<?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">2024-06-03T08:41:24.000</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="1.02784083"
                        xFract="0.13711561"
                        y3="0.59490597"
                        yFract="0.13711561"
                        z3="5.20687094"
                        zFract="0.24969283"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.27407783"
                        xFract="0.13711561"
                        y3="2.76426497"
                        yFract="0.63711561"
                        z3="5.35998094"
                        zFract="0.24969283"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.52968483"
                        xFract="0.63711561"
                        y3="0.59490597"
                        yFract="0.13711561"
                        z3="5.35998094"
                        zFract="0.24969283"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.77592183"
                        xFract="0.63711561"
                        y3="2.76426497"
                        yFract="0.63711561"
                        z3="5.51309094"
                        zFract="0.24969283"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.15012894"
                        xFract="0.28683064"
                        y3="1.24447726"
                        yFract="0.28683064"
                        z3="7.41101933"
                        zFract="0.35265517"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.39636594"
                        xFract="0.28683064"
                        y3="3.41383626"
                        yFract="0.78683064"
                        z3="7.56412933"
                        zFract="0.35265517"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.65197294"
                        xFract="0.78683064"
                        y3="1.24447726"
                        yFract="0.28683064"
                        z3="7.56412933"
                        zFract="0.35265517"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.89820994"
                        xFract="0.78683064"
                        y3="3.41383626"
                        yFract="0.78683064"
                        z3="7.71723933"
                        zFract="0.35265517"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.13121592"
                        xFract="0.56982866"
                        y3="2.22808086"
                        yFract="0.51353438"
                        z3="8.63365743"
                        zFract="0.40463977"/>
               </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"/>
               </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="1.02784084"
                        xFract="0.13711561"
                        y3="0.59490597"
                        yFract="0.13711561"
                        z3="5.2068709"
                        zFract="0.24969283"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.27407784"
                        xFract="0.13711561"
                        y3="2.76426497"
                        yFract="0.63711561"
                        z3="5.3599809"
                        zFract="0.24969283"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.52968484"
                        xFract="0.63711561"
                        y3="0.59490597"
                        yFract="0.13711561"
                        z3="5.3599809"
                        zFract="0.24969283"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.77592184"
                        xFract="0.63711561"
                        y3="2.76426497"
                        yFract="0.63711561"
                        z3="5.5130909"
                        zFract="0.24969283"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.15012895"
                        xFract="0.28683064"
                        y3="1.24447727"
                        yFract="0.28683064"
                        z3="7.41101925"
                        zFract="0.35265517"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.39636595"
                        xFract="0.28683064"
                        y3="3.41383627"
                        yFract="0.78683064"
                        z3="7.56412925"
                        zFract="0.35265517"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.65197295"
                        xFract="0.78683064"
                        y3="1.24447727"
                        yFract="0.28683064"
                        z3="7.56412925"
                        zFract="0.35265517"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.89820995"
                        xFract="0.78683064"
                        y3="3.41383627"
                        yFract="0.78683064"
                        z3="7.71723925"
                        zFract="0.35265517"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.13121591"
                        xFract="0.56982866"
                        y3="2.22808085"
                        yFract="0.51353438"
                        z3="8.63365732"
                        zFract="0.40463976"/>
               </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"/>
