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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
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        id="vasp.outcar">
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               </parameter>
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            <parameterList/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a61 a78" order="S"/>
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                  <bond atomRefs2="a62 a77" order="S"/>
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                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a65 a83" order="S"/>
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                  <bond atomRefs2="a69 a81" order="S"/>
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                  <bond atomRefs2="a72 a82" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</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-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1131.0000</scalar>
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:aexx">
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                         dictRef="v:pseudopotential"
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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="83">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</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.113</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-1.623</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">213.221</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">211.485</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-651.33655130</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-651.29938156</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-651.31796643</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0601</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4494506E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.330338539582355</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.330338539582355</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.66516926979118</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.5000"
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                        id="a4"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.5000"
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                        id="a5"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.5000"
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                        id="a6"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.5000"
                        zFract="0.36292952"/>
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                        y3="2.83258463"
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                  <atom elementType="Fe"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.5000"
                        zFract="0.36292952"/>
                  <atom elementType="Fe"
                        id="a9"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.5000"
                        zFract="0.36292952"/>
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                        id="a10"
                        x3="5.66516927"
                        xFract="0.5000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.5000"
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                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.5000"
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                        id="a12"
                        x3="8.4977539"
                        xFract="0.7500"
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                        yFract="0.5000"
                        z3="7.5000"
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                        id="a13"
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                        id="a15"
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                        z3="10.37633934"
                        zFract="0.50211732"/>
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                        y3="1.39780168"
                        yFract="0.12336804"
                        z3="11.86178533"
                        zFract="0.57399894"/>
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                        y3="1.43130531"
                        yFract="0.12632503"
                        z3="11.83403752"
                        zFract="0.57265621"/>
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                        xFract="0.6250"
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                        yFract="0.12479337"
                        z3="11.85086126"
                        zFract="0.57347032"/>
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                        y3="1.43130531"
                        yFract="0.12632503"
                        z3="11.83403752"
                        zFract="0.57265621"/>
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                        xFract="0.1250"
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                        yFract="0.37567642"
                        z3="11.84630096"
                        zFract="0.57324965"/>
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                        xFract="0.37494348"
                        y3="4.24554288"
                        yFract="0.37470574"
                        z3="11.8565601"
                        zFract="0.57374609"/>
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                        yFract="0.37487011"
                        z3="11.84744546"
                        zFract="0.57330503"/>
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                        z3="11.8565601"
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                        yFract="0.62624"
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                        zFract="0.57358373"/>
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                        zFract="0.57334724"/>
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                        zFract="0.57348582"/>
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                        z3="11.83463817"
                        zFract="0.57268528"/>
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                        yFract="0.87462933"
                        z3="11.84348082"
                        zFract="0.57311318"/>
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                        z3="13.25488845"
                        zFract="0.64141204"/>
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                        x3="5.6609885"
                        xFract="0.49963101"
                        y3="-0.02891323"
                        yFract="-0.00255184"
                        z3="13.2604361"
                        zFract="0.6416805"/>
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                        xFract="0.75036899"
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                  <bond atomRefs2="a55 a76" order="S"/>
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                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
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                  <bond atomRefs2="a59 a80" order="S"/>
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                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
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                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a72 a82" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T15:52:17.000</scalar>
               </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>
                  <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"
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                        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"
