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<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">
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         <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>
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               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.33033854</scalar>
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                  <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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                        z3="14.40168066"
                        zFract="0.69690601"/>
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                        z3="14.81141021"
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                  <atom elementType="H"
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                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a78" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
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                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
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                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
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                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
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                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
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                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
               </bondArray>
               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</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>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
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               <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">1136.0000</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>
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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>
               </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">
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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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="85">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="85">0.011 0.010 0.011 0.011 0.011 0.011 0.011 0.011 0.011 0.010 0.011 0.011 0.011 0.011 0.011 0.011 -0.013 -0.013 -0.012 -0.012 -0.013 -0.013 -0.013 -0.013 -0.012 -0.013 -0.013 -0.012 -0.012 -0.013 -0.012 -0.012 -0.004 -0.004 -0.004 -0.004 -0.004 -0.003 -0.003 -0.004 -0.003 -0.003 -0.004 -0.004 -0.005 -0.004 -0.004 -0.004 -0.012 -0.012 -0.012 -0.012 -0.013 -0.012 -0.012 -0.013 -0.011 -0.013 -0.012 -0.011 -0.013 -0.013 -0.012 -0.012 0.011 0.011 0.004 0.010 0.011 0.011 0.009 0.010 0.011 0.011 0.010 0.009 0.010 0.007 0.011 0.006 -0.011 0.001 0.004 0.003 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="85">0.003 0.003 0.002 0.003 0.002 0.003 0.003 0.003 0.002 0.002 0.003 0.003 0.004 0.003 0.003 0.003 -0.037 -0.037 -0.037 -0.037 -0.037 -0.038 -0.037 -0.037 -0.038 -0.037 -0.037 -0.036 -0.036 -0.037 -0.037 -0.038 -0.035 -0.035 -0.035 -0.034 -0.035 -0.037 -0.036 -0.036 -0.036 -0.036 -0.036 -0.036 -0.033 -0.035 -0.034 -0.036 -0.038 -0.036 -0.035 -0.039 -0.036 -0.035 -0.036 -0.037 -0.038 -0.036 -0.035 -0.039 -0.039 -0.035 -0.040 -0.039 0.004 0.004 0.000 -0.016 0.004 0.004 0.003 0.003 0.003 0.004 0.003 0.003 0.002 -0.002 0.004 -0.001 -0.055 -0.010 0.040 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="85">2.953 2.951 2.953 2.947 2.944 2.946 2.954 2.952 2.945 2.948 2.949 2.954 2.952 2.947 2.955 2.952 2.439 2.434 2.454 2.453 2.440 2.460 2.441 2.438 2.453 2.435 2.443 2.458 2.450 2.439 2.457 2.462 2.603 2.543 2.594 2.556 2.595 2.608 2.606 2.593 2.597 2.594 2.591 2.609 2.530 2.581 2.539 2.602 2.401 2.433 2.399 2.443 2.437 2.443 2.454 2.464 2.412 2.428 2.400 2.473 2.448 2.446 2.493 2.530 2.937 2.941 2.917 2.295 2.948 2.948 2.939 2.935 2.955 2.946 2.941 2.944 2.943 2.690 2.940 2.901 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="85">2.967 2.965 2.966 2.961 2.958 2.960 2.968 2.965 2.958 2.960 2.963 2.968 2.966 2.961 2.969 2.966 2.388 2.383 2.404 2.404 2.390 2.409 2.390 2.388 2.403 2.385 2.393 2.409 2.402 2.389 2.407 2.412 2.564 2.504 2.555 2.517 2.556 2.568 2.567 2.554 2.558 2.555 2.551 2.569 2.492 2.542 2.501 2.562 2.352 2.385 2.351 2.392 2.387 2.395 2.406 2.414 2.362 2.379 2.353 2.422 2.396 2.398 2.441 2.479 2.953 2.956 2.922 2.288 2.963 2.963 2.951 2.948 2.969 2.961 2.954 2.956 2.955 2.695 2.955 2.906 -0.066 -0.009 0.044 0.003 0.003</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.133</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-1.713</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">212.923</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">211.078</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-664.31043681</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-664.26933725</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-664.28988703</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0623</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1429491E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516927</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="0.0000"
                        yFract="0.0000"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="2.83258"
                        xFract="0.24999959"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="5.66517"
                        xFract="0.50000006"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="8.49775"
                        xFract="0.74999966"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="2.83258"
                        xFract="0.24999959"
                        y3="2.83258"
                        yFract="0.24999959"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="5.66517"
                        xFract="0.50000006"
                        y3="2.83258"
                        yFract="0.24999959"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="8.49775"
                        xFract="0.74999966"
                        y3="2.83258"
                        yFract="0.24999959"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.83258"
                        yFract="0.24999959"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="2.83258"
                        xFract="0.24999959"
                        y3="5.66517"
                        yFract="0.50000006"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="5.66517"
                        xFract="0.50000006"
                        y3="5.66517"
                        yFract="0.50000006"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.66517"
                        yFract="0.50000006"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="8.49775"
                        xFract="0.74999966"
                        y3="5.66517"
                        yFract="0.50000006"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="2.83258"
                        xFract="0.24999959"
                        y3="8.49775"
                        yFract="0.74999966"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.49775"
                        yFract="0.74999966"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="5.66517"
                        xFract="0.50000006"
                        y3="8.49775"
                        yFract="0.74999966"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="8.49775"
                        xFract="0.74999966"
                        y3="8.49775"
                        yFract="0.74999966"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="4.24888"
                        xFract="0.37500027"
                        y3="1.41629"
                        yFract="0.1249998"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="1.41629"
                        xFract="0.1249998"
                        y3="1.41629"
                        yFract="0.1249998"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="7.08146"
                        xFract="0.62499986"
                        y3="1.41629"
                        yFract="0.1249998"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="9.91405"
                        xFract="0.87500033"
                        y3="1.41629"
                        yFract="0.1249998"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="1.41629"
                        xFract="0.1249998"
                        y3="4.24888"
                        yFract="0.37500027"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="4.24888"
                        xFract="0.37500027"
                        y3="4.24888"
