<?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">2025-08-26T07:49:29.000</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="H"
                        id="a1"
                        x3="4.84984371"
                        xFract="0.61795331"
                        y3="3.05984755"
                        yFract="0.70524232"
                        z3="9.81840885"
                        zFract="0.45880564"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.9943558"
                        xFract="0.42270967"
                        y3="1.53053202"
                        yFract="0.35276135"
                        z3="9.46981063"
                        zFract="0.44998974"/>
                  <atom elementType="H"
                        id="a3"
                        x3="6.93389676"
                        xFract="0.9343502"
                        y3="3.93178096"
                        yFract="0.906208"
                        z3="10.04002385"
                        zFract="0.46188547"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="0.99800864"
                        xFract="0.13317028"
                        y3="0.57734032"
                        yFract="0.13306703"
                        z3="5.26747156"
                        zFract="0.25276585"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.28551449"
                        xFract="0.13811043"
                        y3="2.77550815"
                        yFract="0.63970697"
                        z3="5.31572407"
                        zFract="0.2474822"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.53391688"
                        xFract="0.63299954"
                        y3="0.63812402"
                        yFract="0.14707663"
                        z3="5.31789542"
                        zFract="0.24755432"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.76653158"
                        xFract="0.63622428"
                        y3="2.75568263"
                        yFract="0.63513753"
                        z3="5.53160905"
                        zFract="0.25063824"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="2.15425635"
                        xFract="0.28606934"
                        y3="1.25829291"
                        yFract="0.29001491"
                        z3="7.26951447"
                        zFract="0.34572198"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="3.32739986"
                        xFract="0.27732996"
                        y3="3.37653656"
                        yFract="0.7782337"
                        z3="7.66935004"
                        zFract="0.3580538"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="4.73939555"
                        xFract="0.80698619"
                        y3="1.2211002"
                        yFract="0.28144263"
                        z3="7.88531561"
                        zFract="0.36808956"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="6.00411371"
                        xFract="0.7932516"
                        y3="3.54225893"
                        yFract="0.81642986"
                        z3="7.47918018"
                        zFract="0.34051442"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.81379088"
                        xFract="0.6113385"
                        y3="3.05470478"
                        yFract="0.704057"
                        z3="8.85029736"
                        zFract="0.41173576"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.31837523"
                        xFract="0.22505227"
                        y3="2.07544133"
                        yFract="0.47835359"
                        z3="8.99110388"
                        zFract="0.4277329"/>
                  <atom elementType="O"
                        id="a22"
                        x3="4.46140163"
                        xFract="0.82721849"
                        y3="0.56096404"
                        yFract="0.12929258"
                        z3="9.67483398"
                        zFract="0.45728061"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H3Ni16O3">
                  <atomArray count="3 16 3" elementType="H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">987.0926000000001</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.84984374"
                        xFract="0.61795331"
                        y3="3.05984756"
                        yFract="0.70524232"
                        z3="9.81840883"
                        zFract="0.45880564"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.99435577"
                        xFract="0.42270967"
                        y3="1.530532"
                        yFract="0.35276135"
                        z3="9.46981055"
                        zFract="0.44998974"/>
                  <atom elementType="H"
                        id="a3"
                        x3="6.93389676"
                        xFract="0.9343502"
                        y3="3.93178095"
                        yFract="0.906208"
                        z3="10.04002377"
                        zFract="0.46188547"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="0.99800864"
                        xFract="0.13317028"
                        y3="0.57734031"
                        yFract="0.13306703"
                        z3="5.26747148"
                        zFract="0.25276585"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.28551448"
                        xFract="0.13811043"
                        y3="2.77550814"
                        yFract="0.63970697"
                        z3="5.31572413"
                        zFract="0.2474822"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.5339169"
                        xFract="0.63299954"
                        y3="0.63812403"
                        yFract="0.14707663"
                        z3="5.31789532"
                        zFract="0.24755431"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.76653157"
                        xFract="0.63622428"
                        y3="2.75568263"
                        yFract="0.63513753"
                        z3="5.53160897"
                        zFract="0.25063824"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="2.15425635"
                        xFract="0.28606934"
                        y3="1.25829289"
                        yFract="0.29001491"
                        z3="7.26951451"
                        zFract="0.34572198"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="3.32739987"
                        xFract="0.27732996"
                        y3="3.37653655"
                        yFract="0.7782337"
                        z3="7.66935006"
                        zFract="0.3580538"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="4.73939558"
                        xFract="0.8069862"
                        y3="1.2211002"
                        yFract="0.28144263"
                        z3="7.88531559"
                        zFract="0.36808956"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="6.0041137"
                        xFract="0.7932516"
                        y3="3.54225893"
                        yFract="0.81642986"
                        z3="7.47918012"
                        zFract="0.34051442"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.81379087"
                        xFract="0.6113385"
                        y3="3.05470479"
                        yFract="0.704057"
                        z3="8.85029734"
                        zFract="0.41173576"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.3183752"
                        xFract="0.22505227"
                        y3="2.07544132"
                        yFract="0.47835359"
                        z3="8.99110388"
                        zFract="0.4277329"/>
                  <atom elementType="O"
                        id="a22"
                        x3="4.46140162"
                        xFract="0.82721849"
                        y3="0.56096403"
                        yFract="0.12929258"
                        z3="9.67483398"
                        zFract="0.45728061"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H3Ni16O3">