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                  <bond atomRefs2="a17 a38" order="S"/>
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                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
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                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
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                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
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                  <bond atomRefs2="a24 a40" order="S"/>
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                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
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                  <bond atomRefs2="a50 a65" order="S"/>
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                  <bond atomRefs2="a54 a69" order="S"/>
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                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a75" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a60 a75" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a62 a66" 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="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a65 a81" order="S"/>
                  <bond atomRefs2="a69 a82" order="S"/>
                  <bond atomRefs2="a69 a81" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1131.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE 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>
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                  <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 1 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a39 a54" 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 a58" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a43 a60" order="S"/>
                  <bond atomRefs2="a43 a56" 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 a62" order="S"/>
                  <bond atomRefs2="a46 a58" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a47 a59" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a58" order="S"/>
                  <bond atomRefs2="a49 a81" order="S"/>
                  <bond atomRefs2="a49 a69" order="S"/>
                  <bond atomRefs2="a49 a65" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a52 a68" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a75" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a60 a75" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a62 a66" 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 a66" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a81" order="S"/>
                  <bond atomRefs2="a69 a82" order="S"/>
                  <bond atomRefs2="a69 a81" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T15:52:17.000</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="2.83510552"
                        xFract="0.25022249"
                        y3="0.00391848"
                        yFract="0.00034584"
                        z3="10.38102792"
                        zFract="0.5023442"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="11.32780224"
                        xFract="0.99977615"
                        y3="0.00393763"
                        yFract="0.00034753"
                        z3="10.38103268"
                        zFract="0.50234443"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="5.67041159"
                        xFract="0.50046268"
                        y3="0.00187766"
                        yFract="0.00016572"
                        z3="10.37814265"
                        zFract="0.50220458"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="8.49245391"
                        xFract="0.74953223"
                        y3="0.00188775"
                        yFract="0.00016661"
                        z3="10.37812488"
                        zFract="0.50220372"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="0.0010467"
                        xFract="0.00009238"
                        y3="2.83639231"
                        yFract="0.25033606"
                        z3="10.3872128"
                        zFract="0.50264349"/>
                  <atom elementType="Fe"
                        id="a38"
                        x3="2.8315248"
                        xFract="0.24990646"
                        y3="2.83640047"
                        yFract="0.25033678"
                        z3="10.38721404"
                        zFract="0.50264355"/>
                  <atom elementType="Fe"
                        id="a39"
                        x3="5.66945928"
                        xFract="0.50037863"
                        y3="2.83725171"
                        yFract="0.25041191"
                        z3="10.37863696"
                        zFract="0.5022285"/>
                  <atom elementType="Fe"
                        id="a40"
                        x3="8.49344679"
                        xFract="0.74961986"
                        y3="2.83726463"
                        yFract="0.25041305"
                        z3="10.37863201"
                        zFract="0.50222826"/>
                  <atom elementType="Fe"
                        id="a41"
                        x3="2.83400943"
                        xFract="0.25012575"
                        y3="5.67020153"
                        yFract="0.50044414"
                        z3="10.38137469"
                        zFract="0.50236098"/>
                  <atom elementType="Fe"
                        id="a42"
                        x3="5.66460615"
                        xFract="0.4999503"
                        y3="5.66531464"
                        yFract="0.50001283"
                        z3="10.38068819"
                        zFract="0.50232776"/>
                  <atom elementType="Fe"
                        id="a43"
                        x3="11.32889313"
                        xFract="0.99987243"
                        y3="5.67021626"
                        yFract="0.50044544"
                        z3="10.38137117"
                        zFract="0.50236081"/>
                  <atom elementType="Fe"
                        id="a44"
                        x3="8.49832518"
                        xFract="0.75005042"
                        y3="5.66532155"
                        yFract="0.50001344"
                        z3="10.38070162"
                        zFract="0.50232841"/>
                  <atom elementType="Fe"
                        id="a45"
                        x3="0.00245574"
                        xFract="0.00021674"
                        y3="8.50278242"
                        yFract="0.75044381"
                        z3="10.38150777"
                        zFract="0.50236742"/>
                  <atom elementType="Fe"
                        id="a46"
                        x3="2.83010476"
                        xFract="0.24978113"
                        y3="8.50274911"
                        yFract="0.75044087"
                        z3="10.38150446"
                        zFract="0.50236726"/>
                  <atom elementType="Fe"
                        id="a47"
                        x3="8.49624946"
                        xFract="0.74986722"
                        y3="8.49901339"
                        yFract="0.75011116"
                        z3="10.37771303"
                        zFract="0.50218379"/>
                  <atom elementType="Fe"
                        id="a48"
                        x3="5.66664482"
                        xFract="0.50013023"
                        y3="8.4990033"
                        yFract="0.75011027"
                        z3="10.37771922"
                        zFract="0.50218409"/>
                  <atom elementType="Fe"
                        id="a49"
                        x3="1.41627306"
                        xFract="0.1249983"
                        y3="1.41079903"
                        yFract="0.12451517"
                        z3="11.82345529"
