<?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>
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                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               <parameter dictRef="v:platform">
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            </parameterList>
            <parameterList/>
         </module>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a88 a75" order="S"/>
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               <property dictRef="cml:molmass">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:energyCutoff">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">769.0000</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
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               <parameter dictRef="v:lhfone">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.499</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-1.694</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">48.684</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">46.492</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-446.05762073</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-446.01941907</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-446.03851990</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6683</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1381587E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="1.75163"
                        xFract="0.1666669"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.25488"
                        xFract="0.49999975"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75814"
                        xFract="0.83333356"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.50326"
                        xFract="0.3333338"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="7.00651"
                        xFract="0.66666665"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="1.75163"
                        xFract="0.1666669"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="5.25488"
                        xFract="0.49999975"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.75814"
                        xFract="0.83333356"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        id="a11"
                        x3="3.50326"
                        xFract="0.3333338"
                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651"
                        xFract="0.66666665"
                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.75163"
                        xFract="0.1666669"
                        y3="7.00651"
                        yFract="0.66666665"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.75814"
                        xFract="0.83333356"
                        y3="7.00651"
                        yFract="0.66666665"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        id="a15"
                        x3="5.25488"
                        xFract="0.49999975"
                        y3="7.00651"
                        yFract="0.66666665"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
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                        z3="2.0000"
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                        id="a17"
                        x3="3.50326"
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                        z3="2.0000"
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                        id="a18"
                        x3="7.00651"
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                        z3="2.0000"
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                        id="a19"
                        x3="0.0000"
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                        id="a20"
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                        yFract="0.0000"
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                  <atom elementType="Ni"
                        id="a21"
                        x3="7.00651"
                        xFract="0.66666665"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75163"
                        zFract="0.18522102"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="1.75163"
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                        y3="1.75163"
                        yFract="0.1666669"
                        z3="3.75163"
                        zFract="0.18522102"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="8.75814"
                        xFract="0.83333356"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="3.75163"
                        zFract="0.18522102"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="5.25488"
                        xFract="0.49999975"
                        y3="1.75163"
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                        z3="3.75163"
                        zFract="0.18522102"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.50326"
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                        z3="3.75163"
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                        id="a26"
                        x3="3.50326"
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                        y3="3.50326"
                        yFract="0.3333338"
                        z3="3.75163"
                        zFract="0.18522102"/>
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                        id="a27"
                        x3="7.00651"
                        xFract="0.66666665"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="3.75163"
                        zFract="0.18522102"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.75163"
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                        y3="5.25488"
                        yFract="0.49999975"
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                        id="a29"
                        x3="5.25488"
                        xFract="0.49999975"
                        y3="5.25488"
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                        id="a30"
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                        id="a31"
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                        x3="0.0018"
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                        id="a42"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
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                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
               </bondArray>
               <formula concise="H10Ni72O5K">
                  <atomArray count="10 72 5 1" elementType="H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4345.020100000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">769.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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"
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                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 5 10 1</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <bond atomRefs2="a42 a63" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a58" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a43 a62" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
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                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a48 a65" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a70" order="S"/>
                  <bond atomRefs2="a49 a67" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a49 a68" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a50 a72" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a51 a69" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
               </bondArray>
               <formula concise="H10Ni72O5K">
                  <atomArray count="10 72 5 1" elementType="H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4345.020100000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-06T08:54:46.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="5.25760021"
                        xFract="0.50025858"
                        y3="10.50836623"
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                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a60" order="S"/>
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                  <bond atomRefs2="a42 a45" order="S"/>
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                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
               </bondArray>
               <formula concise="H10Ni72O5K">
                  <atomArray count="10 72 5 1" elementType="H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4345.020100000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">769.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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="4">PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Ni O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 5 10 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                            size="1"
                            units="nonsi:electronvolt">-445.88327180</array>
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                            size="1"
                            units="nonsi:electronvolt">-445.90245802</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6665</array>
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                            size="1"