                        yFract="0.37500027"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="7.08146"
                        xFract="0.62499986"
                        y3="4.24888"
                        yFract="0.37500027"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="9.91405"
                        xFract="0.87500033"
                        y3="4.24888"
                        yFract="0.37500027"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="1.41629"
                        xFract="0.1249998"
                        y3="7.08146"
                        yFract="0.62499986"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="4.24888"
                        xFract="0.37500027"
                        y3="7.08146"
                        yFract="0.62499986"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="7.08146"
                        xFract="0.62499986"
                        y3="7.08146"
                        yFract="0.62499986"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="9.91405"
                        xFract="0.87500033"
                        y3="7.08146"
                        yFract="0.62499986"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="1.41629"
                        xFract="0.1249998"
                        y3="9.91405"
                        yFract="0.87500033"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="4.24888"
                        xFract="0.37500027"
                        y3="9.91405"
                        yFract="0.87500033"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="7.08146"
                        xFract="0.62499986"
                        y3="9.91405"
                        yFract="0.87500033"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="9.91405"
                        xFract="0.87500033"
                        y3="9.91405"
                        yFract="0.87500033"
                        z3="8.91629"
                        zFract="0.43146465"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="2.83071"
                        xFract="0.24983455"
                        y3="0.00238"
                        yFract="0.00021006"
                        z3="10.37657"
                        zFract="0.50212848"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="0.00045"
                        xFract="0.00003972"
                        y3="0.0053"
                        yFract="0.00046777"
                        z3="10.37055"
                        zFract="0.50183717"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="5.66308"
                        xFract="0.4998156"
                        y3="0.00031"
                        yFract="0.00002736"
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                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
               </bondArray>
               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</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 23 2019 15:17:44) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T11:26:32.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516927</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="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        id="a12"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        id="a13"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        id="a15"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        id="a16"
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                        xFract="0.7500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        id="a17"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
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                        id="a24"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
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                        id="a25"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
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                        id="a28"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
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                        id="a29"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
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                        id="a30"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
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                        id="a32"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
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                        id="a33"
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                        xFract="0.24993641"
                        y3="0.00330733"
                        yFract="0.0002919"
                        z3="10.37600443"
                        zFract="0.50210111"/>
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                        id="a34"
                        x3="0.000362"
                        xFract="0.00003195"
                        y3="0.00565135"
                        yFract="0.00049878"
                        z3="10.36995181"
                        zFract="0.50180822"/>
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                        id="a35"
                        x3="5.66392191"
                        xFract="0.49988991"
                        y3="0.00059484"
                        yFract="0.0000525"
                        z3="10.37792505"
                        zFract="0.50219405"/>
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                        id="a36"
                        x3="8.49321089"
                        xFract="0.74959904"
                        y3="11.33018966"
                        yFract="0.99998686"
                        z3="10.38233541"
                        zFract="0.50240747"/>
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                        id="a37"
                        x3="11.32748126"
                        xFract="0.99974782"
                        y3="2.83344404"
                        yFract="0.25007585"
                        z3="10.37845966"
                        zFract="0.50221992"/>
                  <atom elementType="Fe"
                        id="a38"
                        x3="2.83171254"
                        xFract="0.24992303"
                        y3="2.83532046"
                        yFract="0.25024146"
                        z3="10.37752993"
                        zFract="0.50217493"/>
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                        id="a39"
                        x3="5.66995577"
                        xFract="0.50042245"
                        y3="2.83104348"
                        yFract="0.24986398"
                        z3="10.38163775"
                        zFract="0.50237371"/>
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                        id="a40"
                        x3="8.498511"
                        xFract="0.75006682"
                        y3="2.83322457"
                        yFract="0.25005648"
                        z3="10.38070823"
                        zFract="0.50232873"/>
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                        id="a41"
                        x3="2.83113197"
                        xFract="0.24987179"
                        y3="5.66304438"
                        yFract="0.49981246"
                        z3="10.37575893"
                        zFract="0.50208923"/>
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                        id="a42"
                        x3="5.67030463"
                        xFract="0.50045324"
                        y3="5.66891111"
                        yFract="0.50033025"
                        z3="10.38202316"
                        zFract="0.50239236"/>
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                        id="a43"
                        x3="11.32401247"
                        xFract="0.99944167"
                        y3="5.66636836"
                        yFract="0.50010583"
                        z3="10.3808843"
                        zFract="0.50233725"/>
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                        x3="8.50076913"
                        xFract="0.75026612"
                        y3="5.66729949"
                        yFract="0.50018801"
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                        zFract="0.50260154"/>
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                        yFract="0.74947494"
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                        zFract="0.5019672"/>
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                        id="a46"
