<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-23T10:51:01.000</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="4.78116815"
                        xFract="0.63784823"
                        y3="2.76701623"
                        yFract="0.63774973"
                        z3="5.50642953"
                        zFract="0.24934775"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="7.39948775"
                        xFract="0.9871035"
                        y3="4.28276372"
                        yFract="0.9871035"
                        z3="3.68195788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.27506345"
                        xFract="0.8371035"
                        y3="3.63195602"
                        yFract="0.8371035"
                        z3="1.53841268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.67718039"
                        xFract="0.79026913"
                        y3="1.25840711"
                        yFract="0.29004123"
                        z3="7.49929441"
                        zFract="0.34939584"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.53633767"
                        xFract="0.63804723"
                        y3="0.5983723"
                        yFract="0.13791454"
                        z3="5.3334287"
                        zFract="0.24837283"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.15325075"
                        xFract="0.9871035"
                        y3="2.11340472"
                        yFract="0.4871035"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="5.91617569"
                        xFract="0.79046384"
                        y3="3.41346435"
                        yFract="0.78674492"
                        z3="7.64997271"
                        zFract="0.34932361"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.52698245"
                        xFract="0.3371035"
                        y3="1.46259702"
                        yFract="0.3371035"
                        z3="1.23219268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.27941455"
                        xFract="0.13789432"
                        y3="2.76677214"
                        yFract="0.63769347"
                        z3="5.3529547"
                        zFract="0.24933012"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.89764375"
                        xFract="0.4871035"
                        y3="4.28276372"
                        yFract="0.9871035"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.77321945"
                        xFract="0.3371035"
                        y3="3.63195602"
                        yFract="0.8371035"
                        z3="1.38530268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="2.15915212"
                        xFract="0.28696482"
                        y3="1.25901544"
                        yFract="0.29018144"
                        z3="7.34506942"
                        zFract="0.34938872"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.03326683"
                        xFract="0.13786358"
                        y3="0.59783629"
                        yFract="0.137791"
                        z3="5.20095932"
                        zFract="0.24938345"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.65140675"
                        xFract="0.4871035"
                        y3="2.11340472"
                        yFract="0.4871035"
                        z3="3.37573788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.41197472"
                        xFract="0.2890296"
                        y3="3.42185382"
                        yFract="0.78867855"
                        z3="7.53663069"
                        zFract="0.35125447"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.02882645"
                        xFract="0.8371035"
                        y3="1.46259702"
                        yFract="0.3371035"
                        z3="1.38530268"
                        zFract="0.049995"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.11755934"
                        xFract="0.95017866"
                        y3="4.11362067"
                        yFract="0.94811893"
                        z3="8.6290539"
                        zFract="0.39225222"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.60680531"
                        xFract="0.44841063"
                        y3="4.11351038"
                        yFract="0.94809351"
                        z3="8.47393391"
                        zFract="0.39218102"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.36375655"
                        xFract="0.44817202"
                        y3="1.95177954"
                        yFract="0.44985167"
                        z3="8.32351345"
                        zFract="0.39228943"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
               </bondArray>
               <formula concise="H3Ni16">
                  <atomArray count="3 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</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="4.78116816"
                        xFract="0.63784823"
                        y3="2.76701623"
                        yFract="0.63774973"
                        z3="5.50642951"
                        zFract="0.24934775"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="7.39948775"
                        xFract="0.9871035"
                        y3="4.28276372"
                        yFract="0.9871035"
                        z3="3.68195788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.27506345"
                        xFract="0.8371035"
                        y3="3.63195602"
                        yFract="0.8371035"
                        z3="1.53841268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.6771804"
                        xFract="0.79026913"
                        y3="1.25840711"
                        yFract="0.29004123"
                        z3="7.49929437"
                        zFract="0.34939584"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.53633765"
                        xFract="0.63804723"
                        y3="0.59837228"
                        yFract="0.13791454"
                        z3="5.33342881"
                        zFract="0.24837283"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.15325075"
                        xFract="0.9871035"
                        y3="2.11340472"
                        yFract="0.4871035"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="5.9161757"
                        xFract="0.79046384"
                        y3="3.41346434"
                        yFract="0.78674492"
                        z3="7.64997265"
                        zFract="0.34932361"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.52698245"
                        xFract="0.3371035"
                        y3="1.46259702"
                        yFract="0.3371035"
                        z3="1.23219268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.27941453"
                        xFract="0.13789432"
                        y3="2.76677214"
                        yFract="0.63769347"
                        z3="5.35295464"
                        zFract="0.24933012"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.89764375"
                        xFract="0.4871035"
                        y3="4.28276372"
                        yFract="0.9871035"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.77321945"
                        xFract="0.3371035"
                        y3="3.63195602"