                            units="nonsi:electronvolt">0.1324555E-03</array>
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
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                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
               </bondArray>
               <formula concise="H10Ni72O5K">
                  <atomArray count="10 72 5 1" elementType="H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4345.020100000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-06T08:54:46.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a17"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="5.25786873"
                        xFract="0.50028413"
                        y3="10.50887511"
                        yFract="0.99991531"
                        z3="5.51294903"
                        zFract="0.27217877"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="8.76090736"
                        xFract="0.83359687"
                        y3="0.00110846"
                        yFract="0.00010547"
                        z3="5.51719445"
                        zFract="0.27238837"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="1.7517005"
                        xFract="0.16667361"
                        y3="10.50819839"
                        yFract="0.99985092"
                        z3="5.5165781"
                        zFract="0.27235794"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="3.50081645"
                        xFract="0.3331013"
                        y3="1.75442957"
                        yFract="0.16693328"
                        z3="5.51447544"
                        zFract="0.27225413"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="0.00281241"
                        xFract="0.0002676"
                        y3="1.75136598"
                        yFract="0.16664178"
                        z3="5.5155451"
                        zFract="0.27230694"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="7.01419658"
                        xFract="0.66739803"
                        y3="1.76456151"
                        yFract="0.16789733"
                        z3="5.52581574"
                        zFract="0.27281401"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="1.75287371"
                        xFract="0.16678524"
                        y3="3.5026091"
                        yFract="0.33327187"
                        z3="5.51867306"
                        zFract="0.27246137"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="5.26064962"
                        xFract="0.50054873"
                        y3="3.50418146"
                        yFract="0.33342148"
                        z3="5.5184851"
                        zFract="0.27245209"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="8.75913416"
                        xFract="0.83342815"
                        y3="3.50403969"
                        yFract="0.33340799"
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                        id="a46"
                        x3="10.50328938"
                        xFract="0.99938383"
                        y3="5.25027742"
                        yFract="0.49956182"
                        z3="5.52861051"
                        zFract="0.27295199"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="3.50027015"
                        xFract="0.33304932"
                        y3="5.25283392"
                        yFract="0.49980507"
                        z3="5.51415642"
                        zFract="0.27223838"/>
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                        id="a48"
                        x3="7.00950418"
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                        y3="5.25520125"
                        yFract="0.50003032"
                        z3="5.52208581"
                        zFract="0.27262986"/>
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                        id="a49"
                        x3="1.74955525"
                        xFract="0.16646949"
                        y3="7.00657784"
                        yFract="0.66667311"
                        z3="5.51944356"
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                        id="a50"
                        x3="8.75865701"
                        xFract="0.83338275"
                        y3="7.00373621"
                        yFract="0.66640273"
                        z3="5.52483925"
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                        id="a51"
                        x3="5.25502059"
                        xFract="0.50001313"
                        y3="7.01116882"
                        yFract="0.66710994"
                        z3="5.51489431"
                        zFract="0.27227481"/>
                  <atom elementType="Ni"
                        id="a52"
                        x3="10.50817401"
                        xFract="0.9998486"
                        y3="8.75845134"
                        yFract="0.83336318"
                        z3="5.52238375"
                        zFract="0.27264457"/>
                  <atom elementType="Ni"
                        id="a53"
                        x3="3.50331956"
                        xFract="0.33333947"
                        y3="8.7568178"
                        yFract="0.83320775"
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                        id="a54"
                        x3="7.0089747"
                        xFract="0.66690117"
                        y3="8.76051346"
                        yFract="0.83355939"
                        z3="5.51562146"
                        zFract="0.27231071"/>
                  <atom elementType="Ni"
                        id="a55"
                        x3="0.00742126"
                        xFract="0.00070613"
                        y3="10.50509633"
                        yFract="0.99955576"
                        z3="7.22289073"
                        zFract="0.35659998"/>
                  <atom elementType="Ni"
                        id="a56"
                        x3="3.50456801"
                        xFract="0.33345826"
                        y3="10.50905988"
                        yFract="0.99993289"
                        z3="7.20927074"
                        zFract="0.35592755"/>
                  <atom elementType="Ni"
                        id="a57"
                        x3="7.00933003"
                        xFract="0.66693498"
                        y3="0.00329986"
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                        id="a58"
                        x3="1.76343644"
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                        id="a59"
                        x3="8.77146684"
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                        y3="1.74174008"
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                        zFract="0.35711106"/>
                  <atom elementType="Ni"
                        id="a60"
                        x3="5.25407975"
                        xFract="0.49992361"
                        y3="1.7476203"
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                        z3="7.20866329"
                        zFract="0.35589756"/>
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                        id="a61"
                        x3="0.01541257"
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                        zFract="0.35723342"/>
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                        id="a62"
                        x3="3.50774627"
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                        y3="3.49508894"
                        yFract="0.33255633"
                        z3="7.21871052"
                        zFract="0.3563936"/>
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                        id="a63"
                        x3="6.98813215"
                        xFract="0.66491801"
                        y3="3.49997976"
                        yFract="0.33302169"
                        z3="7.26320665"
                        zFract="0.35859041"/>
                  <atom elementType="Ni"
                        id="a64"
                        x3="1.75616579"
                        xFract="0.16709848"
                        y3="5.25386672"
                        yFract="0.49990334"
                        z3="7.21582988"
                        zFract="0.35625138"/>
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                        id="a65"
                        x3="5.23958269"
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                        z3="7.20605791"
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                        id="a66"
                        x3="8.77220778"
                        xFract="0.8346721"
                        y3="5.26579173"
                        yFract="0.501038"
                        z3="7.25801148"
                        zFract="0.35833392"/>
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                        id="a67"
                        x3="0.00246422"
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                        y3="7.00955841"
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                        id="a68"
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                        id="a69"
