFract="0.337104"
                        z3="25.05744947"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="-2.15661368"
                        xFract="0.837104"
                        y3="-0.1084571"
                        yFract="0.837104"
                        z3="35.23929032"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.40558822"
                        xFract="0.487103"
                        y3="-0.325393"
                        yFract="0.487103"
                        z3="22.96745181"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="-2.65651273"
                        xFract="0.487104"
                        y3="-0.325393"
                        yFract="0.987103"
                        z3="33.14931318"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-1.40558822"
                        xFract="0.987104"
                        y3="-0.325393"
                        yFract="0.487103"
                        z3="33.22586833"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-2.65651273"
                        xFract="0.987103"
                        y3="-0.325393"
                        yFract="0.987103"
                        z3="43.40768866"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.65377523"
                        xFract="0.13735484"
                        y3="-0.5398569"
                        yFract="0.13735484"
                        z3="10.68274491"
                        zFract="0.24885549"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="-1.90469974"
                        xFract="0.13735484"
                        y3="-0.5398569"
                        yFract="0.63735484"
                        z3="20.86458576"
                        zFract="0.24885549"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="-0.65377523"
                        xFract="0.63735484"
                        y3="-0.5398569"
                        yFract="0.13735484"
                        z3="20.94114091"
                        zFract="0.24885549"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="-1.90469974"
                        xFract="0.63735484"
                        y3="-0.5398569"
                        yFract="0.63735484"
                        z3="31.12298176"
                        zFract="0.24885549"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="-1.15383867"
                        xFract="0.288141"
                        y3="-0.75365085"
                        yFract="0.288141"
                        z3="18.8538294"
                        zFract="0.34740716"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="-2.40476317"
                        xFract="0.288141"
                        y3="-0.75365085"
                        yFract="0.788141"
                        z3="29.03567024"
                        zFract="0.34740716"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="-1.15383867"
                        xFract="0.788141"
                        y3="-0.75365085"
                        yFract="0.288141"
                        z3="29.1122254"
                        zFract="0.34740716"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="-2.40476317"
                        xFract="0.788141"
                        y3="-0.75365085"
                        yFract="0.788141"
                        z3="39.29406624"
                        zFract="0.34740716"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="Ni16">
                  <atomArray count="16" elementType="Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </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">159.0400</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="3">PAW_PBE|Ni|06Sep2000</array>
                  <array dictRef="cc:atomType" size="1">Ni</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">58.690</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">16</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1664">-17.4721 -16.0883 -14.4994 -13.9234 -13.7010 -13.7002 -13.7002 -13.5766 -13.5765 -13.5761 -13.2373 -13.2372 -13.2372 -13.0842 -13.0839 -13.0839 -13.0310 -13.0305 -13.0305 -12.6057 -12.6040 -12.6040 -11.8552 -11.8552 -11.8526 -11.7432 -11.6981 -11.6744 -11.6744 -11.6711 -11.6208 -11.6205 -11.5865 -11.5863 -11.5266 -11.5233 -11.5233 -11.3686 -11.3683 -11.3256 -11.3249 -11.3182 -11.3172 -11.3172 -11.3078 -10.9070 -10.9070 -10.9030 -10.8980 -10.8958 -10.8958 -10.5706 -10.5655 -10.4296 -10.4252 -10.2828 -10.2797 -10.2797 -10.2450 -10.2445 -10.2445 -10.0590 -10.0590 -10.0571 -10.0517 -10.0512 -9.9246 -9.9246 -9.9233 -9.9211 -9.9211 -9.9210 -9.9144 -9.9118 -9.8730 -9.8730 -9.8726 -9.7605 -9.7603 -9.7603 -9.7429 -9.7429 -9.7428 -9.0143 -8.4479 -8.4405 -8.4405 -7.9480 -7.2532 -7.2510 -7.2510 -6.6109 -6.6109 -6.6017 -6.4682 -6.4682 -6.4504 -3.2052 -3.1410 -3.1267 -3.1267 -3.0616 -2.1421 -2.1338 -17.3007 -15.9256 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                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ni16">
                     <atomArray count="16" elementType="Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.02965"
                           xFract="0.13735731"
                           y3="0.59595"
                           yFract="0.13735624"
                           z3="5.18988"
                           zFract="0.24885748"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.27589"
                           xFract="0.1373578"
                           y3="2.76531"
                           yFract="0.63735647"
                           z3="5.34299"
                           zFract="0.24885747"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53149"
                           xFract="0.63735651"
                           y3="0.59595"
                           yFract="0.13735624"
                           z3="5.34299"
                           zFract="0.24885749"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.77773"
                           xFract="0.637357"
                           y3="2.76531"
                           yFract="0.63735647"
                           z3="5.4961"
                           zFract="0.24885748"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16003"
                           xFract="0.28815122"
                           y3="1.25021"
                           yFract="0.28815194"
                           z3="7.30375"
                           zFract="0.34738737"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40626"
                           xFract="0.2881497"
                           y3="3.41957"
                           yFract="0.78815217"
                           z3="7.45686"
                           zFract="0.34738739"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.66187"
                           xFract="0.78815042"
                           y3="1.25021"
                           yFract="0.28815194"
                           z3="7.45686"
                           zFract="0.34738738"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.90811"
                           xFract="0.7881509"
                           y3="3.41957"
                           yFract="0.78815217"
                           z3="7.60997"
                           zFract="0.34738737"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ni16">
                     <atomArray count="16" elementType="Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="1.0297"
                           xFract="0.13736386"
                           y3="0.59598"
                           yFract="0.13736316"
                           z3="5.19002"
                           zFract="0.24886411"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.27594"