                        yFract="0.8371035"
                        z3="1.38530268"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="2.15915214"
                        xFract="0.28696482"
                        y3="1.25901545"
                        yFract="0.29018144"
                        z3="7.34506936"
                        zFract="0.34938872"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.03326681"
                        xFract="0.13786358"
                        y3="0.59783628"
                        yFract="0.137791"
                        z3="5.20095928"
                        zFract="0.24938345"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.65140675"
                        xFract="0.4871035"
                        y3="2.11340472"
                        yFract="0.4871035"
                        z3="3.37573788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.41197471"
                        xFract="0.2890296"
                        y3="3.42185383"
                        yFract="0.78867855"
                        z3="7.53663069"
                        zFract="0.35125447"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.02882645"
                        xFract="0.8371035"
                        y3="1.46259702"
                        yFract="0.3371035"
                        z3="1.38530268"
                        zFract="0.049995"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.11755936"
                        xFract="0.95017866"
                        y3="4.11362068"
                        yFract="0.94811893"
                        z3="8.62905386"
                        zFract="0.39225222"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.60680529"
                        xFract="0.44841063"
                        y3="4.11351039"
                        yFract="0.94809351"
                        z3="8.47393401"
                        zFract="0.39218103"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.36375655"
                        xFract="0.44817202"
                        y3="1.95177956"
                        yFract="0.44985167"
                        z3="8.32351354"
                        zFract="0.39228943"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
               </bondArray>
               <formula concise="H3Ni16">
                  <atomArray count="3 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">163.0000</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:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Ni 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Ni H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.690 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="57"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">0.003099 -0.001021 0.005949 0.038922 -0.004375 -0.168595 -0.014343 -0.010710 0.165979 0.003409 0.002755 0.000482 0.003177 0.001877 0.004802 0.015214 0.007907 -0.185215 -0.002665 -0.005440 0.002453 -0.016700 -0.007080 0.166118 0.000294 0.001499 0.004476 -0.008673 -0.004479 -0.171856 -0.015487 -0.008738 0.192241 -0.006278 0.001108 -0.004681 -0.000192 0.001378 0.001117 0.015344 0.034689 -0.169884 -0.000174 0.001043 -0.004609 -0.012161 -0.007035 0.166218 -0.002770 -0.001857 -0.003149 -0.000730 -0.001154 0.001651 0.000714 -0.000367 -0.003497</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.78117"
                           xFract="0.63784817"
                           y3="2.76702"
                           yFract="0.6377506"
                           z3="5.50643"
                           zFract="0.24934776"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="7.39949"
                           xFract="0.98710438"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.68196"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.27506"
                           xFract="0.83710235"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.53841"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.67718"
                           xFract="0.79026872"
                           y3="1.25841"
                           yFract="0.2900419"
                           z3="7.49929"
                           zFract="0.34939562"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="3.53634"
                           xFract="0.63804796"
                           y3="0.59837"
                           yFract="0.13791401"
                           z3="5.33343"
                           zFract="0.24837289"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.15325"
                           xFract="0.98710389"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.52885"
                           zFract="0.14999511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="5.91618"
                           xFract="0.7904652"
                           y3="3.41346"
                           yFract="0.78674392"
                           z3="7.64997"
                           zFract="0.34932347"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.52698"
                           xFract="0.33710267"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.23219"
                           zFract="0.04999487"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.27941"
                           xFract="0.13789366"
                           y3="2.76677"
                           yFract="0.63769298"
                           z3="5.35295"
                           zFract="0.24932991"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.89764"
                           xFract="0.48710318"
                           y3="4.28276"
                           yFract="0.98710264"
                           z3="3.52885"
                           zFract="0.14999512"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="3.77322"
                           xFract="0.33710315"
                           y3="3.63196"
                           yFract="0.83710442"
                           z3="1.3853"
                           zFract="0.04999486"/>
                     <atom elementType="Ni"
                           id="a12"
                           x3="2.15915"
                           xFract="0.28696387"
                           y3="1.25902"
                           yFract="0.29018249"
                           z3="7.34507"
                           zFract="0.34938875"/>
                     <atom elementType="Ni"
                           id="a13"
                           x3="1.03327"
                           xFract="0.13786379"
                           y3="0.59784"
                           yFract="0.13779185"
                           z3="5.20096"
                           zFract="0.24938347"/>
                     <atom elementType="Ni"
                           id="a14"
                           x3="3.65141"
                           xFract="0.48710469"
                           y3="2.1134"
                           yFract="0.48710241"
                           z3="3.37574"
                           zFract="0.1499951"/>
                     <atom elementType="Ni"
                           id="a15"
                           x3="3.41197"
                           xFract="0.2890291"
                           y3="3.42185"
                           yFract="0.78867767"
                           z3="7.53663"
                           zFract="0.35125446"/>
                     <atom elementType="Ni"
                           id="a16"
                           x3="5.02883"
                           xFract="0.83710387"
                           y3="1.4626"
                           yFract="0.33710419"
                           z3="1.3853"
