<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-07-23T02:01:48.000</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="4.7837343"
                        xFract="0.638219"
                        y3="2.76825377"
                        yFract="0.63803496"
                        z3="5.49463835"
                        zFract="0.24876325"/>
                  <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="4.67131045"
                        xFract="0.79014066"
                        y3="1.24930812"
                        yFract="0.28794407"
                        z3="7.48870265"
                        zFract="0.34891281"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.53980339"
                        xFract="0.63880426"
                        y3="0.59781139"
                        yFract="0.13778526"
                        z3="5.34581796"
                        zFract="0.24896732"/>
                  <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="5.92401306"
                        xFract="0.79039017"
                        y3="3.42774875"
                        yFract="0.79003723"
                        z3="7.64131728"
                        zFract="0.3488537"/>
                  <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="2.28191423"
                        xFract="0.13790776"
                        y3="2.77100634"
                        yFract="0.63866938"
                        z3="5.34608253"
                        zFract="0.2489804"/>
                  <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="2.17270188"
                        xFract="0.28996812"
                        y3="1.25644297"
                        yFract="0.28958853"
                        z3="7.28910692"
                        zFract="0.3466251"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.03335565"
                        xFract="0.13790177"
                        y3="0.59765827"
                        yFract="0.13774997"
                        z3="5.19326937"
                        zFract="0.24900868"/>
                  <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="3.41109627"
                        xFract="0.28829375"
                        y3="3.42673397"
                        yFract="0.78980334"
                        z3="7.4888119"
                        zFract="0.34891795"/>
                  <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="4.61617087"
                        xFract="0.61592849"
                        y3="2.67072312"
                        yFract="0.61555582"
                        z3="8.44242266"
                        zFract="0.39310812"/>
               </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 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" 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 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="HNi16">
                  <atomArray count="1 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="4.78373429"
                        xFract="0.638219"
                        y3="2.76825377"
                        yFract="0.63803496"
                        z3="5.49463839"
                        zFract="0.24876325"/>
                  <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="4.67131045"
                        xFract="0.79014066"
                        y3="1.24930811"
                        yFract="0.28794407"
                        z3="7.48870259"
                        zFract="0.34891281"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.5398034"
                        xFract="0.63880426"
                        y3="0.5978114"
                        yFract="0.13778526"
                        z3="5.3458179"
                        zFract="0.24896732"/>
                  <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="5.92401305"
                        xFract="0.79039017"
                        y3="3.42774875"
                        yFract="0.79003723"
                        z3="7.64131724"
                        zFract="0.3488537"/>
                  <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="2.28191424"
                        xFract="0.13790776"
                        y3="2.77100634"
                        yFract="0.63866938"
                        z3="5.34608259"
                        zFract="0.2489804"/>
                  <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="2.17270192"
                        xFract="0.28996812"
                        y3="1.25644299"
                        yFract="0.28958853"
                        z3="7.2891069"
                        zFract="0.3466251"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.03335567"
                        xFract="0.13790178"
                        y3="0.59765827"
                        yFract="0.13774997"
                        z3="5.19326939"
                        zFract="0.24900868"/>
                  <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="3.41109626"
                        xFract="0.28829375"
                        y3="3.42673395"
                        yFract="0.78980334"
                        z3="7.48881194"
                        zFract="0.34891795"/>
                  <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="4.61617087"
                        xFract="0.61592849"
                        y3="2.67072312"
                        yFract="0.61555582"
                        z3="8.4424227"
                        zFract="0.39310812"/>
               </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 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" 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 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="HNi16">
                  <atomArray count="1 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: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">160.0340</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 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 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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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-46.50115103</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-46.51859673</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-9.4262</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1769635E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="4.78284"
                        xFract="0.63808892"
                        y3="2.76783"
                        yFract="0.63793729"
                        z3="5.4913"
                        zFract="0.24860394"/>
                  <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="4.67117"
                        xFract="0.79028344"
                        y3="1.24782"
                        yFract="0.28760108"
                        z3="7.47398"
                        zFract="0.34819821"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.53715"
                        xFract="0.63824658"
                        y3="0.59805"
                        yFract="0.13784026"
                        z3="5.33984"
                        zFract="0.24868345"/>
                  <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="5.92541"
                        xFract="0.79053603"
                        y3="3.42891"
                        yFract="0.79030488"
                        z3="7.62716"
                        zFract="0.34815749"/>
                  <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="2.28086"
                        xFract="0.13797334"
                        y3="2.7686"
                        yFract="0.63811476"
                        z3="5.33984"
                        zFract="0.24868343"/>
                  <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="2.17099"
                        xFract="0.28969637"
                        y3="1.25583"
                        yFract="0.28944725"
                        z3="7.29841"
                        zFract="0.3470847"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.03386"
                        xFract="0.13797596"
                        y3="0.59789"
                        yFract="0.13780338"
                        z3="5.18663"
                        zFract="0.24868317"/>
                  <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="3.40938"
                        xFract="0.28783525"
                        y3="3.42774"
                        yFract="0.79003521"
                        z3="7.47395"
                        zFract="0.34819696"/>
                  <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="4.6166"
                        xFract="0.61595032"
                        y3="2.67128"
                        yFract="0.61568417"
                        z3="8.39693"
                        zFract="0.39088854"/>
               </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 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" 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 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="HNi16">
                  <atomArray count="1 16" elementType="H Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
