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<module xmlns="http://www.xml-cml.org/schema"
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        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>
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               <parameter dictRef="cc:subversion">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1030.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Ni 06Sep2000|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">C H Ni O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 1.000 58.690 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 1.000 10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">8 32 96 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
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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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                     <array dataType="xsd:double" dictRef="v:coeffs" size="137">0.003 -0.002 0.010 0.003 -0.003 -0.002 0.003 -0.002 -0.003 -0.003 0.002 -0.002 0.004 -0.002 -0.002 -0.002 -0.003 0.001 0.010 -0.000 0.001 -0.003 -0.002 -0.003 -0.002 -0.002 -0.002 -0.002 -0.002 -0.003 -0.002 -0.002 -0.003 -0.003 -0.003 -0.003 -0.003 -0.002 -0.002 -0.003 -0.006 -0.006 -0.007 -0.001 -0.005 -0.006 -0.007 -0.007 -0.002 -0.005 -0.007 -0.006 -0.001 -0.006 -0.005 -0.007 -0.002 -0.005 -0.005 -0.001 -0.006 -0.006 -0.006 -0.001 -0.002 -0.005 -0.007 -0.006 -0.007 -0.001 -0.005 -0.007 -0.006 -0.001 -0.001 -0.005 -0.007 -0.006 -0.006 -0.001 -0.001 -0.005 -0.005 -0.001 -0.006 -0.007 -0.006 -0.001 -0.006 -0.005 -0.007 -0.006 -0.001 -0.001 -0.001 -0.007 -0.006 -0.001 -0.006 -0.006 -0.007 -0.006 -0.000 -0.007 -0.005 -0.007 -0.005 -0.006 -0.007 -0.005 -0.007 -0.006 -0.001 -0.005 -0.005 -0.007 -0.001 -0.005 -0.006 -0.007 -0.005 -0.007 -0.006 -0.001 -0.007 -0.005 -0.007 -0.006 -0.001 -0.005 -0.005 -0.007 -0.006 -0.001 -0.006 -0.007 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="137">0.044 -0.017 0.152 0.049 -0.025 -0.018 0.042 -0.008 0.000 0.000 -0.000 0.001 -0.000 0.000 0.001 0.001 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.021 -0.021 -0.028 -0.007 -0.025 -0.021 -0.028 -0.028 -0.009 -0.025 -0.028 -0.021 -0.006 -0.021 -0.026 -0.028 -0.009 -0.025 -0.026 -0.006 -0.021 -0.025 -0.021 -0.006 -0.009 -0.026 -0.028 -0.021 -0.028 -0.006 -0.025 -0.028 -0.021 -0.006 -0.006 -0.025 -0.028 -0.021 -0.021 -0.006 -0.006 -0.025 -0.026 -0.006 -0.021 -0.028 -0.021 -0.006 -0.021 -0.025 -0.028 -0.021 -0.006 -0.006 -0.006 -0.028 -0.021 -0.006 -0.021 -0.025 -0.028 -0.021 -0.006 -0.028 -0.025 -0.028 -0.025 -0.021 -0.028 -0.025 -0.028 -0.021 -0.006 -0.026 -0.026 -0.028 -0.006 -0.025 -0.025 -0.028 -0.025 -0.028 -0.021 -0.006 -0.028 -0.025 -0.028 -0.021 -0.006 -0.025 -0.026 -0.028 -0.021 -0.006 -0.021 -0.028 0.038</array>
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                     <array dataType="xsd:double" dictRef="v:coefftotal" size="137">0.046 -0.019 0.162 0.052 -0.028 -0.019 0.045 -0.010 -0.003 -0.003 0.001 -0.001 0.004 -0.002 -0.001 -0.001 -0.003 0.000 0.010 0.000 0.000 -0.003 -0.002 -0.002 -0.002 -0.002 -0.002 -0.002 -0.002 -0.003 -0.002 -0.002 -0.002 -0.003 -0.002 -0.003 -0.002 -0.002 -0.002 -0.002 0.631 0.620 0.696 0.062 0.696 0.635 0.691 0.695 0.204 0.694 0.694 0.619 0.083 0.620 0.696 0.694 0.200 0.693 0.696 0.047 0.654 0.692 0.630 0.050 0.196 0.694 0.694 0.651 0.696 0.055 0.696 0.695 0.632 0.042 0.064 0.695 0.694 0.634 0.654 0.065 0.048 0.697 0.694 0.045 0.628 0.694 0.627 0.052 0.634 0.695 0.693 0.628 0.055 0.053 0.082 0.696 0.627 0.053 0.635 0.690 0.698 0.634 0.054 0.690 0.696 0.691 0.696 0.627 0.694 0.696 0.693 0.634 0.054 0.696 0.694 0.697 0.053 0.695 0.695 0.694 0.695 0.692 0.633 0.056 0.699 0.696 0.695 0.630 0.062 0.695 0.695 0.691 0.634 0.081 0.637 0.691 0.039</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.486</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-1.666</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">52.711</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">50.559</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-516.94686510</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-516.81942976</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-516.90438665</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6457</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1342532E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.039148200868825</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.026100181546163</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="12.81895"
                        xFract="0.54156126"
                        y3="8.16321"
                        yFract="0.94073987"
                        z3="12.25011"
                        zFract="0.5447466"/>
                  <atom elementType="C"
                        id="a2"
                        x3="14.91847"
                        xFract="0.75182058"
                        y3="6.32379"
                        yFract="0.72876251"
                        z3="12.49523"
                        zFract="0.55360698"/>
                  <atom elementType="C"
                        id="a3"
                        x3="9.46213"
                        xFract="0.57867395"
                        y3="1.35014"
                        yFract="0.15559204"
                        z3="11.68464"
                        zFract="0.5389607"/>
                  <atom elementType="C"
                        id="a4"
                        x3="13.59595"
                        xFract="0.68083456"