                           xFract="0.13736435"
                           y3="2.76534"
                           yFract="0.63736339"
                           z3="5.34313"
                           zFract="0.2488641"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53154"
                           xFract="0.63736306"
                           y3="0.59598"
                           yFract="0.13736316"
                           z3="5.34313"
                           zFract="0.24886412"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.77778"
                           xFract="0.63736355"
                           y3="2.76534"
                           yFract="0.63736339"
                           z3="5.49624"
                           zFract="0.24886411"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16025"
                           xFract="0.28818026"
                           y3="1.25034"
                           yFract="0.2881819"
                           z3="7.30255"
                           zFract="0.347328"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40649"
                           xFract="0.28818074"
                           y3="3.4197"
                           yFract="0.78818213"
                           z3="7.45566"
                           zFract="0.34732799"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.6621"
                           xFract="0.78818146"
                           y3="1.25034"
                           yFract="0.2881819"
                           z3="7.45566"
                           zFract="0.34732798"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.90834"
                           xFract="0.78818194"
                           y3="3.4197"
                           yFract="0.78818213"
                           z3="7.60877"
                           zFract="0.34732797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ni16">
                     <atomArray count="16" elementType="Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="1.0298"
                           xFract="0.13737696"
                           y3="0.59604"
                           yFract="0.13737699"
                           z3="5.1903"
                           zFract="0.24887735"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.27604"
                           xFract="0.13737744"
                           y3="2.7654"
                           yFract="0.63737722"
                           z3="5.34341"
                           zFract="0.24887734"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53164"
                           xFract="0.63737616"
                           y3="0.59604"
                           yFract="0.13737699"
                           z3="5.34341"
                           zFract="0.24887736"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.77788"
                           xFract="0.63737664"
                           y3="2.7654"
                           yFract="0.63737722"
                           z3="5.49652"
                           zFract="0.24887735"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16071"
                           xFract="0.28824234"
                           y3="1.2506"
                           yFract="0.28824183"
                           z3="7.30016"
                           zFract="0.34720969"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40695"
                           xFract="0.28824283"
                           y3="3.41996"
                           yFract="0.78824206"
                           z3="7.45327"
                           zFract="0.34720968"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.66255"
                           xFract="0.78824154"
                           y3="1.2506"
                           yFract="0.28824183"
                           z3="7.45327"
                           zFract="0.3472097"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.90879"
                           xFract="0.78824203"
                           y3="3.41996"
                           yFract="0.78824206"
                           z3="7.60638"
                           zFract="0.34720969"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ni16">
                     <atomArray count="16" elementType="Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="1.0300"
                           xFract="0.1374043"
                           y3="0.59615"
                           yFract="0.13740234"
                           z3="5.19085"
                           zFract="0.24890337"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.27623"
                           xFract="0.13740279"
                           y3="2.76551"
                           yFract="0.63740257"
                           z3="5.34396"
                           zFract="0.24890339"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53184"
                           xFract="0.6374035"
                           y3="0.59615"
                           yFract="0.13740234"
                           z3="5.34396"
                           zFract="0.24890338"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.77808"
                           xFract="0.63740398"
                           y3="2.76551"
                           yFract="0.63740257"
                           z3="5.49707"
                           zFract="0.24890337"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16162"
                           xFract="0.28836336"
                           y3="1.25113"
                           yFract="0.28836398"
                           z3="7.29538"
                           zFract="0.34697308"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40786"
                           xFract="0.28836384"
                           y3="3.42049"
                           yFract="0.78836421"
                           z3="7.44849"
                           zFract="0.34697307"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.66346"
                           xFract="0.78836256"
                           y3="1.25113"
                           yFract="0.28836398"
                           z3="7.44849"
                           zFract="0.34697309"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.9097"
                           xFract="0.78836304"
                           y3="3.42049"
                           yFract="0.78836421"
                           z3="7.6016"
                           zFract="0.34697308"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ni16">
                     <atomArray count="16" elementType="Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="1.02989"
                           xFract="0.1373892"
                           y3="0.59609"
                           yFract="0.13738851"
                           z3="5.19054"
                           zFract="0.24888869"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.27612"
                           xFract="0.13738769"
                           y3="2.76545"
                           yFract="0.63738874"
                           z3="5.34365"
                           zFract="0.24888871"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53173"
                           xFract="0.6373884"
                           y3="0.59609"
                           yFract="0.13738851"
                           z3="5.34365"
                           zFract="0.24888871"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.77797"
                           xFract="0.63738889"
                           y3="2.76545"
                           yFract="0.63738874"
                           z3="5.49676"
