<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
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               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.80899672</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794</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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                        zFract="0.20239372"/>
                  <atom elementType="H"
                        id="a81"
                        x3="12.52950731"
                        xFract="0.97665745"
                        y3="10.81958643"
                        yFract="0.73060901"
                        z3="5.13089595"
                        zFract="0.21126925"/>
                  <atom elementType="H"
                        id="a82"
                        x3="3.08115535"
                        xFract="0.24017172"
                        y3="5.88020685"
                        yFract="0.3970699"
                        z3="5.32889624"
                        zFract="0.21942209"/>
                  <atom elementType="H"
                        id="a83"
                        x3="7.28504156"
                        xFract="0.56785873"
                        y3="0.02092023"
                        yFract="0.00141267"
                        z3="5.21128934"
                        zFract="0.21457952"/>
                  <atom elementType="H"
                        id="a84"
                        x3="3.63310207"
                        xFract="0.28319519"
                        y3="12.07150703"
                        yFract="0.81514685"
                        z3="8.99127268"
                        zFract="0.37022373"/>
                  <atom elementType="H"
                        id="a85"
                        x3="3.63310207"
                        xFract="0.28319519"
                        y3="10.21821262"
                        yFract="0.69000033"
                        z3="8.99127268"
                        zFract="0.37022373"/>
                  <atom elementType="O"
                        id="a86"
                        x3="4.44739991"
                        xFract="0.34666856"
                        y3="3.27426888"
                        yFract="0.22109998"
                        z3="6.59617278"
                        zFract="0.27160334"/>
                  <atom elementType="O"
                        id="a87"
                        x3="10.04596277"
                        xFract="0.78306865"
                        y3="14.54934614"
                        yFract="0.9824667"
                        z3="7.84373585"
                        zFract="0.32297287"/>
                  <atom elementType="O"
                        id="a88"
                        x3="4.6296712"
                        xFract="0.36087635"
                        y3="13.14582732"
                        yFract="0.88769196"
                        z3="5.79945938"
                        zFract="0.23879795"/>
                  <atom elementType="O"
                        id="a89"
                        x3="3.07770743"
                        xFract="0.23990296"
                        y3="9.44993254"
                        yFract="0.63812105"
                        z3="5.42693855"
                        zFract="0.22345907"/>
                  <atom elementType="O"
                        id="a90"
                        x3="1.3969797"
                        xFract="0.1088926"
                        y3="1.96543805"
                        yFract="0.13271919"
                        z3="6.96157732"
                        zFract="0.2866492"/>
                  <atom elementType="O"
                        id="a91"
                        x3="10.91662224"
                        xFract="0.85093533"
                        y3="7.98937954"
                        yFract="0.53949499"
                        z3="7.24937456"
                        zFract="0.29849951"/>
                  <atom elementType="O"
                        id="a92"
                        x3="3.71867924"
                        xFract="0.28986581"
                        y3="0.17021801"
                        yFract="0.01149423"
                        z3="8.22234908"
                        zFract="0.33856261"/>
                  <atom elementType="O"
                        id="a93"
                        x3="0.59477649"
                        xFract="0.04636199"
                        y3="5.33808354"
                        yFract="0.3604622"
                        z3="6.40461242"
                        zFract="0.26371567"/>
                  <atom elementType="O"
                        id="a94"
                        x3="8.25326316"
                        xFract="0.64333024"
                        y3="8.82860064"
                        yFract="0.59616467"
                        z3="6.47008203"
                        zFract="0.26641144"/>
                  <atom elementType="O"
                        id="a95"
                        x3="12.75290878"
                        xFract="0.99407128"
                        y3="14.47570115"
                        yFract="0.97749371"
                        z3="6.20382506"
                        zFract="0.25544807"/>
                  <atom elementType="O"
                        id="a96"
                        x3="9.79614542"
                        xFract="0.76359574"
                        y3="5.50751786"
                        yFract="0.37190351"
                        z3="5.84552298"
                        zFract="0.24069466"/>
                  <atom elementType="O"
                        id="a97"
                        x3="12.40934568"
                        xFract="0.96729102"
                        y3="10.9870131"
                        yFract="0.74191475"
                        z3="6.09267363"
                        zFract="0.25087131"/>
                  <atom elementType="O"
                        id="a98"
                        x3="3.32192583"
                        xFract="0.25893944"