                        x3="2.83447952"
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                        y3="8.49814333"
                        yFract="0.75003437"
                        z3="10.37543593"
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                        x3="8.49325395"
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                        yFract="0.74963333"
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                        xFract="0.62604883"
                        y3="1.40382328"
                        yFract="0.1238995"
                        z3="11.8487881"
                        zFract="0.57337"/>
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                        id="a52"
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                        zFract="0.57313493"/>
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                        zFract="0.57315942"/>
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                        id="a54"
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                        zFract="0.57314034"/>
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                        id="a55"
                        x3="7.09279816"
                        xFract="0.62600055"
                        y3="4.24956776"
                        yFract="0.37506097"
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                        zFract="0.57340226"/>
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                        id="a56"
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                        id="a57"
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                        id="a58"
                        x3="4.24261932"
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                        id="a59"
                        x3="7.0925575"
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                        yFract="0.62622201"
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                        zFract="0.57367703"/>
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                        id="a60"
                        x3="9.91504805"
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                        id="a61"
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                        id="a62"
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                        id="a63"
                        x3="7.08132528"
                        xFract="0.62498797"
                        y3="9.91430965"
                        yFract="0.87502325"
                        z3="11.83798022"
                        zFract="0.572847"/>
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                        id="a64"
                        x3="9.91673242"
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                        z3="13.21933085"
                        zFract="0.63969139"/>
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                        yFract="0.75526371"
                        z3="13.31935337"
                        zFract="0.64453154"/>
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                        z3="14.49127719"
                        zFract="0.70124164"/>
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                        zFract="0.73745462"/>
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                        z3="14.71462531"
                        zFract="0.71204959"/>
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                        z3="16.00779332"
                        zFract="0.77462677"/>
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                  <bond atomRefs2="a58 a74" order="S"/>
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                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a60 a75" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
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                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
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               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
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               <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-02</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
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               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1136.0000</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">1</scalar>
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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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                         dictRef="v:pseudopotential"
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                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a54" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a54" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a43 a60" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a58" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a47 a59" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a58" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a69" order="S"/>
                  <bond atomRefs2="a49 a65" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a75" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a57 a78" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a60 a75" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a67 a83" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
               </bondArray>
               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</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 23 2019 15:17:44) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T11:26:32.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516927</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="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="2.83301247"
                        xFract="0.25003776"
                        y3="0.00430304"
                        yFract="0.00037978"
                        z3="10.37548801"
                        zFract="0.50207612"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="0.00026853"
                        xFract="0.0000237"
                        y3="0.00605153"
                        yFract="0.0005341"
                        z3="10.36945212"
                        zFract="0.50178404"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="5.66477815"
                        xFract="0.49996548"
                        y3="0.00088558"
                        yFract="0.00007816"
                        z3="10.37784342"
                        zFract="0.5021901"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="8.49370603"
                        xFract="0.74964274"
                        y3="11.33004656"
                        yFract="0.99997423"
                        z3="10.38266316"
                        zFract="0.50242333"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="11.32770322"
                        xFract="0.99976741"
                        y3="2.83209652"
                        yFract="0.24995692"
                        z3="10.37813645"
                        zFract="0.50220428"/>
                  <atom elementType="Fe"
                        id="a38"
                        x3="2.83251235"
                        xFract="0.24999362"
                        y3="2.83393193"
                        yFract="0.25011891"
                        z3="10.37712675"
                        zFract="0.50215542"/>
                  <atom elementType="Fe"
                        id="a39"
                        x3="5.66994218"
                        xFract="0.50042125"
                        y3="2.83121434"
                        yFract="0.24987906"
                        z3="10.38110811"
                        zFract="0.50234808"/>
                  <atom elementType="Fe"
                        id="a40"
                        x3="8.4981499"
                        xFract="0.75003495"
                        y3="2.83302867"
                        yFract="0.25003919"
                        z3="10.38066587"
                        zFract="0.50232668"/>
                  <atom elementType="Fe"
                        id="a41"
                        x3="2.83063253"
                        xFract="0.24982771"
                        y3="5.66350983"
                        yFract="0.49985354"
                        z3="10.37597322"
                        zFract="0.5020996"/>
                  <atom elementType="Fe"
                        id="a42"