                        zFract="0.57214413"/>
                  <atom elementType="Fe"
                        id="a50"
                        x3="4.25937553"
                        xFract="0.37592659"
                        y3="1.42909707"
                        yFract="0.12613013"
                        z3="11.83480419"
                        zFract="0.57269331"/>
                  <atom elementType="Fe"
                        id="a51"
                        x3="7.08140958"
                        xFract="0.62499541"
                        y3="1.41482708"
                        yFract="0.12487068"
                        z3="11.85218897"
                        zFract="0.57353457"/>
                  <atom elementType="Fe"
                        id="a52"
                        x3="9.90345632"
                        xFract="0.87406535"
                        y3="1.42911758"
                        yFract="0.12613194"
                        z3="11.83480109"
                        zFract="0.57269316"/>
                  <atom elementType="Fe"
                        id="a53"
                        x3="1.41626229"
                        xFract="0.12499735"
                        y3="4.25728633"
                        yFract="0.3757422"
                        z3="11.8409713"
                        zFract="0.57299174"/>
                  <atom elementType="Fe"
                        id="a54"
                        x3="4.24364506"
                        xFract="0.37453824"
                        y3="4.24368709"
                        yFract="0.37454195"
                        z3="11.85417965"
                        zFract="0.5736309"/>
                  <atom elementType="Fe"
                        id="a55"
                        x3="7.08145309"
                        xFract="0.62499925"
                        y3="4.24538483"
                        yFract="0.37469179"
                        z3="11.84895136"
                        zFract="0.5733779"/>
                  <atom elementType="Fe"
                        id="a56"
                        x3="9.91925784"
                        xFract="0.87545997"
                        y3="4.24374997"
                        yFract="0.3745475"
                        z3="11.85418853"
                        zFract="0.57363133"/>
                  <atom elementType="Fe"
                        id="a57"
                        x3="1.41627328"
                        xFract="0.12499832"
                        y3="7.0917586"
                        yFract="0.6259088"
                        z3="11.85093811"
                        zFract="0.57347404"/>
                  <atom elementType="Fe"
                        id="a58"
                        x3="4.24690275"
                        xFract="0.37482576"
                        y3="7.08803262"
                        yFract="0.62557995"
                        z3="11.84695056"
                        zFract="0.57328108"/>
                  <atom elementType="Fe"
                        id="a59"
                        x3="7.08145808"
                        xFract="0.62499969"
                        y3="7.08255383"
                        yFract="0.6250964"
                        z3="11.84825164"
                        zFract="0.57334404"/>
                  <atom elementType="Fe"
                        id="a60"
                        x3="9.91601374"
                        xFract="0.87517365"
                        y3="7.08810887"
                        yFract="0.62558668"
                        z3="11.84695076"
                        zFract="0.57328109"/>
                  <atom elementType="Fe"
                        id="a61"
                        x3="1.41627759"
                        xFract="0.1249987"
                        y3="9.92243385"
                        yFract="0.87574028"
                        z3="11.84676168"
                        zFract="0.57327194"/>
                  <atom elementType="Fe"
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                        yFract="0.87585085"
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                        zFract="0.57291644"/>
                  <atom elementType="Fe"
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                  <atom elementType="Fe"
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                        zFract="0.64166314"/>
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                        zFract="0.64142805"/>
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                        zFract="0.64124089"/>
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                        zFract="0.6444233"/>
                  <atom elementType="Fe"
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                        z3="13.23209759"
                        zFract="0.64030918"/>
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                        yFract="0.49927492"
                        z3="13.24183419"
                        zFract="0.64078034"/>
                  <atom elementType="Fe"
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                  <atom elementType="Fe"
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                        z3="13.24183212"
                        zFract="0.64078024"/>
                  <atom elementType="Fe"
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                        y3="8.53950983"
                        yFract="0.75368532"
                        z3="13.24115451"
                        zFract="0.64074745"/>
                  <atom elementType="Fe"
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                        y3="8.53985529"
                        yFract="0.75371581"
                        z3="13.24115121"
                        zFract="0.64074729"/>
                  <atom elementType="Fe"
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                        yFract="0.75000038"
                        z3="13.23980322"
                        zFract="0.64068206"/>
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                        yFract="0.75000705"
                        z3="13.23982636"
                        zFract="0.64068318"/>
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                        yFract="0.11671873"
                        z3="14.0204085"
                        zFract="0.67845602"/>
                  <atom elementType="O"
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                        y3="2.21404061"
                        yFract="0.19540816"
                        z3="14.92864454"
                        zFract="0.72240611"/>
                  <atom elementType="H"
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                        y3="11.2008049"
                        yFract="0.98856754"
                        z3="14.36546537"
                        zFract="0.69515353"/>
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                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <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 a75" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
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                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
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                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
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               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</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>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <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">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1131.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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                        xFract="0.49743084"
                        y3="2.82649735"
                        yFract="0.24946275"
                        z3="13.24319474"
