<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jul 12 2022 11:36:42) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-11-12T21:25:15.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.220700264</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.93419981</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">15.950699806</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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                        y3="1.98354995"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="2.80517507"
                        xFract="0.2500"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98362903"
                        zFract="0.12436"/>
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                        id="a4"
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                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98362903"
                        zFract="0.12436"/>
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                        id="a5"
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                        xFract="0.0000"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="3.96709855"
                        zFract="0.24871"/>
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                        id="a6"
                        x3="2.80517507"
                        xFract="0.2500"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="3.96709855"
                        zFract="0.24871"/>
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                        id="a7"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.95072758"
                        zFract="0.37307"/>
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                        id="a8"
                        x3="2.80517507"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.95072758"
                        zFract="0.37307"/>
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                        id="a9"
                        x3="1.40258753"
                        xFract="0.1250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="4.2077626"
                        xFract="0.3750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="1.40258753"
                        xFract="0.1250"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="1.98362903"
                        zFract="0.12436"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="4.2077626"
                        xFract="0.3750"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="1.98362903"
                        zFract="0.12436"/>
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                        id="a13"
                        x3="1.40258753"
                        xFract="0.1250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.96709855"
                        zFract="0.24871"/>
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                        id="a14"
                        x3="4.2077626"
                        xFract="0.3750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.96709855"
                        zFract="0.24871"/>
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                        id="a15"
                        x3="1.40258753"
                        xFract="0.1250"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="5.95072758"
                        zFract="0.37307"/>
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                        id="a16"
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                        xFract="0.3750"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="5.95072758"
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                        id="a17"
                        x3="5.61035013"
                        xFract="0.5000"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a18"
                        x3="8.4155252"
                        xFract="0.7500"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="5.61035013"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98362903"
                        zFract="0.12436"/>
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                        id="a20"
                        x3="8.4155252"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98362903"
                        zFract="0.12436"/>
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                        id="a21"
                        x3="5.61035013"
                        xFract="0.5000"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="3.96709855"
                        zFract="0.24871"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="8.4155252"
                        xFract="0.7500"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="3.96709855"
                        zFract="0.24871"/>
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                        id="a23"
                        x3="5.61035013"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.95072758"
                        zFract="0.37307"/>
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                        id="a24"
                        x3="8.4155252"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.95072758"
                        zFract="0.37307"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="7.01293766"
                        xFract="0.6250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="9.81811273"
                        xFract="0.8750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="7.01293766"
                        xFract="0.6250"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="1.98362903"
                        zFract="0.12436"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="9.81811273"
                        xFract="0.8750"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="1.98362903"
                        zFract="0.12436"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="7.01293766"
                        xFract="0.6250"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.96709855"
                        zFract="0.24871"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="9.81811273"
                        xFract="0.8750"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.96709855"
                        zFract="0.24871"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="7.01293766"
                        xFract="0.6250"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="5.95072758"
                        zFract="0.37307"/>
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                        id="a32"
                        x3="9.81811273"
                        xFract="0.8750"
                        y3="1.98354995"
                        yFract="0.2500"
                        z3="5.95072758"
                        zFract="0.37307"/>
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                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.95064986"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="2.80517507"
                        xFract="0.2500"
                        y3="5.95064986"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.0000"
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                        yFract="0.5000"
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                  <atom elementType="Fe"
                        id="a36"
                        x3="2.80517507"
                        xFract="0.2500"
                        y3="3.9670999"
                        yFract="0.5000"
                        z3="1.98362903"
                        zFract="0.12436"/>
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                        id="a37"
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                        xFract="0.0000"
                        y3="5.95064986"
                        yFract="0.7500"
                        z3="3.96709855"
                        zFract="0.24871"/>
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                        id="a38"
                        x3="2.80517507"
                        xFract="0.2500"
                        y3="5.95064986"
                        yFract="0.7500"
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                        zFract="0.24871"/>
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                        id="a39"
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                        xFract="0.0000"
                        y3="3.9670999"
                        yFract="0.5000"
                        z3="5.95072758"
                        zFract="0.37307"/>
                  <atom elementType="Fe"
                        id="a40"
                        x3="2.80517507"
                        xFract="0.2500"
                        y3="3.9670999"
                        yFract="0.5000"
                        z3="5.95072758"
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                        id="a41"
                        x3="1.40258753"
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                        id="a42"
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                        y3="3.9670999"
                        yFract="0.5000"
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                        yFract="0.5000"
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                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a42 a51" order="S"/>
                  <bond atomRefs2="a42 a49" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a55" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a52 a62" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a53 a63" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a54 a63" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a63" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a56 a64" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
               </bondArray>
               <formula concise="HFe64">
                  <atomArray count="1 64" elementType="H Fe"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3574.0799999999954</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">513.0000</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">0.10</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="2">PAW_PBE Fe 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Fe H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">55.847 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">8.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="4">1 2 3 4</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-517.69603036</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-517.25654024</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-517.47628530</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.8120</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2662016E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.220700264</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.93419981</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">15.950699806</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="Fe"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.98355"
                        yFract="0.25000001"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="2.80518"
                        xFract="0.25000044"
                        y3="1.98355"
                        yFract="0.25000001"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98363"
                        zFract="0.12436006"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="2.80518"
                        xFract="0.25000044"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.98363"
                        zFract="0.12436006"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="0.00079"
                        xFract="0.00007041"
                        y3="1.98313"
                        yFract="0.24994707"
                        z3="3.99657"
                        zFract="0.25055766"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="2.80778"
                        xFract="0.25023215"
                        y3="1.98389"
                        yFract="0.25004286"
                        z3="3.99716"
                        zFract="0.25059465"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="0.00097"
                        xFract="0.00008645"
                        y3="0.01141"
                        yFract="0.00143808"
                        z3="5.97983"
                        zFract="0.37489452"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="2.80955"
                        xFract="0.2503899"
                        y3="0.00036"
                        yFract="0.00004537"
                        z3="5.98594"
                        zFract="0.37527758"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="1.40259"
                        xFract="0.12500022"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="4.20776"
                        xFract="0.37499977"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="1.40259"
                        xFract="0.12500022"
                        y3="1.98355"
                        yFract="0.25000001"
                        z3="1.98363"
                        zFract="0.12436006"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="4.20776"
                        xFract="0.37499977"
                        y3="1.98355"
                        yFract="0.25000001"
                        z3="1.98363"
                        zFract="0.12436006"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="1.40369"
                        xFract="0.12509825"
                        y3="0.00181"
                        yFract="0.00022813"
                        z3="3.99669"
                        zFract="0.25056518"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="4.20996"
                        xFract="0.37519583"
                        y3="-0.00216"
                        yFract="-0.00027224"
                        z3="3.99698"
                        zFract="0.25058336"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="1.4065"
                        xFract="0.12534868"
                        y3="1.98193"
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         </module>
      </module>
   </module>
</module>