                        x3="5.66960057"
                        xFract="0.5003911"
                        y3="5.66922281"
                        yFract="0.50035776"
                        z3="10.38207503"
                        zFract="0.50239487"/>
                  <atom elementType="Fe"
                        id="a43"
                        x3="11.3247988"
                        xFract="0.99951107"
                        y3="5.66546182"
                        yFract="0.50002582"
                        z3="10.38010213"
                        zFract="0.5022994"/>
                  <atom elementType="Fe"
                        id="a44"
                        x3="8.49975949"
                        xFract="0.75017701"
                        y3="5.66680866"
                        yFract="0.50014469"
                        z3="10.38598054"
                        zFract="0.50258386"/>
                  <atom elementType="Fe"
                        id="a45"
                        x3="0.00158523"
                        xFract="0.00013991"
                        y3="8.49175019"
                        yFract="0.74947012"
                        z3="10.3722849"
                        zFract="0.50192112"/>
                  <atom elementType="Fe"
                        id="a46"
                        x3="2.83457719"
                        xFract="0.25017586"
                        y3="8.49801348"
                        yFract="0.75002291"
                        z3="10.37462875"
                        zFract="0.50203454"/>
                  <atom elementType="Fe"
                        id="a47"
                        x3="8.49313872"
                        xFract="0.74959267"
                        y3="8.49377084"
                        yFract="0.74964846"
                        z3="10.38291796"
                        zFract="0.50243566"/>
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               <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 Fe_pv 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Fe C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">55.85 12.01 16.00 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">14.00 4.00 6.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">80 2 1 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="eigenvalues">
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         <module dictRef="cc:finalization" id="finalization">
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                            units="nonsi:electronvolt">-663.14160884</array>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                        yFract="0.87379119"
                        z3="11.85561"
                        zFract="0.57370012"/>
                  <atom elementType="Fe"
                        id="a63"
                        x3="7.07745"
                        xFract="0.62464594"
                        y3="9.90424"
                        yFract="0.87413452"
                        z3="11.85492"
                        zFract="0.57366673"/>
                  <atom elementType="Fe"
                        id="a64"
                        x3="9.93377"
                        xFract="0.87674079"
                        y3="9.90719"
                        yFract="0.87439488"
                        z3="11.82423"
                        zFract="0.57218162"/>
                  <atom elementType="Fe"
                        id="a65"
                        x3="2.84004"
                        xFract="0.250658"
                        y3="0.00059"
                        yFract="0.00005207"
                        z3="13.21162"
                        zFract="0.63931826"/>
                  <atom elementType="Fe"
                        id="a66"
                        x3="5.66565"
                        xFract="0.50004243"
                        y3="-0.00151"
                        yFract="-0.00013327"
                        z3="13.2241"
                        zFract="0.63992217"/>
                  <atom elementType="Fe"
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                        x3="8.51276"
                        xFract="0.75132442"
                        y3="11.34161"
                        yFract="1.0009948"
                        z3="13.32916"
                        zFract="0.64500609"/>
                  <atom elementType="Fe"
                        id="a68"
                        x3="11.31696"
                        xFract="0.99881923"
                        y3="11.32982"
                        yFract="0.99995423"
                        z3="13.23733"
                        zFract="0.64056238"/>
                  <atom elementType="Fe"
                        id="a69"
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                        xFract="0.25041264"
                        y3="2.83419"
                        yFract="0.25014169"
                        z3="13.22603"
                        zFract="0.64001557"/>
                  <atom elementType="Fe"
                        id="a70"
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                        xFract="0.50113331"
                        y3="2.83719"
                        yFract="0.25040646"
                        z3="13.23102"
                        zFract="0.64025703"/>
                  <atom elementType="Fe"
                        id="a71"
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                        xFract="0.7503165"
                        y3="2.7974"
                        yFract="0.24689465"
                        z3="13.24115"
                        zFract="0.64074723"/>
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                        xFract="1.00135666"
                        y3="2.79383"
                        yFract="0.24657957"
                        z3="13.23743"
                        zFract="0.64056722"/>
                  <atom elementType="Fe"
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                        y3="5.68354"
                        yFract="0.50162138"
                        z3="13.23001"
                        zFract="0.64020816"/>
                  <atom elementType="Fe"
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                        yFract="0.50060199"
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                        zFract="0.63916921"/>
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                        yFract="0.50139632"
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                        zFract="0.6396478"/>
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                        zFract="0.64632667"/>
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                        yFract="0.74364062"
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                        zFract="0.63879128"/>
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                        xFract="0.49356866"
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                        yFract="0.74986197"
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                        zFract="0.64062722"/>
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                        y3="8.50878"
                        yFract="0.75097315"
                        z3="13.29424"
                        zFract="0.64331629"/>
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                        yFract="0.87257675"
                        z3="13.95697"
                        zFract="0.67538619"/>
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                        y3="9.0551"
                        yFract="0.7991906"
                        z3="14.86864"
                        zFract="0.71950245"/>
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                        xFract="0.80897318"
                        y3="9.84735"
                        yFract="0.86911348"
                        z3="14.73299"
                        zFract="0.71293827"/>
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                        xFract="1.00739179"
                        y3="8.48293"
                        yFract="0.74869166"
                        z3="15.68631"
                        zFract="0.75907"/>
                  <atom elementType="H"
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                        xFract="0.09999966"
                        y3="9.90787"
                        yFract="0.8744549"
                        z3="15.26145"
                        zFract="0.73851077"/>
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                  <bond atomRefs2="a46 a61" order="S"/>