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                  <bond atomRefs2="a88 a76" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4345.020100000003</scalar>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">769.0000</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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         <module dictRef="cc:calculation" id="calculation">
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                  <bond atomRefs2="a45 a66" order="S"/>
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                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a69" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
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                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
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                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a74" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a81" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
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               <formula concise="H10Ni72O5K">
                  <atomArray count="10 72 5 1" elementType="H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4345.020100000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-06T08:54:46.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a4"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a6"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a7"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a8"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a9"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a20"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a21"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a22"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a24"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a26"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a28"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a29"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a32"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a33"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a34"
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                  <bond atomRefs2="a36 a50" order="S"/>
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                  <bond atomRefs2="a40 a43" order="S"/>
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                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
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                  <bond atomRefs2="a62 a64" order="S"/>
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                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
               </bondArray>
               <formula concise="H10Ni72O5K">
                  <atomArray count="10 72 5 1" elementType="H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4345.020100000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">769.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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="4">PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Ni O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 5 10 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                            units="nonsi:electronvolt">-445.82201283</array>
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                            units="nonsi:electronvolt">-445.84231780</array>
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                            units="nonsi:electronvolt">0.6336</array>
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                            units="nonsi:electronvolt">0.3145140E-03</array>
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                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
               </bondArray>
               <formula concise="H10Ni72O5K">
                  <atomArray count="10 72 5 1" elementType="H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4345.020100000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-06T08:54:46.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a7"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a11"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a13"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a17"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a21"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a34"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="5.2584185"
                        xFract="0.50033644"
                        y3="0.00014052"
                        yFract="0.00001337"
                        z3="5.51116437"
                        zFract="0.27209066"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="8.76035213"
                        xFract="0.83354404"
                        y3="0.00038897"
                        yFract="0.00003701"
                        z3="5.51477055"
                        zFract="0.2722687"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="1.75266877"
                        xFract="0.16676574"
                        y3="10.50648236"
                        yFract="0.99968764"
                        z3="5.51416027"
                        zFract="0.27223857"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="3.50033447"
                        xFract="0.33305544"
                        y3="1.75367087"
                        yFract="0.16686109"
                        z3="5.51250363"
                        zFract="0.27215678"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="0.00347117"
                        xFract="0.00033028"
                        y3="1.7491088"
                        yFract="0.16642701"
                        z3="5.51081599"
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                        id="a42"
                        x3="7.01654057"
                        xFract="0.66762106"
                        y3="1.77037909"
                        yFract="0.16845087"
                        z3="5.53153187"
                        zFract="0.27309622"/>
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                        id="a43"
                        x3="1.75175673"
                        xFract="0.16667896"
                        y3="3.5027721"
                        yFract="0.33328738"
                        z3="5.51651936"
                        zFract="0.27235504"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="5.26383176"
                        xFract="0.50085151"
                        y3="3.50405009"
                        yFract="0.33340898"
                        z3="5.51972409"
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                        id="a45"
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                        id="a46"
                        x3="10.49556061"
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                        id="a47"
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                        yFract="0.49978948"
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                        id="a48"
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                        zFract="0.27286644"/>
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                        id="a49"
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                        id="a50"
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                        id="a51"
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                        yFract="0.66719896"
                        z3="5.51078702"
                        zFract="0.27207203"/>
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                        id="a52"
                        x3="10.50723853"
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                        y3="8.75851639"
                        yFract="0.83336937"
                        z3="5.52188873"
                        zFract="0.27262013"/>
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                        id="a53"
                        x3="3.50195108"
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                        id="a54"
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                        y3="8.76272156"
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                        id="a55"
                        x3="0.01083494"
                        xFract="0.00103094"
                        y3="10.4999456"
                        yFract="0.99906567"
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                        zFract="0.35660527"/>
                  <atom elementType="Ni"
                        id="a56"
                        x3="3.50515961"
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                        y3="10.50794027"
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                        id="a57"
                        x3="7.00867696"
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                        id="a58"
                        x3="1.76775249"
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                        id="a59"
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                        zFract="0.35725236"/>
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                        id="a60"
                        x3="5.25195741"
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                        id="a61"
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                        id="a62"
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                        id="a63"