                        zFract="0.64084618"/>
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                        x3="8.52684391"
                        xFract="0.75256744"
                        y3="2.82650827"
                        yFract="0.24946371"
                        z3="13.24321926"
                        zFract="0.64084736"/>
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                        yFract="0.24597446"
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                        yFract="0.50020974"
                        z3="13.234146"
                        zFract="0.6404083"/>
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                        yFract="0.49919891"
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                        zFract="0.64045335"/>
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                        zFract="0.64045476"/>
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                        zFract="0.64145388"/>
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                        zFract="0.64016005"/>
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                        y3="8.49881619"
                        yFract="0.75009376"
                        z3="13.229093"
                        zFract="0.64016379"/>
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                        yFract="0.1143265"
                        z3="13.89428442"
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                        yFract="0.20082902"
                        z3="14.79436462"
                        zFract="0.71590822"/>
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                        zFract="0.69834678"/>
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                  <bond atomRefs2="a49 a81" order="S"/>
                  <bond atomRefs2="a49 a72" 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="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a52 a68" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
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                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
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                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a75" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a60 a78" 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="a62 a66" 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 a66" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a81" order="S"/>
                  <bond atomRefs2="a69 a82" order="S"/>
                  <bond atomRefs2="a69 a81" order="S"/>
                  <bond atomRefs2="a72 a82" order="S"/>
                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T15:52:17.000</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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                        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"
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                  <bond atomRefs2="a49 a81" order="S"/>
                  <bond atomRefs2="a49 a65" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a68" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a75" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a60 a75" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a65 a81" order="S"/>
                  <bond atomRefs2="a69 a81" order="S"/>
                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1131.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE 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 1 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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                        xFract="0.62500079"
                        y3="7.08550383"
                        yFract="0.62535676"
                        z3="11.84981055"
                        zFract="0.57341948"/>
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                        xFract="0.87564211"
                        y3="7.08683185"
                        yFract="0.62547397"
                        z3="11.84315008"
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                        xFract="0.12499822"
                        y3="9.90851244"
                        yFract="0.8745116"
                        z3="11.81312312"
                        zFract="0.57164415"/>
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                        xFract="0.37290839"
                        y3="9.92813124"
                        yFract="0.87624312"
                        z3="11.85386127"
                        zFract="0.57361549"/>
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                        xFract="0.62499986"
                        y3="9.92568147"
                        yFract="0.87602691"
                        z3="11.86151918"
                        zFract="0.57398606"/>
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                        y3="0.02996749"
                        yFract="0.00264489"
                        z3="13.32860838"
                        zFract="0.6449794"/>
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                        xFract="0.49284685"
                        y3="11.32789388"
                        yFract="0.99978424"
                        z3="13.24489387"
                        zFract="0.6409284"/>
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                        z3="13.24491055"
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                        yFract="0.00264642"
                        z3="13.32867281"
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                        yFract="0.2481952"
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                        yFract="0.2054135"
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                  <bond atomRefs2="a50 a70" order="S"/>
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                  <bond atomRefs2="a51 a70" order="S"/>
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                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
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                  <bond atomRefs2="a59 a80" order="S"/>
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                  <bond atomRefs2="a59 a74" order="S"/>
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                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a60 a75" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
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                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a62 a66" 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="a63 a66" order="S"/>
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                  <bond atomRefs2="a69 a82" order="S"/>
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                  <bond atomRefs2="a72 a82" order="S"/>
                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
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               <formula concise="CHFe80O">
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T15:52:17.000</scalar>
               </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>
                  <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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               <atomArray>
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                        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"/>
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                        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"/>
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                        id="a7"
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                        xFract="0.7500"
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                        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"/>