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                  <bond atomRefs2="a50 a65" order="S"/>
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                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a75" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a57 a78" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a81" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a67 a83" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
               </bondArray>
               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</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 23 2019 15:17:44) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T11:26:32.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516927</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="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="1.41629232"
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                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
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                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
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                  <bond atomRefs2="a34 a49" order="S"/>
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                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
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                  <bond atomRefs2="a52 a71" order="S"/>
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                  <bond atomRefs2="a53 a75" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a57 a78" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a67 a83" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
               </bondArray>
               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</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-02</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">1136.0000</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">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 Fe_pv 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Fe C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">55.85 12.01 16.00 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">14.00 4.00 6.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">80 2 1 2</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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                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a54" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a54" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a43 a60" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a58" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a59" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a48 a58" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a65" order="S"/>
                  <bond atomRefs2="a49 a69" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a75" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a57 a78" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a81" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a67 a83" order="S"/>
                  <bond atomRefs2="a67 a81" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
               </bondArray>
               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</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 23 2019 15:17:44) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T11:26:32.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516927</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="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="2.83509963"
                        xFract="0.25022197"
                        y3="0.00607159"
                        yFract="0.00053587"
                        z3="10.37472257"
                        zFract="0.50203908"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="0.00010401"
                        xFract="0.00000918"
                        y3="0.00663425"
                        yFract="0.00058553"
                        z3="10.36884705"
                        zFract="0.50175476"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="5.66631601"
                        xFract="0.50010121"
                        y3="0.00147929"
                        yFract="0.00013056"
                        z3="10.37772108"
                        zFract="0.50218418"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="8.49473856"
                        xFract="0.74973387"
                        y3="11.32972568"
                        yFract="0.99994591"
                        z3="10.38342281"
                        zFract="0.50246009"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="11.3281068"
                        xFract="0.99980303"
                        y3="2.83044762"
                        yFract="0.24981139"
                        z3="10.37733485"
                        zFract="0.50216549"/>
                  <atom elementType="Fe"
                        id="a38"
                        x3="2.8341557"
                        xFract="0.25013866"
                        y3="2.83212972"
                        yFract="0.24995985"
                        z3="10.37620013"
                        zFract="0.50211058"/>
                  <atom elementType="Fe"
                        id="a39"
                        x3="5.66993436"
                        xFract="0.50042056"
                        y3="2.83195897"
                        yFract="0.24994478"
                        z3="10.38000479"
                        zFract="0.50229469"/>
                  <atom elementType="Fe"
                        id="a40"
                        x3="8.49738533"
                        xFract="0.74996747"
                        y3="2.83312158"
                        yFract="0.25004739"
                        z3="10.38046583"
                        zFract="0.502317"/>
                  <atom elementType="Fe"
                        id="a41"
                        x3="2.82960317"
                        xFract="0.24973686"
                        y3="5.66448979"
                        yFract="0.49994003"
                        z3="10.37644666"
                        zFract="0.50212251"/>
                  <atom elementType="Fe"
                        id="a42"
                        x3="5.66814224"
                        xFract="0.50026239"
                        y3="5.66983828"
                        yFract="0.50041208"
                        z3="10.38216616"
                        zFract="0.50239928"/>
                  <atom elementType="Fe"
                        id="a43"
                        x3="11.32626313"
                        xFract="0.99964031"
                        y3="5.66390231"
                        yFract="0.49988818"
                        z3="10.37876716"
                        zFract="0.5022348"/>
                  <atom elementType="Fe"
                        id="a44"
                        x3="8.49788568"
                        xFract="0.75001163"
                        y3="5.66596001"
                        yFract="0.50006979"
                        z3="10.38537898"
                        zFract="0.50255475"/>
                  <atom elementType="Fe"
                        id="a45"
                        x3="0.00015069"
                        xFract="0.0000133"
                        y3="8.49177432"
                        yFract="0.74947225"
                        z3="10.37144011"
                        zFract="0.50188024"/>
                  <atom elementType="Fe"
                        id="a46"
                        x3="2.83457334"
                        xFract="0.25017552"
                        y3="8.4978808"
                        yFract="0.7500112"
                        z3="10.37323757"
                        zFract="0.50196722"/>
                  <atom elementType="Fe"
                        id="a47"
                        x3="8.49307742"
                        xFract="0.74958726"
                        y3="8.49413409"
                        yFract="0.74968052"
                        z3="10.38515559"
                        zFract="0.50254394"/>
                  <atom elementType="Fe"
                        id="a48"
                        x3="5.66443427"
                        xFract="0.49993513"
                        y3="8.49638701"
                        yFract="0.74987936"
                        z3="10.38117279"
                        zFract="0.50235121"/>
                  <atom elementType="Fe"
                        id="a49"
                        x3="1.41293978"
                        xFract="0.12470411"
                        y3="1.4147557"