               </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">166.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v: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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0.121025 -0.011250 0.025845 0.121433 -0.039503 -0.023487 0.117877 -0.010414 -0.012346 -0.164139 0.014787 0.031510 -0.161674 0.038838 -0.011013 -0.163310 0.006005 -0.003076 -0.009979 -0.004096 -0.000803 0.007491 -0.006006 -0.000273 0.004689 -0.004984 -0.000948 0.003318 -0.002620 0.000943 0.000537 0.002585 0.004303 -0.005922 0.008241 -0.002486 0.004633 -0.004276 0.001084 -0.004779 0.003412 0.005668 0.003806 0.003238 0.016475 -0.003183 -0.010878 -0.007318 0.127183 0.018866 -0.023567 0.120277 -0.010196 0.026131 0.120335 -0.038417 -0.023264 0.116914 -0.010935 -0.012419 -0.164905 0.014551 0.032431 -0.161962 0.039433 -0.011034 -0.163893 0.006203 -0.002933 -0.010553 -0.000737 0.000022 0.004271 -0.002021 0.000099 0.003106 -0.003997 0.001310 -0.000710 -0.002002 0.000828 0.004043 -0.001681 0.005209 -0.001049 -0.001507 -0.000832 -0.004711 -0.000977 0.009500 -0.000800 0.011067 0.004553 -0.001751 -0.006773 0.001286 0.014205 -0.010622 -0.006692 0.126991 0.019108 -0.022928 0.120179 -0.009928 0.026745 0.120313 -0.038155 -0.022639 0.117184 -0.011037 -0.011875 -0.164523 0.014475 0.033273 -0.161613 0.039615 -0.010547 -0.163485 0.006324 -0.002324 -0.010212 0.000301 -0.000160 0.004335 -0.001243 0.000706 0.003711 -0.003096 0.002558 -0.000992 -0.001930 0.001560 0.005109 -0.002352 0.006375 0.001030 -0.002758 -0.000210 -0.005579 -0.000182 0.010945 0.000923 0.012650 0.004815 -0.001996 -0.011171 -0.009605 0.008624 -0.010944 -0.006808 0.127827 0.018817 -0.023061 0.120236 -0.010147 0.026659 0.120605 -0.038383 -0.022798 0.116992 -0.012345 -0.011853 -0.163684 0.013030 0.033264 -0.160850 0.038707 -0.010865 -0.162156 0.005620 -0.002545 -0.009184 0.001747 -0.000147 0.000006 0.000070 0.001449 0.000059 -0.001865 0.003342 -0.002397 -0.002059 0.001211 0.005474 -0.003975 0.003385 0.005507 -0.002548 0.001657 -0.005983 0.001937 0.012389 0.002758 0.001624 -0.000075 0.002243 0.000714 -0.005203 0.002547 -0.010904 -0.006896 0.127547 0.018847 -0.023115 0.120575 -0.010087 0.026576 0.120842 -0.038394 -0.022886 0.117369 -0.012796 -0.011876 -0.163387 0.012536 0.033272 -0.160618 0.038494 -0.011072 -0.161474 0.005487 -0.002662 -0.008740 0.001899 0.000124 -0.001613 0.000630 0.001825 -0.001760 -0.001279 0.003662 -0.003558 -0.001808 0.000237 0.005269 -0.004816 0.002869 0.006580 -0.002794 0.002239 -0.006126 0.003101 0.013671 0.004041 -0.002194 -0.001657 0.004216 0.004080 -0.004313 0.000837 -0.011139 -0.006739 0.127846 0.018602 -0.022997 0.120755 -0.010343 0.026758 0.120492 -0.038674 -0.022744 0.117466 -0.013095 -0.011258 -0.163102 0.011932 0.032954 -0.160355 0.037669 -0.010775 -0.160493 0.005154 -0.002388 -0.008467 0.001626 0.001066 -0.001475 0.000523 0.001641 -0.001891 0.000093 0.002521 0.000567 0.000023 0.001145 0.001330 -0.003016 0.000911 0.004671 -0.001164 0.002242 -0.003196 0.001699 0.002076 -0.002175 -0.002651 0.002693 0.003417 0.002760 0.002896 0.004613</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">-0.008 -0.006 -0.006 -0.006 -0.007 -0.007 -0.007 -0.009 -0.007 -0.007 -0.007 -0.008 -0.014 -0.004 -0.004 -0.004 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="17">-0.027 -0.026 -0.026 -0.026 -0.028 -0.028 -0.028 -0.030 -0.027 -0.027 -0.027 -0.026 -0.020 -0.015 -0.015 -0.015 0.151</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="17">0.696 0.705 0.705 0.705 0.706 0.706 0.706 0.710 0.684 0.684 0.684 0.739 0.765 0.612 0.612 0.612 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="17">0.662 0.673 0.672 0.673 0.671 0.671 0.671 0.671 0.649 0.650 0.650 0.704 0.730 0.593 0.593 0.593 0.154</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.109</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.241</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.030</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.680</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-58.01642567</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-57.98814127</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-58.00699754</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4310</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1836567E-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="1.02315"
                        xFract="0.13674713"
                        y3="0.58995"
                        yFract="0.13597335"
                        z3="5.20738"
                        zFract="0.24974019"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.27673"
                        xFract="0.13672086"
                        y3="2.77232"
                        yFract="0.63897216"
                        z3="5.3612"
                        zFract="0.24973043"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.54114"
                        xFract="0.64012435"
                        y3="0.58864"
                        yFract="0.13567141"
                        z3="5.36059"
                        zFract="0.24969916"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78012"
                        xFract="0.6379506"
                        y3="2.7643"
                        yFract="0.63712368"
                        z3="5.48919"
                        zFract="0.2485153"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.16589"
                        xFract="0.28948768"
                        y3="1.24877"
                        yFract="0.28782004"
                        z3="7.25631"
                        zFract="0.34506013"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.37697"
                        xFract="0.28135114"
                        y3="3.4278"
                        yFract="0.79004904"
                        z3="7.55401"
                        zFract="0.3521957"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.65774"
                        xFract="0.79130548"
                        y3="1.21554"
                        yFract="0.2801611"
                        z3="7.55479"
                        zFract="0.35223272"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.92681"
                        xFract="0.79113844"
                        y3="3.4261"
                        yFract="0.78965722"
                        z3="7.71019"
                        zFract="0.3522051"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.58305"
                        xFract="0.61166431"
                        y3="2.65021"
                        yFract="0.6108279"
                        z3="8.73064"
                        zFract="0.40729021"/>
               </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>