                        y3="5.87652"
                        yFract="0.67721848"
                        z3="12.38333"
                        zFract="0.55287"/>
                  <atom elementType="C"
                        id="a5"
                        x3="14.15918"
                        xFract="0.61275196"
                        y3="8.63596"
                        yFract="0.99522025"
                        z3="12.35535"
                        zFract="0.54506214"/>
                  <atom elementType="C"
                        id="a6"
                        x3="12.55252"
                        xFract="0.57583765"
                        y3="6.80378"
                        yFract="0.78407723"
                        z3="12.26508"
                        zFract="0.54861797"/>
                  <atom elementType="C"
                        id="a7"
                        x3="15.20393"
                        xFract="0.71894586"
                        y3="7.67972"
                        yFract="0.8850218"
                        z3="12.48367"
                        zFract="0.54985109"/>
                  <atom elementType="C"
                        id="a8"
                        x3="10.81823"
                        xFract="0.64549826"
                        y3="1.96461"
                        yFract="0.22640444"
                        z3="11.79882"
                        zFract="0.53941998"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.37664"
                        xFract="0.14913679"
                        y3="1.98084"
                        yFract="0.2282748"
                        z3="8.34082"
                        zFract="0.39304436"/>
                  <atom elementType="H"
                        id="a10"
                        x3="7.06963"
                        xFract="0.31358995"
                        y3="4.11214"
                        yFract="0.47388883"
                        z3="8.64483"
                        zFract="0.39316668"/>
                  <atom elementType="H"
                        id="a11"
                        x3="10.82667"
                        xFract="0.60747064"
                        y3="2.97297"
                        yFract="0.34260927"
                        z3="11.37727"
                        zFract="0.51710732"/>
                  <atom elementType="H"
                        id="a12"
                        x3="7.0261"
                        xFract="0.46057659"
                        y3="0.19558"
                        yFract="0.02253892"
                        z3="11.52473"
                        zFract="0.54042625"/>
                  <atom elementType="H"
                        id="a13"
                        x3="11.57539"
                        xFract="0.71820039"
                        y3="1.3829"
                        yFract="0.15936735"
                        z3="11.27353"
                        zFract="0.51256284"/>
                  <atom elementType="H"
                        id="a14"
                        x3="12.11256"
                        xFract="0.64929294"
                        y3="4.11853"
                        yFract="0.47462522"
                        z3="8.95487"
                        zFract="0.39322478"/>
                  <atom elementType="H"
                        id="a15"
                        x3="16.23477"
                        xFract="0.77529802"
                        y3="8.00164"
                        yFract="0.92212031"
                        z3="12.55201"
                        zFract="0.54955138"/>
                  <atom elementType="H"
                        id="a16"
                        x3="13.38477"
                        xFract="0.70745639"
                        y3="4.81328"
                        yFract="0.5546892"
                        z3="12.3723"
                        zFract="0.55479796"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.84538"
                        xFract="0.31364255"
                        y3="1.97968"
                        yFract="0.22814112"
                        z3="8.49108"
                        zFract="0.3930062"/>
                  <atom elementType="H"
                        id="a18"
                        x3="15.72811"
                        xFract="0.8331596"
                        y3="5.60775"
                        yFract="0.64624504"
                        z3="12.57022"
                        zFract="0.5560832"/>
                  <atom elementType="H"
                        id="a19"
                        x3="11.1151"
                        xFract="0.66266691"
                        y3="2.03276"
                        yFract="0.23425814"
                        z3="12.85361"
                        zFract="0.58982785"/>
                  <atom elementType="H"
                        id="a20"
                        x3="8.68494"
                        xFract="0.4605949"
                        y3="3.08269"
                        yFract="0.35525356"
                        z3="11.39838"
                        zFract="0.52433531"/>
                  <atom elementType="H"
                        id="a21"
                        x3="11.52951"
                        xFract="0.52081231"
                        y3="6.46082"
                        yFract="0.74455404"
                        z3="12.1608"
                        zFract="0.54717891"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.83108"
                        xFract="0.14909092"
                        y3="6.25455"