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                        yFract="0.3326582"
                        z3="7.2940119"
                        zFract="0.36011129"/>
                  <atom elementType="Ni"
                        id="a64"
                        x3="1.75692291"
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                        y3="5.2534479"
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                        id="a65"
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                        id="a66"
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                  <bond atomRefs2="a88 a76" order="S"/>
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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                  <bond atomRefs2="a14 a36" order="S"/>
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                  <bond atomRefs2="a21 a42" order="S"/>
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                  <bond atomRefs2="a25 a28" order="S"/>
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                  <bond atomRefs2="a41 a61" order="S"/>
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                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a42 a63" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a58" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a43 a62" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a44 a63" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a48 a65" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a49 a70" order="S"/>
                  <bond atomRefs2="a49 a67" order="S"/>
                  <bond atomRefs2="a49 a68" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a72" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a69" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a74" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a74" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
               </bondArray>
               <formula concise="H10Ni72O5K">
                  <atomArray count="10 72 5 1" elementType="H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4345.020100000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-06T08:54:46.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="5.25870268"
                        xFract="0.50036348"
                        y3="0.00065917"
                        yFract="0.00006272"
                        z3="5.51028896"
                        zFract="0.27204744"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="8.76007909"
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                  <bond atomRefs2="a40 a60" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
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                  <bond atomRefs2="a41 a61" order="S"/>
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                  <bond atomRefs2="a42 a45" order="S"/>
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                  <bond atomRefs2="a42 a63" order="S"/>
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                  <bond atomRefs2="a43 a62" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
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                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
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                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a81" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a74" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a74" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a74" order="S"/>
                  <bond atomRefs2="a88 a63" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
               </bondArray>
               <formula concise="H10Ni72O5K">
                  <atomArray count="10 72 5 1" elementType="H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4345.020100000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">769.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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="4">PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Ni O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 5 10 1</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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         <module dictRef="cc:finalization" id="finalization">
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                            units="nonsi:electronvolt">-446.36632158</array>
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                            size="1"
                            units="nonsi:electronvolt">-446.38508860</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7144</array>
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                            size="1"
                            units="nonsi:electronvolt">-0.1918533E-04</array>
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                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a74" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a78" order="S"/>
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                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a75 a83" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
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                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a88 a77" order="S"/>
                  <bond atomRefs2="a88 a76" order="S"/>
                  <bond atomRefs2="a88 a73" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
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               <formula concise="H10Ni72O5K">
                  <atomArray count="10 72 5 1" elementType="H Ni O K"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4345.020100000003</scalar>
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            </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">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-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>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">769.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         dictRef="v:pseudopotential"
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                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 5 10 1</array>
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         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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               </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="88">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88</array>
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                     <array dataType="xsd:double" dictRef="v:coeffp" size="88">-0.021 -0.019 -0.020 -0.020 -0.021 -0.020 -0.020 -0.019 -0.020 -0.019 -0.019 -0.019 -0.019 -0.019 -0.020 -0.019 -0.020 -0.019 -0.025 -0.025 -0.025 -0.025 -0.025 -0.025 -0.025 -0.025 -0.025 -0.024 -0.025 -0.025 -0.025 -0.025 -0.025 -0.025 -0.025 -0.025 -0.025 -0.025 -0.026 -0.024 -0.025 -0.023 -0.025 -0.024 -0.025 -0.023 -0.025 -0.026 -0.025 -0.024 -0.025 -0.025 -0.026 -0.025 -0.018 -0.021 -0.021 -0.020 -0.017 -0.022 -0.017 -0.021 -0.014 -0.021 -0.023 -0.013 -0.020 -0.022 -0.022 -0.020 -0.021 -0.020 -0.005 0.066 -0.006 -0.000 -0.003 -0.000 -0.001 0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000</array>
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                     <array dataType="xsd:double" dictRef="v:coefftotal" size="88">0.694 0.697 0.709 0.699 0.705 0.694 0.710 0.709 0.707 0.695 0.706 0.703 0.697 0.709 0.694 0.701 0.693 0.707 0.632 0.631 0.635 0.631 0.644 0.637 0.646 0.641 0.645 0.635 0.647 0.649 0.641 0.627 0.650 0.632 0.625 0.646 0.628 0.636 0.639 0.626 0.655 0.592 0.637 0.633 0.686 0.597 0.635 0.664 0.630 0.639 0.629 0.631 0.626 0.638 0.683 0.648 0.648 0.652 0.517 0.659 0.518 0.647 0.675 0.655 0.662 0.713 0.706 0.662 0.685 0.684 0.674 0.695 -0.006 0.069 -0.006 -0.000 -0.004 -0.000 -0.001 -0.001 -0.004 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.447</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-1.550</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">49.365</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">47.368</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-446.45518876</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-446.41791179</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-446.43655027</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7122</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4880738E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.75163"
                        xFract="0.1666669"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.25488"
                        xFract="0.49999975"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75814"
                        xFract="0.83333356"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.50326"
                        xFract="0.3333338"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="7.00651"
                        xFract="0.66666665"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="1.75163"
                        xFract="0.1666669"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="5.25488"
                        xFract="0.49999975"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.75814"
                        xFract="0.83333356"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.50326"
                        xFract="0.3333338"
                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651"
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      </module>
   </module>
</module>