                  <atomArray count="3 16 3" elementType="H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">987.0926000000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v: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">180.6380</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="3">PAW_PBE H 15Jun2001|PAW_PBE Ni 06Sep2000|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">H Ni O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">1.000 58.690 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">1.000 10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">3 16 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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-0.000070 -0.009005 0.002708 0.001244 -0.000236 0.003352 -0.003839 0.002986 -0.000173 0.001776 -0.008698 0.002974 0.007272 0.001871 0.001911 0.004597 -0.001920 -0.001443 -0.000523 0.001325 0.001820 -0.000497 0.000800 -0.029104 -0.022601 0.185573 0.020141 -0.000464 0.181019 -0.000586 -0.002076 0.188209 -0.035260 -0.021707 0.138296 0.105765 0.092579 -0.343786 -0.094338 0.005528 -0.089900 -0.058871 -0.105033 -0.061354 0.069129 0.050300 -0.191434 -0.000595 0.001132 0.002450 0.002054 0.001533 0.000333 0.001085 -0.003426 0.006469 -0.001379 -0.001676 0.000036 -0.001846 -0.001381 -0.003421 0.003626 0.003126 0.004487 0.007532 -0.000303 -0.004764 0.001546 0.000314 0.001754 0.005353 -0.004051 -0.003935 0.000158 0.002215 -0.009271 0.003301 0.002413 -0.000967</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="22">0.001 -0.003 -0.001 -0.003 -0.003 -0.004 -0.001 -0.007 -0.007 -0.007 -0.007 -0.005 -0.005 -0.005 -0.004 -0.008 -0.011 -0.007 -0.012 0.012 0.005 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="22">0.003 0.002 0.002 -0.023 -0.023 -0.023 -0.023 -0.028 -0.028 -0.028 -0.029 -0.023 -0.027 -0.026 -0.026 -0.021 -0.017 -0.010 -0.018 0.194 0.167 0.105</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="22">0.000 0.000 0.000 0.759 0.756 0.751 0.774 0.718 0.739 0.742 0.733 0.653 0.693 0.693 0.695 0.903 1.028 0.996 0.896 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="22">0.004 -0.001 0.001 0.733 0.731 0.724 0.751 0.683 0.703 0.707 0.697 0.625 0.660 0.663 0.665 0.874 1.000 0.978 0.867 0.206 0.172 0.109</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.078</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.099</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.530</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.551</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-79.83014260</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-79.79936729</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-79.81988417</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.7279</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1441872E-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="H"
                        id="a1"
                        x3="4.83975"
                        xFract="0.61455117"
                        y3="3.07191"
                        yFract="0.70802251"
                        z3="9.81836"
                        zFract="0.45881254"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.98739"
                        xFract="0.41937863"
                        y3="1.54742"
                        yFract="0.35665374"
                        z3="9.48318"
                        zFract="0.45063299"/>
                  <atom elementType="H"
                        id="a3"
                        x3="6.95311"
                        xFract="0.93864018"
                        y3="3.92786"
                        yFract="0.90530429"
                        z3="10.04764"
                        zFract="0.46220614"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.52699"
                        xFract="0.33710467"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.23219"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.77322"
                        xFract="0.33710315"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.3853"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="5.02883"
                        xFract="0.83710387"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.3853"
                        zFract="0.04999485"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.27507"
                        xFract="0.83710435"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.53841"
                        zFract="0.04999484"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="3.6514"
                        xFract="0.48710269"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.37574"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.89765"
                        xFract="0.48710518"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.52885"
                        zFract="0.14999509"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.15325"
                        xFract="0.98710389"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.52885"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="7.39948"
                        xFract="0.98710238"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.68196"
                        zFract="0.14999513"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="0.99984"
                        xFract="0.13373379"
                        y3="0.57562"
                        yFract="0.13267053"
                        z3="5.26356"
                        zFract="0.25257271"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.28674"
                        xFract="0.13862035"
                        y3="2.7732"
                        yFract="0.63917498"
                        z3="5.31508"
                        zFract="0.24745114"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.53655"
                        xFract="0.6336422"
                        y3="0.63711"
                        yFract="0.14684292"
                        z3="5.31635"
                        zFract="0.24747289"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.76943"
                        xFract="0.63668444"
                        y3="2.75672"
                        yFract="0.63537663"
                        z3="5.5309"
                        zFract="0.25059324"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="2.16219"
                        xFract="0.28829702"
                        y3="1.2527"
                        yFract="0.28872584"
                        z3="7.2659"
                        zFract="0.3455318"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="3.33377"
                        xFract="0.27852458"
                        y3="3.37722"
                        yFract="0.77839122"
                        z3="7.6754"
                        zFract="0.3583285"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="4.74621"
                        xFract="0.80807255"
                        y3="1.2235"
                        yFract="0.28199574"
                        z3="7.87043"
                        zFract="0.36733956"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="6.00853"
                        xFract="0.79427415"
                        y3="3.54104"
                        yFract="0.81614892"
                        z3="7.48372"
                        zFract="0.34072462"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.81821"
                        xFract="0.61228192"
                        y3="3.05418"
                        yFract="0.70393605"
                        z3="8.84693"
                        zFract="0.41155936"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.32854"
                        xFract="0.22658905"
                        y3="2.07975"
                        yFract="0.47934666"
                        z3="8.9706"
                        zFract="0.42669577"/>
                  <atom elementType="O"
                        id="a22"
                        x3="4.49077"
                        xFract="0.83405615"
                        y3="0.55253"
                        yFract="0.12734868"
                        z3="9.63366"
                        zFract="0.45520073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H3Ni16O3">
                  <atomArray count="3 16 3" elementType="H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">987.0926000000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