                        y3="6.22951258"
                        yFract="0.4206573"
                        z3="6.21066207"
                        zFract="0.25572959"/>
                  <atom elementType="O"
                        id="a99"
                        x3="7.63389212"
                        xFract="0.59505114"
                        y3="0.22644289"
                        yFract="0.0152909"
                        z3="6.09971173"
                        zFract="0.25116111"/>
                  <atom elementType="C"
                        id="a100"
                        x3="3.63310207"
                        xFract="0.28319519"
                        y3="11.14485983"
                        yFract="0.75257359"
                        z3="8.45627282"
                        zFract="0.34819463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a84" order="S"/>
                  <bond atomRefs2="a4 a100" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a6 a43" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a98" order="S"/>
                  <bond atomRefs2="a7 a86" order="S"/>
                  <bond atomRefs2="a8 a96" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a9 a48" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a96" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a13 a64" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a96" order="S"/>
                  <bond atomRefs2="a15 a91" order="S"/>
                  <bond atomRefs2="a17 a56" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a17 a60" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a18 a65" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a89" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a98" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a94" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a22 a69" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a22 a65" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a89" order="S"/>
                  <bond atomRefs2="a23 a88" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a100" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a25 a68" order="S"/>
                  <bond atomRefs2="a25 a64" order="S"/>
                  <bond atomRefs2="a25 a63" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a27 a97" order="S"/>
                  <bond atomRefs2="a27 a91" order="S"/>
                  <bond atomRefs2="a28 a98" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a87" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a89" order="S"/>
                  <bond atomRefs2="a32 a100" order="S"/>
                  <bond atomRefs2="a33 a99" order="S"/>
                  <bond atomRefs2="a34 a90" order="S"/>
                  <bond atomRefs2="a34 a92" order="S"/>
                  <bond atomRefs2="a34 a86" order="S"/>
                  <bond atomRefs2="a35 a94" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a97" order="S"/>
                  <bond atomRefs2="a37 a88" order="S"/>
                  <bond atomRefs2="a70 a86" order="S"/>
                  <bond atomRefs2="a71 a87" order="S"/>
                  <bond atomRefs2="a72 a88" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a90" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a92" order="S"/>
                  <bond atomRefs2="a77 a93" order="S"/>
                  <bond atomRefs2="a78 a94" order="S"/>
                  <bond atomRefs2="a80 a96" order="S"/>
                  <bond atomRefs2="a81 a97" order="S"/>
                  <bond atomRefs2="a82 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a84 a100" order="S"/>
                  <bond atomRefs2="a85 a100" order="S"/>
               </bondArray>
               <formula concise="CH16Br32Fe37O14">
                  <atomArray count="1 16 32 37 14" elementType="C H Br Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4859.1952999999985</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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">846.0000</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</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>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="5">2 -1 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">4 0 0 0 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">0 0 0 0 0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Fe_pv 02Aug2007|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Fe Br H O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">55.85 79.90 1.00 16.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">14.00 7.00 1.00 6.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">37 32 16 14 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.040</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="100">3.547 3.492 3.529 3.401 3.539 3.476 3.412 3.327 3.590 3.505 3.320 3.569 3.584 3.483 3.453 3.463 3.533 3.481 3.443 3.347 3.543 3.487 3.296 3.314 3.588 3.431 3.472 3.388 3.588 3.462 3.436 3.280 3.482 3.643 3.380 3.130 3.314 0.001 0.003 0.002 0.002 0.001 0.002 0.002 0.002 0.002 0.003 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.002 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.003 0.002 0.002 0.001 0.003 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">1.153</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.460</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.795</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">132.408</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.42612229</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.42038114</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.42325171</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4973</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9066656E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.828968144861264</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.808996720316804</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.286051794319686</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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         </module>
      </module>
   </module>
</module>
