<?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="O"
                        id="a84"
                        x3="4.44739991"
                        xFract="0.34666856"
                        y3="3.27426888"
                        yFract="0.22109998"
                        z3="6.59617278"
                        zFract="0.27160334"/>
                  <atom elementType="O"
                        id="a85"
                        x3="10.04596277"
                        xFract="0.78306865"
                        y3="14.54934614"
                        yFract="0.9824667"
                        z3="7.84373585"
                        zFract="0.32297287"/>
                  <atom elementType="O"
                        id="a86"
                        x3="4.6296712"
                        xFract="0.36087635"
                        y3="13.14582732"
                        yFract="0.88769196"
                        z3="5.79945938"
                        zFract="0.23879795"/>
                  <atom elementType="O"
                        id="a87"
                        x3="3.07770743"
                        xFract="0.23990296"
                        y3="9.44993254"
                        yFract="0.63812105"
                        z3="5.42693855"
                        zFract="0.22345907"/>
                  <atom elementType="O"
                        id="a88"
                        x3="1.3969797"
                        xFract="0.1088926"
                        y3="1.96543805"
                        yFract="0.13271919"
                        z3="6.96157732"
                        zFract="0.2866492"/>
                  <atom elementType="O"
                        id="a89"
                        x3="10.91662224"
                        xFract="0.85093533"
                        y3="7.98937954"
                        yFract="0.53949499"
                        z3="7.24937456"
                        zFract="0.29849951"/>
                  <atom elementType="O"
                        id="a90"
                        x3="3.71867924"
                        xFract="0.28986581"
                        y3="0.17021801"
                        yFract="0.01149423"
                        z3="8.22234908"
                        zFract="0.33856261"/>
                  <atom elementType="O"
                        id="a91"
                        x3="0.59477649"
                        xFract="0.04636199"
                        y3="5.33808354"
                        yFract="0.3604622"
                        z3="6.40461242"
                        zFract="0.26371567"/>
                  <atom elementType="O"
                        id="a92"
                        x3="8.25326316"
                        xFract="0.64333024"
                        y3="8.82860064"
                        yFract="0.59616467"
                        z3="6.47008203"
                        zFract="0.26641144"/>
                  <atom elementType="O"
                        id="a93"
                        x3="12.75290878"
                        xFract="0.99407128"
                        y3="14.47570115"
                        yFract="0.97749371"
                        z3="6.20382506"
                        zFract="0.25544807"/>
                  <atom elementType="O"
                        id="a94"
                        x3="9.79614542"
                        xFract="0.76359574"
                        y3="5.50751786"
                        yFract="0.37190351"
                        z3="5.84552298"
                        zFract="0.24069466"/>
                  <atom elementType="O"
                        id="a95"
                        x3="12.40934568"
                        xFract="0.96729102"
                        y3="10.9870131"
                        yFract="0.74191475"
                        z3="6.09267363"
                        zFract="0.25087131"/>
                  <atom elementType="O"
                        id="a96"
                        x3="3.32192583"
                        xFract="0.25893944"
                        y3="6.22951258"
                        yFract="0.4206573"
                        z3="6.21066207"
                        zFract="0.25572959"/>
                  <atom elementType="O"
                        id="a97"
                        x3="7.63389212"
                        xFract="0.59505114"
                        y3="0.22644289"
                        yFract="0.0152909"
                        z3="6.09971173"
                        zFract="0.25116111"/>
                  <atom elementType="O"
                        id="a98"
                        x3="6.07501251"
                        xFract="0.47353867"
                        y3="8.41692164"
                        yFract="0.56836542"
                        z3="9.91467476"
                        zFract="0.40824564"/>
                  <atom elementType="C"
                        id="a99"
                        x3="6.07230573"
                        xFract="0.47332768"
                        y3="8.39714956"
                        yFract="0.56703028"
                        z3="8.69266329"
                        zFract="0.35792822"/>
               </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 a23" 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="a5 a56" 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 a96" order="S"/>
                  <bond atomRefs2="a7 a84" order="S"/>
                  <bond atomRefs2="a8 a94" 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 a94" 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 a94" order="S"/>
                  <bond atomRefs2="a15 a89" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a17 a55" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a17 a56" order="S"/>
                  <bond atomRefs2="a17 a60" 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 a24" order="S"/>
                  <bond atomRefs2="a19 a87" order="S"/>
                  <bond atomRefs2="a19 a96" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a92" order="S"/>
                  <bond atomRefs2="a20 a99" order="S"/>
                  <bond atomRefs2="a21 a59" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a61" order="S"/>
                  <bond atomRefs2="a21 a60" 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 a32" order="S"/>
                  <bond atomRefs2="a23 a87" order="S"/>
                  <bond atomRefs2="a23 a86" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a99" 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 a95" order="S"/>
                  <bond atomRefs2="a27 a89" order="S"/>
                  <bond atomRefs2="a28 a96" 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 a85" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a87" order="S"/>
                  <bond atomRefs2="a33 a97" order="S"/>
                  <bond atomRefs2="a34 a88" order="S"/>
                  <bond atomRefs2="a34 a90" order="S"/>
                  <bond atomRefs2="a34 a84" order="S"/>
                  <bond atomRefs2="a35 a92" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a95" order="S"/>
                  <bond atomRefs2="a37 a86" order="S"/>
                  <bond atomRefs2="a70 a84" order="S"/>
                  <bond atomRefs2="a71 a85" order="S"/>
                  <bond atomRefs2="a72 a86" order="S"/>
                  <bond atomRefs2="a73 a87" order="S"/>
                  <bond atomRefs2="a74 a88" order="S"/>
                  <bond atomRefs2="a75 a89" order="S"/>
                  <bond atomRefs2="a76 a90" order="S"/>
                  <bond atomRefs2="a77 a91" order="S"/>
                  <bond atomRefs2="a78 a92" order="S"/>
                  <bond atomRefs2="a80 a94" order="S"/>
                  <bond atomRefs2="a81 a95" order="S"/>
                  <bond atomRefs2="a82 a96" order="S"/>
                  <bond atomRefs2="a83 a97" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
               </bondArray>
               <formula concise="CH14Br32Fe37O15">
                  <atomArray count="1 14 32 37 15" elementType="C H Br Fe O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4875.194699999998</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">850.0000</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 14 15 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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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.703</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">132.189</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
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                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.10844821</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-460.10735298</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-460.10790060</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5707</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5252003E-05</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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                        y3="0.0000"
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         </module>
      </module>
   </module>
</module>