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                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a33 a62" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a52" 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"/>
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                  <bond atomRefs2="a46 a57" order="S"/>
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                  <bond atomRefs2="a49 a69" order="S"/>
                  <bond atomRefs2="a49 a81" order="S"/>
                  <bond atomRefs2="a49 a68" order="S"/>
                  <bond atomRefs2="a49 a72" order="S"/>
                  <bond atomRefs2="a49 a65" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
                  <bond atomRefs2="a53 a75" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a59 a76" 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 a79" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a81" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a68 a72" order="S"/>
                  <bond atomRefs2="a69 a81" order="S"/>
                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1131.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE 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 1 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T15:52:17.000</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>
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                        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"/>
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                        id="a4"
                        x3="8.4977539"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        id="a5"
                        x3="2.83258463"
                        xFract="0.2500"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        id="a6"
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                        xFract="0.5000"
                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        yFract="0.2500"
                        z3="7.49999996"
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                        y3="2.83258463"
                        yFract="0.2500"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        xFract="0.2500"
                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        y3="5.66516927"
                        yFract="0.5000"
                        z3="7.49999996"
                        zFract="0.36292952"/>
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                        zFract="0.43146476"/>
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                        y3="1.41629232"
                        yFract="0.1250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
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                        z3="8.9162923"
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                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
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                        y3="4.24887695"
                        yFract="0.3750"
                        z3="8.9162923"
                        zFract="0.43146476"/>
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                        y3="7.08146159"
                        yFract="0.6250"
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                        zFract="0.43146476"/>
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                        y3="7.08146159"
                        yFract="0.6250"
                        z3="8.9162923"
                        zFract="0.43146476"/>
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                        y3="7.08146159"
                        yFract="0.6250"
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                        yFract="0.6250"
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                  <bond atomRefs2="a62 a77" order="S"/>
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                  <bond atomRefs2="a63 a79" order="S"/>
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                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
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                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
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               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</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>
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                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
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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="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
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                  <bond atomRefs2="a33 a62" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
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                  <bond atomRefs2="a36 a51" 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 a50" order="S"/>
                  <bond atomRefs2="a39 a54" 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 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 a60" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a58" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a47 a59" 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 a81" order="S"/>
                  <bond atomRefs2="a49 a68" order="S"/>
                  <bond atomRefs2="a49 a72" 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="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a53 a75" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a83" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a65 a81" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a69 a82" order="S"/>
                  <bond atomRefs2="a69 a81" order="S"/>
                  <bond atomRefs2="a72 a82" order="S"/>
                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T15:52:17.000</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="2.83465106"
                        xFract="0.25018238"
                        y3="11.32542401"
                        yFract="0.99956625"
                        z3="10.37350415"
                        zFract="0.50198012"/>
                  <atom elementType="Fe"
                        id="a34"
                        x3="11.32822577"
                        xFract="0.99981353"
                        y3="11.32548156"
                        yFract="0.99957133"
                        z3="10.3735182"
                        zFract="0.5019808"/>
                  <atom elementType="Fe"
                        id="a35"
                        x3="5.66627749"
                        xFract="0.50009781"
                        y3="0.00316672"
                        yFract="0.00027949"
                        z3="10.37938856"
                        zFract="0.50226487"/>
                  <atom elementType="Fe"
                        id="a36"
                        x3="8.49647256"
                        xFract="0.74988691"
                        y3="0.00319697"
                        yFract="0.00028216"
                        z3="10.37933524"
                        zFract="0.50226229"/>
                  <atom elementType="Fe"
                        id="a37"
                        x3="11.3228851"
                        xFract="0.99934217"
                        y3="2.84507452"
                        yFract="0.25110234"
                        z3="10.36794997"
                        zFract="0.50171135"/>
                  <atom elementType="Fe"
                        id="a38"
                        x3="2.8399983"
                        xFract="0.25065432"
                        y3="2.84509899"
                        yFract="0.2511045"
                        z3="10.3679539"
                        zFract="0.50171154"/>
                  <atom elementType="Fe"
                        id="a39"