                           zFract="0.04999485"/>
                     <atom elementType="H"
                           id="a17"
                           x3="7.11756"
                           xFract="0.95017887"
                           y3="4.11362"
                           yFract="0.94811878"
                           z3="8.62905"
                           zFract="0.39225203"/>
                     <atom elementType="H"
                           id="a18"
                           x3="4.60681"
                           xFract="0.44841161"
                           y3="4.11351"
                           yFract="0.94809342"
                           z3="8.47393"
                           zFract="0.39218082"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.36376"
                           xFract="0.44817266"
                           y3="1.95178"
                           yFract="0.44985178"
                           z3="8.32351"
                           zFract="0.39228925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a1 a15" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a10" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a9" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a16" order="S"/>
                     <bond atomRefs2="a6 a10" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a14" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Ni16">
                     <atomArray count="3 16" elementType="H Ni"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">939.0944</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">-0.006 -0.008 -0.006 -0.003 -0.007 -0.008 -0.003 -0.006 -0.006 -0.008 -0.007 -0.003 -0.006 -0.008 -0.001 -0.006 -0.004 -0.004 -0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">-0.022 -0.028 -0.026 -0.010 -0.022 -0.028 -0.010 -0.026 -0.022 -0.028 -0.025 -0.010 -0.022 -0.028 -0.008 -0.026 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.636 0.706 0.702 0.250 0.718 0.709 0.253 0.702 0.637 0.707 0.691 0.252 0.636 0.706 0.127 0.702 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.609 0.670 0.671 0.238 0.689 0.673 0.241 0.671 0.609 0.670 0.659 0.240 0.609 0.670 0.118 0.671 -0.004 -0.004 -0.004</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.101</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.342</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.136</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">8.694</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-63.15728754</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-63.11316837</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-63.14258115</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.8204</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="4.78117"
                        xFract="0.63784817"
                        y3="2.76702"
                        yFract="0.6377506"
                        z3="5.50643"
                        zFract="0.24934776"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="7.39949"
                        xFract="0.98710438"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.68196"
                        zFract="0.1499951"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.27506"
                        xFract="0.83710235"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.53841"
                        zFract="0.04999487"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.67718"
                        xFract="0.79026872"
                        y3="1.25841"
                        yFract="0.2900419"
                        z3="7.49929"
                        zFract="0.34939562"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.53634"
                        xFract="0.63804796"
                        y3="0.59837"
                        yFract="0.13791401"
                        z3="5.33343"
                        zFract="0.24837289"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.15325"
                        xFract="0.98710389"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.52885"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="5.91618"
                        xFract="0.7904652"
                        y3="3.41346"
                        yFract="0.78674392"
                        z3="7.64997"
                        zFract="0.34932347"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.52698"
                        xFract="0.33710267"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.23219"
                        zFract="0.04999487"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.27941"
                        xFract="0.13789366"
                        y3="2.76677"
                        yFract="0.63769298"
                        z3="5.35295"
                        zFract="0.24932991"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.89764"
                        xFract="0.48710318"
                        y3="4.28276"
                        yFract="0.98710264"
                        z3="3.52885"
                        zFract="0.14999512"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.77322"
                        xFract="0.33710315"
                        y3="3.63196"
                        yFract="0.83710442"
                        z3="1.3853"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="2.15915"
                        xFract="0.28696387"
                        y3="1.25902"
                        yFract="0.29018249"
                        z3="7.34507"
                        zFract="0.34938875"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.03327"
                        xFract="0.13786379"
                        y3="0.59784"
                        yFract="0.13779185"
                        z3="5.20096"
                        zFract="0.24938347"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.65141"
                        xFract="0.48710469"
                        y3="2.1134"
                        yFract="0.48710241"
                        z3="3.37574"
                        zFract="0.1499951"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.41197"
                        xFract="0.2890291"
                        y3="3.42185"
                        yFract="0.78867767"
                        z3="7.53663"
                        zFract="0.35125446"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.02883"
                        xFract="0.83710387"
                        y3="1.4626"
                        yFract="0.33710419"
                        z3="1.3853"
                        zFract="0.04999485"/>
                  <atom elementType="H"
                        id="a17"
                        x3="7.11756"
                        xFract="0.95017887"
                        y3="4.11362"
                        yFract="0.94811878"
                        z3="8.62905"
                        zFract="0.39225203"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.60681"
                        xFract="0.44841161"
                        y3="4.11351"
                        yFract="0.94809342"
                        z3="8.47393"
                        zFract="0.39218082"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.36376"
                        xFract="0.44817266"
                        y3="1.95178"
                        yFract="0.44985178"
                        z3="8.32351"
                        zFract="0.39228925"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
               </bondArray>
               <formula concise="H3Ni16">
                  <atomArray count="3 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