                        yFract="0.12486438"
                        z3="11.84401486"
                        zFract="0.57313902"/>
                  <atom elementType="Fe"
                        id="a50"
                        x3="4.25339209"
                        xFract="0.3753985"
                        y3="1.41671007"
                        yFract="0.12503687"
                        z3="11.84220583"
                        zFract="0.57305148"/>
                  <atom elementType="Fe"
                        id="a51"
                        x3="7.09323506"
                        xFract="0.62603911"
                        y3="1.40613614"
                        yFract="0.12410363"
                        z3="11.851755"
                        zFract="0.57351357"/>
                  <atom elementType="Fe"
                        id="a52"
                        x3="9.91719934"
                        xFract="0.87527829"
                        y3="1.40998075"
                        yFract="0.12444295"
                        z3="11.84258855"
                        zFract="0.57307"/>
                  <atom elementType="Fe"
                        id="a53"
                        x3="1.40626372"
                        xFract="0.12411489"
                        y3="4.23932027"
                        yFract="0.37415654"
                        z3="11.83548862"
                        zFract="0.57272643"/>
                  <atom elementType="Fe"
                        id="a54"
                        x3="4.24768511"
                        xFract="0.37489481"
                        y3="4.25454201"
                        yFract="0.37549999"
                        z3="11.84154331"
                        zFract="0.57301942"/>
                  <atom elementType="Fe"
                        id="a55"
                        x3="7.08795285"
                        xFract="0.62557291"
                        y3="4.25181128"
                        yFract="0.37525898"
                        z3="11.8483591"
                        zFract="0.57334924"/>
                  <atom elementType="Fe"
                        id="a56"
                        x3="9.91977348"
                        xFract="0.87550548"
                        y3="4.2465855"
                        yFract="0.37479776"
                        z3="11.85310733"
                        zFract="0.57357901"/>
                  <atom elementType="Fe"
                        id="a57"
                        x3="1.40950295"
                        xFract="0.12440078"
                        y3="7.08463522"
                        yFract="0.6252801"
                        z3="11.81730637"
                        zFract="0.57184658"/>
                  <atom elementType="Fe"
                        id="a58"
                        x3="4.23971581"
                        xFract="0.37419145"
                        y3="7.08591271"
                        yFract="0.62539285"
                        z3="11.83954375"
                        zFract="0.57292266"/>
                  <atom elementType="Fe"
                        id="a59"
                        x3="7.08718919"
                        xFract="0.62550551"
                        y3="7.09179157"
                        yFract="0.62591171"
                        z3="11.85914673"
                        zFract="0.57387126"/>
                  <atom elementType="Fe"
                        id="a60"
                        x3="9.91410219"
                        xFract="0.87500494"
                        y3="7.08902583"
                        yFract="0.62566761"
                        z3="11.84974552"
                        zFract="0.57341633"/>
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                        id="a61"
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-02</scalar>
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:idipol">
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         <module dictRef="cc:finalization" id="finalization">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                        zFract="0.57283538"/>
                  <atom elementType="Fe"
                        id="a63"
                        x3="7.07442"
                        xFract="0.62437852"
                        y3="9.90571"
                        yFract="0.87426426"
                        z3="11.84672"
                        zFract="0.57326992"/>
                  <atom elementType="Fe"
                        id="a64"
                        x3="9.90803"
                        xFract="0.87446902"
                        y3="9.90564"
                        yFract="0.87425808"
                        z3="11.79548"
                        zFract="0.57079039"/>
                  <atom elementType="Fe"
                        id="a65"
                        x3="2.8378"
                        xFract="0.2504603"
                        y3="-0.01474"
                        yFract="-0.00130093"
                        z3="13.20971"
                        zFract="0.63922583"/>
                  <atom elementType="Fe"
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                        x3="5.66724"
                        xFract="0.50018276"
                        y3="0.00796"
                        yFract="0.00070254"
                        z3="13.21545"
                        zFract="0.63950359"/>
                  <atom elementType="Fe"
                        id="a67"
                        x3="8.51487"
                        xFract="0.75151064"
                        y3="11.3537"
                        yFract="1.00206185"
                        z3="13.3246"
                        zFract="0.64478543"/>
                  <atom elementType="Fe"
                        id="a68"
                        x3="11.27719"
                        xFract="0.99530918"
                        y3="11.27611"
                        yFract="0.99521386"
                        z3="13.22103"
                        zFract="0.63977361"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="2.83857"
                        xFract="0.25052826"
                        y3="2.84272"
                        yFract="0.25089453"
                        z3="13.22215"
                        zFract="0.63982781"/>
                  <atom elementType="Fe"
                        id="a70"
                        x3="5.67818"
                        xFract="0.50114831"
                        y3="2.84501"
                        yFract="0.25109665"
                        z3="13.23056"
                        zFract="0.64023478"/>
                  <atom elementType="Fe"
                        id="a71"
                        x3="8.49126"
                        xFract="0.74942686"
                        y3="2.80016"
                        yFract="0.24713825"
                        z3="13.23799"
                        zFract="0.64059432"/>
                  <atom elementType="Fe"
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                        xFract="1.00038847"
                        y3="2.79479"
                        yFract="0.2466643"
                        z3="13.22858"
                        zFract="0.64013896"/>
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                        y3="5.70302"
                        yFract="0.50334065"
                        z3="13.22711"
                        zFract="0.64006783"/>
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                        yFract="0.50078115"
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                        zFract="0.6400567"/>
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                        yFract="0.50331682"
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                        yFract="0.50254633"
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                        zFract="0.6400025"/>
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                        yFract="0.74480211"
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                        zFract="0.64318563"/>
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                        zFract="0.6483431"/>
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                        y3="8.50508"
                        yFract="0.75064659"
                        z3="13.23649"
                        zFract="0.64052173"/>
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                        y3="8.49935"
                        yFract="0.75014087"
                        z3="13.30618"
                        zFract="0.64389407"/>
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                        xFract="0.89034056"
