<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-07-23T03:08:20.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.02595886"
                        xFract="0.1368669"
                        y3="0.59379625"
                        yFract="0.13685984"
                        z3="5.20055486"
                        zFract="0.24939251"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.27920629"
                        xFract="0.1366394"
                        y3="2.77734004"
                        yFract="0.64012919"
                        z3="5.35383598"
                        zFract="0.24935545"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.54358427"
                        xFract="0.64013043"
                        y3="0.59284186"
                        yFract="0.13663987"
                        z3="5.35383363"
                        zFract="0.24935531"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78260858"
                        xFract="0.63801169"
                        y3="2.76809987"
                        yFract="0.63799949"
                        z3="5.48196259"
                        zFract="0.24814905"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16976822"
                        xFract="0.28944827"
                        y3="1.25586418"
                        yFract="0.28945513"
                        z3="7.24645846"
                        zFract="0.34455614"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.38572265"
                        xFract="0.28254342"
                        y3="3.43265111"
                        yFract="0.79116714"
                        z3="7.53902386"
                        zFract="0.35143078"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.66299179"
                        xFract="0.79117012"
                        y3="1.22586095"
                        yFract="0.2825399"
                        z3="7.5390475"
                        zFract="0.35143194"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.930432"
                        xFract="0.79112553"
                        y3="3.43251735"
                        yFract="0.79113631"
                        z3="7.69606695"
                        zFract="0.35149485"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.58881035"
                        xFract="0.61215462"
                        y3="2.65596653"
                        yFract="0.61215468"
                        z3="8.73392033"
                        zFract="0.40742297"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="Ni16O">
                  <atomArray count="16 1" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">955.0938</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.02595887"
                        xFract="0.1368669"
                        y3="0.59379624"
                        yFract="0.13685984"
                        z3="5.20055486"
                        zFract="0.24939251"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.27920631"
                        xFract="0.1366394"
                        y3="2.77734004"
                        yFract="0.64012919"
                        z3="5.35383592"
                        zFract="0.24935545"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.54358428"
                        xFract="0.64013043"
                        y3="0.59284185"
                        yFract="0.13663987"
                        z3="5.35383353"
                        zFract="0.2493553"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78260856"
                        xFract="0.63801169"
                        y3="2.76809988"
                        yFract="0.63799949"
                        z3="5.48196259"
                        zFract="0.24814905"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16976825"
                        xFract="0.28944827"
                        y3="1.2558642"
                        yFract="0.28945513"
                        z3="7.24645844"
                        zFract="0.34455614"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.38572263"
                        xFract="0.28254342"
                        y3="3.43265109"
                        yFract="0.79116714"
                        z3="7.53902382"
                        zFract="0.35143078"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.66299182"
                        xFract="0.79117012"
                        y3="1.22586096"
                        yFract="0.2825399"
                        z3="7.5390476"
                        zFract="0.35143195"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.93043201"
                        xFract="0.79112553"
                        y3="3.43251736"
                        yFract="0.79113631"
                        z3="7.69606691"
                        zFract="0.35149485"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.58881035"
                        xFract="0.61215462"
                        y3="2.65596652"
                        yFract="0.61215468"
                        z3="8.73392026"
                        zFract="0.40742297"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="Ni16O">
                  <atomArray count="16 1" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">955.0938</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <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">165.3360</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:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Ni 06Sep2000|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ni O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.690 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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-0.238583 0.048094 -0.004772 -0.238533 0.009501 0.005498 -0.053592 -0.000586 -0.000312 -0.002631 -0.000759 0.002796 -0.000259 0.002060 -0.001968 -0.000289 -0.004061 -0.002323 0.007875 -0.000966 -0.000549 0.001774 -0.002484 -0.003551 -0.003143 -0.004532 -0.001075 -0.002458 -0.010165 -0.005670 0.002001 0.009688 0.005613 0.001075 -0.015725 -0.009124 0.204215 0.035164 -0.037984 0.188912 -0.015400 0.049372 0.188904 -0.063992 -0.037071 0.183624 -0.006340 -0.003687 -0.236227 0.019837 0.042149 -0.237055 0.046458 -0.003839 -0.236970 0.009231 0.005278 -0.055321 0.001496 0.000980 -0.000865 -0.001874 -0.002018 -0.000744 -0.002550 -0.000576 -0.000623 -0.000276 -0.000300 -0.003984 -0.004224 -0.002427 0.002344 -0.001763 0.000155 0.001477 -0.001264 -0.001772 0.002015 -0.000936 -0.000553 -0.002057 0.002158 0.001418 0.002355</matrix>
               </module>
            </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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="17">-0.005 -0.005 -0.005 -0.005 -0.007 -0.007 -0.007 -0.009 -0.007 -0.007 -0.007 -0.008 -0.014 -0.003 -0.003 -0.003 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="17">-0.025 -0.026 -0.026 -0.026 -0.029 -0.029 -0.029 -0.031 -0.027 -0.027 -0.027 -0.027 -0.020 -0.014 -0.014 -0.014 0.164</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="17">0.766 0.776 0.776 0.777 0.723 0.723 0.723 0.731 0.696 0.697 0.697 0.751 0.810 0.624 0.624 0.625 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="17">0.736 0.746 0.746 0.747 0.687 0.686 0.686 0.691 0.662 0.662 0.662 0.716 0.776 0.607 0.607 0.608 0.167</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.098</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.227</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.519</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.194</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-52.22624931</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-52.20588290</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-52.21946051</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.2595</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2108661E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.52699"
                        xFract="0.33710467"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.23219"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322"
                        xFract="0.33710315"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.3853"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883"
                        xFract="0.83710387"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.3853"
                        zFract="0.04999485"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27507"
                        xFract="0.83710435"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.53841"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.6514"
                        xFract="0.48710269"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.37574"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.89765"
                        xFract="0.48710518"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.52885"
                        zFract="0.14999509"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.15325"
                        xFract="0.98710389"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.52885"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.39948"
                        xFract="0.98710238"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.68196"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.02861"
                        xFract="0.13722065"
                        y3="0.59533"
                        yFract="0.13721334"
                        z3="5.19607"
                        zFract="0.24916336"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.27846"
                        xFract="0.13704594"
                        y3="2.7725"
                        yFract="0.63901364"
                        z3="5.34953"
                        zFract="0.24915616"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.53901"
                        xFract="0.63901555"
                        y3="0.59459"
                        yFract="0.13704279"
                        z3="5.34951"
                        zFract="0.2491552"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78283"
                        xFract="0.63803641"
                        y3="2.76827"
                        yFract="0.6380387"
                        z3="5.47293"
                        zFract="0.24770784"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16689"
                        xFract="0.28906756"
                        y3="1.25417"
                        yFract="0.28906465"
                        z3="7.26407"
                        zFract="0.34542605"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.37597"
                        xFract="0.28016392"
                        y3="3.4364"
                        yFract="0.79203119"
                        z3="7.51903"
                        zFract="0.35047889"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.66142"
                        xFract="0.79203176"
                        y3="1.21562"
                        yFract="0.28017954"
                        z3="7.51901"
                        zFract="0.35047767"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.93516"
                        xFract="0.7917567"
                        y3="3.43525"
                        yFract="0.79176614"
                        z3="7.68007"
                        zFract="0.35069633"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.58684"
                        xFract="0.61188903"
                        y3="2.65485"
                        yFract="0.61189734"
                        z3="8.67087"
                        zFract="0.40435767"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="Ni16O">
                  <atomArray count="16 1" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">955.0938</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