                           zFract="0.2488887"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16111"
                           xFract="0.28829588"
                           y3="1.25083"
                           yFract="0.28829484"
                           z3="7.29807"
                           zFract="0.34710623"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40735"
                           xFract="0.28829636"
                           y3="3.42019"
                           yFract="0.78829507"
                           z3="7.45118"
                           zFract="0.34710622"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.66295"
                           xFract="0.78829508"
                           y3="1.25083"
                           yFract="0.28829484"
                           z3="7.45118"
                           zFract="0.34710625"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.90919"
                           xFract="0.78829556"
                           y3="3.42019"
                           yFract="0.78829507"
                           z3="7.60429"
                           zFract="0.34710623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ni16">
                     <atomArray count="16" elementType="Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="1.03005"
                           xFract="0.1374097"
                           y3="0.59619"
                           yFract="0.13741156"
                           z3="5.18955"
                           zFract="0.24883979"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.27629"
                           xFract="0.13741133"
                           y3="2.76554"
                           yFract="0.63740948"
                           z3="5.34266"
                           zFract="0.2488398"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5319"
                           xFract="0.6374109"
                           y3="0.59619"
                           yFract="0.13741156"
                           z3="5.34266"
                           zFract="0.24883977"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.77813"
                           xFract="0.63741053"
                           y3="2.76554"
                           yFract="0.63740948"
                           z3="5.49577"
                           zFract="0.24883981"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16148"
                           xFract="0.28834571"
                           y3="1.25104"
                           yFract="0.28834324"
                           z3="7.29709"
                           zFract="0.347057"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40771"
                           xFract="0.2883442"
                           y3="3.4204"
                           yFract="0.78834347"
                           z3="7.4502"
                           zFract="0.34705702"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.66332"
                           xFract="0.78834491"
                           y3="1.25104"
                           yFract="0.28834324"
                           z3="7.4502"
                           zFract="0.34705701"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.90956"
                           xFract="0.7883454"
                           y3="3.4204"
                           yFract="0.78834347"
                           z3="7.60331"
                           zFract="0.347057"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ni16">
                     <atomArray count="16" elementType="Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="1.03055"
                           xFract="0.13747748"
                           y3="0.59647"
                           yFract="0.13747609"
                           z3="5.18658"
                           zFract="0.24869306"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.27679"
                           xFract="0.13747796"
                           y3="2.76583"
                           yFract="0.63747632"
                           z3="5.33969"
                           zFract="0.24869305"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53239"
                           xFract="0.63747668"
                           y3="0.59647"
                           yFract="0.13747609"
                           z3="5.33969"
                           zFract="0.24869307"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.77863"
                           xFract="0.63747716"
                           y3="2.76583"
                           yFract="0.63747632"
                           z3="5.4928"
                           zFract="0.24869306"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16258"
                           xFract="0.28849207"
                           y3="1.25168"
                           yFract="0.28849075"
                           z3="7.29415"
                           zFract="0.34690932"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.40881"
                           xFract="0.28849056"
                           y3="3.42104"
                           yFract="0.78849098"
                           z3="7.44726"
                           zFract="0.34690934"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.66442"
                           xFract="0.78849127"
                           y3="1.25168"
                           yFract="0.28849075"
                           z3="7.44726"
                           zFract="0.34690933"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91066"
                           xFract="0.78849176"
                           y3="3.42104"
                           yFract="0.78849098"
                           z3="7.60037"
                           zFract="0.34690932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ni16">
                     <atomArray count="16" elementType="Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="1.03155"
                           xFract="0.13761074"
                           y3="0.59705"
                           yFract="0.13760977"
                           z3="5.18065"
                           zFract="0.24840004"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.27778"
                           xFract="0.13760923"
                           y3="2.76641"
                           yFract="0.63761"
                           z3="5.33376"
                           zFract="0.24840006"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.53339"
                           xFract="0.63760994"
                           y3="0.59705"
                           yFract="0.13760977"
                           z3="5.33376"
                           zFract="0.24840005"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.77963"
                           xFract="0.63761043"
                           y3="2.76641"
                           yFract="0.63761"
                           z3="5.48687"
                           zFract="0.24840004"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16478"
                           xFract="0.28878479"
                           y3="1.25296"
                           yFract="0.28878577"
                           z3="7.28827"
                           zFract="0.34661395"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41102"
                           xFract="0.28878527"
                           y3="3.42232"
                           yFract="0.788786"
                           z3="7.44138"
                           zFract="0.34661394"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.66663"
                           xFract="0.78878599"