                        x3="5.66714959"
                        xFract="0.50017478"
                        y3="2.83503743"
                        yFract="0.25021648"
                        z3="10.37950222"
                        zFract="0.50227037"/>
                  <atom elementType="Fe"
                        id="a40"
                        x3="8.49572249"
                        xFract="0.74982071"
                        y3="2.8350764"
                        yFract="0.25021992"
                        z3="10.37948713"
                        zFract="0.50226964"/>
                  <atom elementType="Fe"
                        id="a41"
                        x3="2.83499403"
                        xFract="0.25021265"
                        y3="5.67099601"
                        yFract="0.50051426"
                        z3="10.37699698"
                        zFract="0.50214914"/>
                  <atom elementType="Fe"
                        id="a42"
                        x3="5.66373372"
                        xFract="0.4998733"
                        y3="5.66279987"
                        yFract="0.49979088"
                        z3="10.3801263"
                        zFract="0.50230057"/>
                  <atom elementType="Fe"
                        id="a43"
                        x3="11.32786739"
                        xFract="0.9997819"
                        y3="5.67104042"
                        yFract="0.50051818"
                        z3="10.37698664"
                        zFract="0.50214864"/>
                  <atom elementType="Fe"
                        id="a44"
                        x3="8.49921416"
                        xFract="0.75012888"
                        y3="5.66282072"
                        yFract="0.49979272"
                        z3="10.38016681"
                        zFract="0.50230253"/>
                  <atom elementType="Fe"
                        id="a45"
                        x3="0.00294249"
                        xFract="0.0002597"
                        y3="8.50405561"
                        yFract="0.75055618"
                        z3="10.38045819"
                        zFract="0.50231663"/>
                  <atom elementType="Fe"
                        id="a46"
                        x3="2.82956941"
                        xFract="0.24973388"
                        y3="8.50395591"
                        yFract="0.75054738"
                        z3="10.38044847"
                        zFract="0.50231616"/>
                  <atom elementType="Fe"
                        id="a47"
                        x3="8.49872525"
                        xFract="0.75008573"
                        y3="8.50379773"
                        yFract="0.75053342"
                        z3="10.38047079"
                        zFract="0.50231724"/>
                  <atom elementType="Fe"
                        id="a48"
                        x3="5.66411113"
                        xFract="0.49990661"
                        y3="8.50376771"
                        yFract="0.75053077"
                        z3="10.38048939"
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                         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>
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                  <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 1 1 1</array>
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                        y3="2.83270174"
                        yFract="0.25001034"
                        z3="13.23709984"
                        zFract="0.64055124"/>
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                        yFract="0.25002007"
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                        zFract="0.64054955"/>
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                        yFract="0.17560448"
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                  <bond atomRefs2="a51 a71" order="S"/>
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                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a53 a75" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
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                  <bond atomRefs2="a54 a69" order="S"/>
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                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
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                  <bond atomRefs2="a55 a70" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a58 a74" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a77" order="S"/>
                  <bond atomRefs2="a58 a79" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a83" order="S"/>
                  <bond atomRefs2="a61 a77" 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 a80" order="S"/>
                  <bond atomRefs2="a64 a78" order="S"/>
                  <bond atomRefs2="a65 a81" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a68 a81" order="S"/>
                  <bond atomRefs2="a69 a81" order="S"/>
                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</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 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-02-27T14:46:19.000</scalar>
               </parameter>
            </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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                        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"/>
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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"
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                  <bond atomRefs2="a49 a65" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a52 a68" 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 a70" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a74" order="S"/>
                  <bond atomRefs2="a55 a74" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a55 a76" order="S"/>
                  <bond atomRefs2="a55 a70" 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 a74" order="S"/>
                  <bond atomRefs2="a59 a80" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a75" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a83" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</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">1131.0000</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">55.85 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 1 1 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a71" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a52 a68" order="S"/>
                  <bond atomRefs2="a53 a73" order="S"/>
                  <bond atomRefs2="a53 a69" order="S"/>
                  <bond atomRefs2="a54 a73" order="S"/>
                  <bond atomRefs2="a54 a70" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a74" 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 a75" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a56 a76" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a57 a78" 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 a80" order="S"/>
                  <bond atomRefs2="a59 a79" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a60 a75" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a61 a77" order="S"/>
                  <bond atomRefs2="a61 a83" order="S"/>
                  <bond atomRefs2="a61 a78" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a79" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a80" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a81" order="S"/>
                  <bond atomRefs2="a68 a72" order="S"/>
                  <bond atomRefs2="a69 a81" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
               </bondArray>
               <formula concise="CHFe80O">
                  <atomArray count="1 1 80 1" elementType="C H Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4495.610099999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