                        y3="9.89321"
                        yFract="0.87316102"
                        z3="13.9161"
                        zFract="0.67340847"/>
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                        y3="8.24264"
                        yFract="0.727484"
                        z3="14.74489"
                        zFract="0.71351412"/>
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                        xFract="0.8011314"
                        y3="9.94549"
                        yFract="0.87777518"
                        z3="14.76738"
                        zFract="0.71460242"/>
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                        xFract="0.11881904"
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                        yFract="0.64280604"
                        z3="15.2805"
                        zFract="0.73943261"/>
                  <atom elementType="H"
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                        xFract="0.14541843"
                        y3="9.06922"
                        yFract="0.80043681"
                        z3="15.45426"
                        zFract="0.74784096"/>
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                  <bond atomRefs2="a46 a57" order="S"/>
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                  <bond atomRefs2="a46 a62" order="S"/>
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                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a75" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a81" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a67 a83" order="S"/>
                  <bond atomRefs2="a67 a81" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
               </bondArray>
               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</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 23 2019 15:17:44) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T11:26:32.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516927</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="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="4.24887695"
                        xFract="0.3750"
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                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
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                  <bond atomRefs2="a35 a50" order="S"/>
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                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a37 a52" order="S"/>
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                  <bond atomRefs2="a51 a70" order="S"/>
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                  <bond atomRefs2="a52 a71" order="S"/>
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                  <bond atomRefs2="a54 a69" order="S"/>
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                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a67 a83" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a68 a78" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
               </bondArray>
               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</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-02</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">1136.0000</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">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 Fe_pv 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Fe C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">55.85 12.01 16.00 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">14.00 4.00 6.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">80 2 1 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-664.56451712</array>
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                            size="1"
                            units="nonsi:electronvolt">-664.66067422</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-664.59656949</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0478</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4612622E-02</array>
                  </module>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516927</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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                        z3="10.36632"
                        zFract="0.50163247"/>
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                        id="a47"
                        x3="8.4923"
                        xFract="0.74951865"
                        y3="8.49626"
                        yFract="0.74986815"
                        z3="10.38628"
                        zFract="0.50259835"/>
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                        zFract="0.50224413"/>
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                        yFract="0.12623806"
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                        zFract="0.57313588"/>
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                        zFract="0.5733938"/>
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                        zFract="0.57305846"/>
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                        yFract="0.37858357"
                        z3="11.86669"
                        zFract="0.57423628"/>
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                        z3="11.85526"
                        zFract="0.57368318"/>
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                        yFract="0.37584932"
                        z3="11.8511"
                        zFract="0.57348187"/>
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                        zFract="0.57397304"/>
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                        zFract="0.57257213"/>
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                        zFract="0.57400691"/>
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                        zFract="0.57179014"/>
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                        z3="11.83281"
                        zFract="0.57259681"/>
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                        zFract="0.57315959"/>
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                        yFract="0.87468966"
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                        zFract="0.57065199"/>
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                        yFract="-0.00132741"
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                        zFract="0.63956408"/>
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                        yFract="1.00161173"
                        z3="13.31511"
                        zFract="0.6443262"/>
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                        y3="11.27746"
                        yFract="0.99533301"
                        z3="13.22051"
                        zFract="0.63974845"/>
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                        z3="13.23347"
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                        yFract="0.25126081"
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                        zFract="0.63983265"/>
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                        z3="14.74682"
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                        zFract="0.74082868"/>
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                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
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                  <bond atomRefs2="a56 a76" order="S"/>
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                  <bond atomRefs2="a56 a71" order="S"/>
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                  <bond atomRefs2="a59 a80" order="S"/>
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                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
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                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a81" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a67 a83" order="S"/>
                  <bond atomRefs2="a67 a81" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a73 a77" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
               </bondArray>