                           y3="1.25296"
                           yFract="0.28878577"
                           z3="7.44138"
                           zFract="0.34661393"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91286"
                           xFract="0.78878448"
                           y3="3.42232"
                           yFract="0.788786"
                           z3="7.59449"
                           zFract="0.34661395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ni16">
                     <atomArray count="16" elementType="Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="1.03115"
                           xFract="0.13755721"
                           y3="0.59682"
                           yFract="0.13755676"
                           z3="5.1830"
                           zFract="0.24851617"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.27739"
                           xFract="0.13755769"
                           y3="2.76618"
                           yFract="0.63755699"
                           z3="5.33611"
                           zFract="0.24851616"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.5330"
                           xFract="0.63755841"
                           y3="0.59682"
                           yFract="0.13755676"
                           z3="5.33611"
                           zFract="0.24851615"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="4.77923"
                           xFract="0.63755689"
                           y3="2.76618"
                           yFract="0.63755699"
                           z3="5.48922"
                           zFract="0.24851617"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="2.16391"
                           xFract="0.28866947"
                           y3="1.25245"
                           yFract="0.28866822"
                           z3="7.2906"
                           zFract="0.34673099"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.41015"
                           xFract="0.28866996"
                           y3="3.42181"
                           yFract="0.78866845"
                           z3="7.44371"
                           zFract="0.34673098"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="4.66575"
                           xFract="0.78866867"
                           y3="1.25245"
                           yFract="0.28866822"
                           z3="7.44371"
                           zFract="0.346731"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.91199"
                           xFract="0.78866916"
                           y3="3.42181"
                           yFract="0.78866845"
                           z3="7.59682"
                           zFract="0.34673099"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="Ni16">
                     <atomArray count="16" elementType="Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="16">-0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007 -0.007</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="16">-0.026 -0.026 -0.026 -0.026 -0.029 -0.029 -0.029 -0.029 -0.028 -0.028 -0.028 -0.028 -0.025 -0.025 -0.025 -0.025</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="16">0.764 0.764 0.764 0.764 0.727 0.727 0.727 0.727 0.729 0.729 0.729 0.729 0.767 0.767 0.767 0.767</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="16">0.732 0.732 0.732 0.732 0.691 0.691 0.691 0.691 0.693 0.693 0.693 0.693 0.735 0.735 0.735 0.735</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.110</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.432</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.947</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.404</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-42.65029063</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-42.64920358</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-42.64992828</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.2074</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5916133E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.52699"
                        xFract="0.33710467"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.23219"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322"
                        xFract="0.33710315"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.3853"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883"
                        xFract="0.83710387"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.3853"
                        zFract="0.04999485"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27507"
                        xFract="0.83710435"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.53841"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.6514"
                        xFract="0.48710269"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.37574"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.89765"
                        xFract="0.48710518"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.52885"
                        zFract="0.14999509"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.15325"
                        xFract="0.98710389"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.52885"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.39948"
                        xFract="0.98710238"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.68196"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.03115"
                        xFract="0.13755721"
                        y3="0.59682"
                        yFract="0.13755676"
                        z3="5.1830"
                        zFract="0.24851617"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.27739"
                        xFract="0.13755769"
                        y3="2.76618"
                        yFract="0.63755699"
                        z3="5.33611"
                        zFract="0.24851616"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.5330"
                        xFract="0.63755841"
                        y3="0.59682"
                        yFract="0.13755676"
                        z3="5.33611"
                        zFract="0.24851615"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.77923"
                        xFract="0.63755689"
                        y3="2.76618"
                        yFract="0.63755699"
                        z3="5.48922"
                        zFract="0.24851617"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16391"
                        xFract="0.28866947"
                        y3="1.25245"
                        yFract="0.28866822"
                        z3="7.2906"
                        zFract="0.34673099"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.41015"
                        xFract="0.28866996"
                        y3="3.42181"
                        yFract="0.78866845"
                        z3="7.44371"
                        zFract="0.34673098"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.66575"
                        xFract="0.78866867"
                        y3="1.25245"
                        yFract="0.28866822"
                        z3="7.44371"
                        zFract="0.346731"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.91199"
                        xFract="0.78866916"
                        y3="3.42181"
                        yFract="0.78866845"
                        z3="7.59682"
                        zFract="0.34673099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Ni16">
                  <atomArray count="16" elementType="Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