                        yFract="0.72078319"
                        z3="8.64262"
                        zFract="0.39305461"/>
                  <atom elementType="H"
                        id="a23"
                        x3="19.61021"
                        xFract="0.98283669"
                        y3="8.45434"
                        yFract="0.9742901"
                        z3="9.57278"
                        zFract="0.39349198"/>
                  <atom elementType="H"
                        id="a24"
                        x3="9.59997"
                        xFract="0.31557204"
                        y3="8.46498"
                        yFract="0.97551627"
                        z3="8.94845"
                        zFract="0.39290262"/>
                  <atom elementType="H"
                        id="a25"
                        x3="8.36506"
                        xFract="0.48292105"
                        y3="1.94248"
                        yFract="0.22385414"
                        z3="8.6342"
                        zFract="0.3925303"/>
                  <atom elementType="H"
                        id="a26"
                        x3="10.86486"
                        xFract="0.64942438"
                        y3="1.94319"
                        yFract="0.22393596"
                        z3="8.77418"
                        zFract="0.39189521"/>
                  <atom elementType="H"
                        id="a27"
                        x3="9.60554"
                        xFract="0.4823913"
                        y3="4.11566"
                        yFract="0.47429448"
                        z3="8.80807"
                        zFract="0.39355273"/>
                  <atom elementType="H"
                        id="a28"
                        x3="10.85635"
                        xFract="0.4824659"
                        y3="6.29103"
                        yFract="0.7249872"
                        z3="8.95366"
                        zFract="0.39316218"/>
                  <atom elementType="H"
                        id="a29"
                        x3="8.34469"
                        xFract="0.31539024"
                        y3="6.28463"
                        yFract="0.72424965"
                        z3="8.79622"
                        zFract="0.39299146"/>
                  <atom elementType="H"
                        id="a30"
                        x3="12.10074"
                        xFract="0.48238492"
                        y3="8.45929"
                        yFract="0.97486055"
                        z3="9.09789"
                        zFract="0.39273677"/>
                  <atom elementType="H"
                        id="a31"
                        x3="13.36205"
                        xFract="0.64941738"
                        y3="6.2903"
                        yFract="0.72490307"
                        z3="9.09243"
                        zFract="0.392453"/>
                  <atom elementType="H"
                        id="a32"
                        x3="15.87016"
                        xFract="0.9827212"
                        y3="1.94695"
                        yFract="0.22436927"
                        z3="9.11348"
                        zFract="0.39349625"/>
                  <atom elementType="H"
                        id="a33"
                        x3="14.61923"
                        xFract="0.81617089"
                        y3="4.12141"
                        yFract="0.47495712"
                        z3="9.11204"
                        zFract="0.3934033"/>
                  <atom elementType="H"
                        id="a34"
                        x3="17.15408"
                        xFract="0.98532604"
                        y3="4.11384"
                        yFract="0.47408474"
                        z3="9.26152"
                        zFract="0.39314099"/>
                  <atom elementType="H"
                        id="a35"
                        x3="15.87088"
                        xFract="0.8168778"
                        y3="6.28172"
                        yFract="0.7239143"
                        z3="9.24888"
                        zFract="0.39260977"/>
                  <atom elementType="H"
                        id="a36"
                        x3="18.38379"
                        xFract="0.98537196"
                        y3="6.25323"
                        yFract="0.72063107"
                        z3="9.41246"
                        zFract="0.39313626"/>
                  <atom elementType="H"
                        id="a37"
                        x3="17.10625"
                        xFract="0.81619286"
                        y3="8.45006"
                        yFract="0.97379687"
                        z3="9.41293"
                        zFract="0.39317717"/>
                  <atom elementType="H"
                        id="a38"
                        x3="14.60632"
                        xFract="0.64948646"
                        y3="8.45443"
                        yFract="0.97430047"
                        z3="9.23908"
                        zFract="0.39215303"/>
                  <atom elementType="H"
                        id="a39"
                        x3="13.36708"
                        xFract="0.81600281"
                        y3="1.94615"
                        yFract="0.22427708"
                        z3="8.9552"
                        zFract="0.39324932"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.10199"