               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</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 23 2019 15:17:44) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T11:26:32.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516927</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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                  <bond atomRefs2="a56 a71" order="S"/>
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                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a81" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
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                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
               </bondArray>
               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</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-02</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">1136.0000</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">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>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a54" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a54" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a43 a60" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a45 a64" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a58" order="S"/>
                  <bond atomRefs2="a47 a59" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a58" order="S"/>
                  <bond atomRefs2="a49 a65" order="S"/>
                  <bond atomRefs2="a49 a69" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a51 a67" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a67" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a75" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a82" order="S"/>
                  <bond atomRefs2="a57 a78" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a81" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a73 a82" order="S"/>
                  <bond atomRefs2="a75 a82" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
               </bondArray>
               <formula concise="C2H2Fe80O">
                  <atomArray count="2 2 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4507.620799999994</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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-07-18T16:23:51.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516927</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="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a4"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a5"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a6"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a7"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a10"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a12"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a13"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a15"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a16"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="8.4977539"
                        yFract="0.7500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a17"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a18"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a20"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a21"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a22"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a23"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a24"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a25"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a26"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a27"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a28"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a29"
                        x3="1.41629232"
                        xFract="0.1250"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a30"
                        x3="4.24887695"
                        xFract="0.3750"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a31"
                        x3="7.08146159"
                        xFract="0.6250"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a32"
                        x3="9.91404622"
                        xFract="0.8750"
                        y3="9.91404622"
                        yFract="0.8750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
                  <atom elementType="Fe"
                        id="a33"
                        x3="2.83070731"
                        xFract="0.24983431"
                        y3="0.00237846"
                        yFract="0.00020992"
                        z3="10.37656776"
                        zFract="0.50212837"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="0.00044517"
                        xFract="0.00003929"
                        y3="0.00529863"
                        yFract="0.00046765"
                        z3="10.37054717"
                        zFract="0.50183703"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="5.66307905"
                        xFract="0.49981552"
                        y3="0.00031124"
                        yFract="0.00002747"
                        z3="10.37801577"
                        zFract="0.50219844"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="8.4927417"
                        xFract="0.74955763"
                        y3="11.3303263"
                        yFract="0.99999892"
                        z3="10.38206718"
                        zFract="0.50239449"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="11.32726122"
                        xFract="0.9997284"
                        y3="2.83473672"
                        yFract="0.25018994"
                        z3="10.37869751"
                        zFract="0.50223143"/>
                  <atom elementType="Fe"
                        id="a38"
                        x3="2.83094649"
                        xFract="0.24985542"
                        y3="2.83664735"
                        yFract="0.25035857"
                        z3="10.37787938"
                        zFract="0.50219184"/>
                  <atom elementType="Fe"
                        id="a39"
                        x3="5.66996121"
                        xFract="0.50042293"
                        y3="2.83083908"
                        yFract="0.24984594"
                        z3="10.38214488"
                        zFract="0.50239825"/>
                  <atom elementType="Fe"
                        id="a40"
                        x3="8.49882304"
                        xFract="0.75009436"
                        y3="2.83339997"
                        yFract="0.25007196"
                        z3="10.38069687"
                        zFract="0.50232818"/>
                  <atom elementType="Fe"
                        id="a41"
                        x3="2.83163164"
                        xFract="0.24991589"
                        y3="5.66257372"
                        yFract="0.49977092"
                        z3="10.37553719"
                        zFract="0.5020785"/>
                  <atom elementType="Fe"
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               <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">-.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>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1136.0000</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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 Fe_pv 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Fe C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">55.847 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">14.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">80 2 1 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">211.628</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">209.598</scalar>
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               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-665.06484628</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-665.02595138</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-665.04539883</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0556</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1162635E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.33033854</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516927</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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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.36292952"/>
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                        y3="0.0000"
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                        xFract="0.24999959"
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         </module>
      </module>
   </module>
</module>