                        xFract="0.14958835"
                        y3="8.45386"
                        yFract="0.97423479"
                        z3="8.80635"
                        zFract="0.39344693"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="11.02863"
                        xFract="0.54572199"
                        y3="4.93803"
                        yFract="0.56906556"
                        z3="5.97068"
                        zFract="0.24959207"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="3.52545"
                        xFract="0.04595062"
                        y3="4.93615"
                        yFract="0.56884891"
                        z3="5.50349"
                        zFract="0.2492052"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="11.15694"
                        xFract="0.6623681"
                        y3="2.1134"
                        yFract="0.24355121"
                        z3="3.83507"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.15826"
                        xFract="0.42869599"
                        y3="1.25868"
                        yFract="0.14505206"
                        z3="7.69265"
                        zFract="0.3514189"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="11.26938"
                        xFract="0.44570122"
                        y3="7.97067"
                        yFract="0.91855129"
                        z3="1.99774"
                        zFract="0.04999488"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.03391"
                        xFract="0.37911052"
                        y3="0.59717"
                        yFract="0.06881872"
                        z3="5.51067"
                        zFract="0.24956382"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="6.14388"
                        xFract="0.16236789"
                        y3="6.45212"
                        yFract="0.74355144"
                        z3="3.68196"
                        zFract="0.14999511"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="7.39012"
                        xFract="0.16236805"
                        y3="8.62148"
                        yFract="0.99355155"
                        z3="3.83507"
                        zFract="0.1499951"/>
                  <atom elementType="Ni"
                        id="a49"
                        x3="5.89814"
                        xFract="0.26156829"
                        y3="3.43223"
                        yFract="0.39553504"
                        z3="7.64478"
                        zFract="0.34909191"/>
                  <atom elementType="Ni"
                        id="a50"
                        x3="7.5213"
                        xFract="0.27903428"
                        y3="5.80132"
                        yFract="0.66855232"
                        z3="1.69152"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a51"
                        x3="8.64572"
                        xFract="0.32903429"
                        y3="6.45212"
                        yFract="0.74355144"
                        z3="3.83507"
                        zFract="0.14999512"/>
                  <atom elementType="Ni"
                        id="a52"
                        x3="6.02764"
                        xFract="0.21260666"
                        y3="4.93703"
                        yFract="0.56895032"
                        z3="5.65715"
                        zFract="0.24922945"/>
                  <atom elementType="Ni"
                        id="a53"
                        x3="7.14034"
                        xFract="0.26197785"
                        y3="5.58386"
                        yFract="0.64349193"
                        z3="7.8486"
                        zFract="0.3516062"/>
                  <atom elementType="Ni"
                        id="a54"
                        x3="4.78084"
                        xFract="0.21261321"
                        y3="2.76652"
                        yFract="0.31881768"
                        z3="5.50389"
                        zFract="0.24922581"/>
                  <atom elementType="Ni"
                        id="a55"
                        x3="6.26569"
                        xFract="0.11236776"
                        y3="7.97067"
                        yFract="0.91855129"
                        z3="1.69152"
                        zFract="0.04999489"/>
                  <atom elementType="Ni"
                        id="a56"
                        x3="13.64941"
                        xFract="0.66236775"
                        y3="6.45212"
                        yFract="0.74355144"
                        z3="4.14129"
                        zFract="0.14999512"/>
                  <atom elementType="Ni"
                        id="a57"
                        x3="4.65826"
                        xFract="0.0968624"
                        y3="5.57773"
                        yFract="0.6427855"
                        z3="7.64432"
                        zFract="0.34906377"/>
                  <atom elementType="Ni"
                        id="a58"
                        x3="12.52499"
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                        y3="5.80132"
                        yFract="0.66855232"
                        z3="1.99774"
                        zFract="0.04999486"/>
                  <atom elementType="Ni"
                        id="a59"
                        x3="2.52698"
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